Restarted Q-Arnoldi-type methods exploiting symmetry in quadratic eigenvalue problems

The final publication is available at Springer via http://dx.doi.org/ 10.1007/s10543-016-0601-5.We investigate how to adapt the Q-Arnoldi method for the case of symmetric quadratic eigenvalue problems, that is, we are interested in computing a few eigenpairs of with M, C, K symmetric matrices. This problem has no particular structure, in the sense that eigenvalues can be complex or even defective. Still, symmetry of the matrices can be exploited to some extent. For this, we perform a symmetric linearization , where A, B are symmetric matrices but the pair (A, B) is indefinite and hence standard Lanczos methods are not applicable. We implement a symmetric-indefinite Lanczos method and enrich it with a thick-restart technique. This method uses pseudo inner products induced by matrix B for the orthogonalization of vectors (indefinite Gram-Schmidt). The projected problem is also an indefinite matrix pair. The next step is to write a specialized, memory-efficient version that exploits the block structure of A and B, referring only to the original problem matrices M, C, K as in the Q-Arnoldi method. This results in what we have called the Q-Lanczos method. Furthermore, we define a stabilized variant analog of the TOAR method. We show results obtained with parallel implementations in SLEPc.This work was supported by the Spanish Ministry of Economy and Competitiveness under Grant TIN2013-41049-P. Carmen Campos was supported by the Spanish Ministry of Education, Culture and Sport through an FPU Grant with reference AP2012-0608.Campos, C.; Román Moltó, JE. (2016). Restarted Q-Arnoldi-type methods exploiting symmetry in quadratic eigenvalue problems. BIT Numerical Mathematics. 56(4):1213-1236. https://doi.org/10.1007/s10543-016-0601-5S12131236564Bai, Z., Su, Y.: SOAR: a second-order Arnoldi method for the solution of the quadratic eigenvalue problem. SIAM J. Matrix Anal. Appl. 26(3), 640–659 (2005)Bai, Z., Day, D., Ye, Q.: ABLE: an adaptive block Lanczos method for non-Hermitian eigenvalue problems. SIAM J. Matrix Anal. Appl. 20(4), 1060–1082 (1999)Bai, Z., Ericsson, T., Kowalski, T.: Symmetric indefinite Lanczos method. In: Bai, Z., Demmel, J., Dongarra, J., Ruhe, A., van der Vorst, H. (eds.) Templates for the solution of algebraic eigenvalue problems: a practical guide, pp. 249–260. Society for Industrial and Applied Mathematics, Philadelphia (2000)Balay, S., Abhyankar, S., Adams, M., Brown, J., Brune, P., Buschelman, K., Dalcin, L., Eijkhout, V., Gropp, W., Kaushik, D., Knepley, M., McInnes, L.C., Rupp, K., Smith, B., Zampini, S., Zhang, H.: PETSc users manual. Tech. Rep. ANL-95/11 - Revision 3.6, Argonne National Laboratory (2015)Benner, P., Faßbender, H., Stoll, M.: Solving large-scale quadratic eigenvalue problems with Hamiltonian eigenstructure using a structure-preserving Krylov subspace method. Electron. Trans. Numer. Anal. 29, 212–229 (2008)Betcke, T., Higham, N.J., Mehrmann, V., Schröder, C., Tisseur, F.: NLEVP: a collection of nonlinear eigenvalue problems. ACM Trans. Math. Softw. 39(2), 7:1–7:28 (2013)Campos, C., Roman, J.E.: Parallel Krylov solvers for the polynomial eigenvalue problem in SLEPc (2015, submitted)Day, D.: An efficient implementation of the nonsymmetric Lanczos algorithm. SIAM J. Matrix Anal. Appl. 18(3), 566–589 (1997)Hernandez, V., Roman, J.E., Vidal, V.: SLEPc: a scalable and flexible toolkit for the solution of eigenvalue problems. ACM Trans. Math. Softw. 31(3), 351–362 (2005)Hernandez, V., Roman, J.E., Tomas, A.: Parallel Arnoldi eigensolvers with enhanced scalability via global communications rearrangement. Parallel Comput. 33(7–8), 521–540 (2007)Jia, Z., Sun, Y.: A refined variant of SHIRA for the skew-Hamiltonian/Hamiltonian (SHH) pencil eigenvalue problem. Taiwan J. Math. 17(1), 259–274 (2013)Kressner, D., Roman, J.E.: Memory-efficient Arnoldi algorithms for linearizations of matrix polynomials in Chebyshev basis. Numer. Linear Algebra Appl. 21(4), 569–588 (2014)Kressner, D., Pandur, M.M., Shao, M.: An indefinite variant of LOBPCG for definite matrix pencils. Numer. Algorithms 66(4), 681–703 (2014)Lancaster, P.: Linearization of regular matrix polynomials. Electron. J. Linear Algebra 17, 21–27 (2008)Lancaster, P., Ye, Q.: Rayleigh-Ritz and Lanczos methods for symmetric matrix pencils. Linear Algebra Appl. 185, 173–201 (1993)Lu, D., Su, Y.: Two-level orthogonal Arnoldi process for the solution of quadratic eigenvalue problems (2012, manuscript)Meerbergen, K.: The Lanczos method with semi-definite inner product. BIT 41(5), 1069–1078 (2001)Meerbergen, K.: The Quadratic Arnoldi method for the solution of the quadratic eigenvalue problem. SIAM J. Matrix Anal. Appl. 30(4), 1463–1482 (2008)Mehrmann, V., Watkins, D.: Structure-preserving methods for computing eigenpairs of large sparse skew-Hamiltonian/Hamiltonian pencils. SIAM J. Sci. Comput. 22(6), 1905–1925 (2001)Parlett, B.N.: The symmetric Eigenvalue problem. Prentice-Hall, Englewood Cliffs (1980) (reissued with revisions by SIAM, Philadelphia)Parlett, B.N., Chen, H.C.: Use of indefinite pencils for computing damped natural modes. Linear Algebra Appl. 140(1), 53–88 (1990)Parlett, B.N., Taylor, D.R., Liu, Z.A.: A look-ahead Lánczos algorithm for unsymmetric matrices. Math. Comput. 44(169), 105–124 (1985)de Samblanx, G., Bultheel, A.: Nested Lanczos: implicitly restarting an unsymmetric Lanczos algorithm. Numer. Algorithms 18(1), 31–50 (1998)Sleijpen, G.L.G., Booten, A.G.L., Fokkema, D.R., van der Vorst, H.A.: Jacobi-Davidson type methods for generalized eigenproblems and polynomial eigenproblems. BIT 36(3), 595–633 (1996)Stewart, G.W.: A Krylov-Schur algorithm for large eigenproblems. SIAM J. Matrix Anal. Appl. 23(3), 601–614 (2001)Su, Y., Zhang, J., Bai, Z.: A compact Arnoldi algorithm for polynomial eigenvalue problems. In: Presented at RANMEP (2008)Tisseur, F.: Tridiagonal-diagonal reduction of symmetric indefinite pairs. SIAM J. Matrix Anal. Appl. 26(1), 215–232 (2004)Tisseur, F., Meerbergen, K.: The quadratic eigenvalue problem. SIAM Rev. 43(2), 235–286 (2001)Watkins, D.S.: The matrix Eigenvalue problem: GR and Krylov subspace methods. Society for Industrial and Applied Mathematics (2007)Wu, K., Simon, H.: Thick-restart Lanczos method for large symmetric eigenvalue problems. SIAM J. Matrix Anal. Appl. 22(2), 602–616 (2000

Strategies for spectrum slicing based on restarted Lanczos methods

In the context of symmetric-definite generalized eigenvalue problems, it is often required to compute all eigenvalues contained in a prescribed interval. For large-scale problems, the method of choice is the so-called spectrum slicing technique: a shift-and-invert Lanczos method combined with a dynamic shift selection that sweeps the interval in a smart way. This kind of strategies were proposed initially in the context of unrestarted Lanczos methods, back in the 1990's. We propose variations that try to incorporate recent developments in the field of Krylov methods, including thick restarting in the Lanczos solver and a rational Krylov update when moving from one shift to the next. We discuss a parallel implementation in the SLEPc library and provide performance results. © 2012 Springer Science+Business Media, LLC.This work was supported by the Spanish Ministerio de Ciencia e Innovacion under grant TIN2009-07519.Campos González, MC.; Román Moltó, JE. (2012). Strategies for spectrum slicing based on restarted Lanczos methods. Numerical Algorithms. 60(2):279-295. https://doi.org/10.1007/s11075-012-9564-z279295602Amestoy, P.R, Duff, I.S., L’Excellent, J.Y.: Multifrontal parallel distributed symmetric and unsymmetric solvers. Comput. Methods Appl. Mech. Eng. 184(2–4), 501–520 (2000)Balay, S., Brown, J., Buschelman, K., Eijkhout, V., Gropp, W., Kaushik, D., Knepley, M., McInnes, L.C., Smith, B., Zhang, H.: PETSc users manual. Tech. Rep. ANL-95/11 - Revision 3.2, Argonne National Laboratory (2011)Ericsson, T., Ruhe, A.: The spectral transformation Lanczos method for the numerical solution of large sparse generalized symmetric eigenvalue problems. Math. Comput. 35(152), 1251–1268 (1980)Grimes, R.G., Lewis, J.G., Simon, H.D.: A shifted block Lanczos algorithm for solving sparse symmetric generalized eigenproblems. SIAM J. Matrix Anal. Appl. 15(1), 228–272 (1994)Hernandez, V., Roman, J.E., Vidal, V.: SLEPc: a scalable and flexible toolkit for the solution of eigenvalue problems. ACM Trans. Math. Softw. 31(3), 351–362 (2005)Hernandez, V., Roman, J.E., Tomas, A.: Parallel Arnoldi eigensolvers with enhanced scalability via global communications rearrangement. Parallel Comput. 33(7–8), 521–540 (2007)Marques, O.A.: BLZPACK: description and user’s guide. Tech. Rep. TR/PA/95/30, CERFACS, Toulouse, France (1995)Meerbergen, K.: Changing poles in the rational Lanczos method for the Hermitian eigenvalue problem. Numer. Linear Algebra Appl. 8(1), 33–52 (2001)Meerbergen, K., Scott, J.: The design of a block rational Lanczos code with partial reorthogonalization and implicit restarting. Tech. Rep. RAL-TR-2000-011, Rutherford Appleton Laboratory (2000)Nour-Omid, B., Parlett, B.N., Ericsson, T., Jensen, P.S.: How to implement the spectral transformation. Math. Comput. 48(178), 663–673 (1987)Olsson, K.H.A., Ruhe, A.: Rational Krylov for eigenvalue computation and model order reduction. BIT Numer. Math. 46, 99–111 (2006)Ruhe, A.: Rational Krylov sequence methods for eigenvalue computation. Linear Algebra Appl. 58, 391–405 (1984)Ruhe, A.: Rational Krylov subspace method. In: Bai, Z., Demmel, J., Dongarra, J., Ruhe, A., van der Vorst, H. (eds.) Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, Society for Industrial and Applied Mathematics, pp. 246–249. Philadelphia (2000)Sorensen, D.C.: Implicit application of polynomial filters in a k-step Arnoldi method. SIAM J. Matrix Anal. Appl. 13, 357–385 (1992)Stewart, G.W.: A Krylov–Schur algorithm for large eigenproblems. SIAM J. Matrix Anal. Appl. 23(3), 601–614 (2001)Vidal, AM., Garcia, V.M., Alonso, P., Bernabeu, M.O.: Parallel computation of the eigenvalues of symmetric Toeplitz matrices through iterative methods. J. Parallel Distrib. Comput. 68(8), 1113–1121 (2008)Wu, K., Simon, H.: Thick-restart Lanczos method for large symmetric eigenvalue problems. SIAM J. Matrix Anal. Appl. 22(2), 602–616 (2000)Zhang, H., Smith, B., Sternberg, M., Zapol, P.: SIPs: Shift-and-invert parallel spectral transformations. ACM Trans. Math. Softw. 33(2), 1–19 (2007

Inertia-based spectrum slicing for symmetric quadratic eigenvalue problems

[EN] In the quadratic eigenvalue problem (QEP) with all coefficient matrices symmetric, there can be complex eigenvalues. However, some applications need to compute real eigenvalues only. We propose a Lanczos-based method for computing all real eigenvalues contained in a given interval of large-scale symmetric QEPs. The method uses matrix inertias of the quadratic polynomial evaluated at different shift values. In this way, for hyperbolic problems, it is possible to make sure that all eigenvalues in the interval have been computed. We also discuss the general nonhyperbolic case. Our implementation is memory-efficient by representing the computed pseudo-Lanczos basis in a compact tensor product representation. We show results of computational experiments with a parallel implementation in the SLEPc library.Agencia Estatal de Investigacion, Grant/Award Number: TIN2016-75985-PCampos, C.; Román Moltó, JE. (2020). Inertia-based spectrum slicing for symmetric quadratic eigenvalue problems. Numerical Linear Algebra with Applications. 27(4):1-17. https://doi.org/10.1002/nla.2293S117274Tisseur, F., & Meerbergen, K. (2001). The Quadratic Eigenvalue Problem. SIAM Review, 43(2), 235-286. doi:10.1137/s0036144500381988Veselić, K. (2011). Damped Oscillations of Linear Systems. Lecture Notes in Mathematics. doi:10.1007/978-3-642-21335-9Grimes, R. G., Lewis, J. G., & Simon, H. D. (1994). A Shifted Block Lanczos Algorithm for Solving Sparse Symmetric Generalized Eigenproblems. SIAM Journal on Matrix Analysis and Applications, 15(1), 228-272. doi:10.1137/s0895479888151111Campos, C., & Roman, J. E. (2012). Strategies for spectrum slicing based on restarted Lanczos methods. Numerical Algorithms, 60(2), 279-295. doi:10.1007/s11075-012-9564-zLi, R., Xi, Y., Vecharynski, E., Yang, C., & Saad, Y. (2016). A Thick-Restart Lanczos Algorithm with Polynomial Filtering for Hermitian Eigenvalue Problems. SIAM Journal on Scientific Computing, 38(4), A2512-A2534. doi:10.1137/15m1054493Guo, C.-H., Higham, N. J., & Tisseur, F. (2010). An Improved Arc Algorithm for Detecting Definite Hermitian Pairs. SIAM Journal on Matrix Analysis and Applications, 31(3), 1131-1151. doi:10.1137/08074218xNiendorf, V., & Voss, H. (2010). Detecting hyperbolic and definite matrix polynomials. Linear Algebra and its Applications, 432(4), 1017-1035. doi:10.1016/j.laa.2009.10.014NakatsukasaY NoferiniV. Inertia laws and localization of real eigenvalues for generalized indefinite eigenvalue problems;2017. Preprint arXiv:1711.00495.Parlett, B. N., & Chen, H. C. (1990). Use of indefinite pencils for computing damped natural modes. Linear Algebra and its Applications, 140, 53-88. doi:10.1016/0024-3795(90)90222-xCampos, C., & Roman, J. E. (2016). Restarted Q-Arnoldi-type methods exploiting symmetry in quadratic eigenvalue problems. BIT Numerical Mathematics, 56(4), 1213-1236. doi:10.1007/s10543-016-0601-5Guo, C.-H., & Lancaster, P. (2005). Algorithms for hyperbolic quadratic eigenvalue problems. Mathematics of Computation, 74(252), 1777-1792. doi:10.1090/s0025-5718-05-01748-5Li, H., & Cai, Y. (2015). Solving the real eigenvalues of hermitian quadratic eigenvalue problems via bisection. The Electronic Journal of Linear Algebra, 30, 721-743. doi:10.13001/1081-3810.1979RomanJE CamposC RomeroE andTomasA. SLEPc users manual. DSIC‐II/24/02–Revision 3.9. D. Sistemes Informàtics i Computació Universitat Politècnica de València;2018.Hernandez, V., Roman, J. E., & Vidal, V. (2005). SLEPc. ACM Transactions on Mathematical Software, 31(3), 351-362. doi:10.1145/1089014.1089019Guo, J.-S., Lin, W.-W., & Wang, C.-S. (1995). Numerical solutions for large sparse quadratic eigenvalue problems. Linear Algebra and its Applications, 225, 57-89. doi:10.1016/0024-3795(93)00318-tSleijpen, G. L. G., Booten, A. G. L., Fokkema, D. R., & van der Vorst, H. A. (1996). Jacobi-davidson type methods for generalized eigenproblems and polynomial eigenproblems. BIT Numerical Mathematics, 36(3), 595-633. doi:10.1007/bf01731936Bai, Z., & Su, Y. (2005). SOAR: A Second-order Arnoldi Method for the Solution of the Quadratic Eigenvalue Problem. SIAM Journal on Matrix Analysis and Applications, 26(3), 640-659. doi:10.1137/s0895479803438523Güttel, S., & Tisseur, F. (2017). The nonlinear eigenvalue problem. Acta Numerica, 26, 1-94. doi:10.1017/s0962492917000034Yang, L., Sun, Y., & Gong, F. (2018). The inexact residual iteration method for quadratic eigenvalue problem and the analysis of convergence. Journal of Computational and Applied Mathematics, 332, 45-55. doi:10.1016/j.cam.2017.10.003Keçeli, M., Corsetti, F., Campos, C., Roman, J. E., Zhang, H., Vázquez-Mayagoitia, Á., … Wagner, A. F. (2018). SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package. Journal of Computational Chemistry, 39(22), 1806-1814. doi:10.1002/jcc.25350Voss, H., Werner, B., & Hadeler, K. P. (1982). A minimax principle for nonlinear eigenvalue problems with applications to nonoverdamped systems. Mathematical Methods in the Applied Sciences, 4(1), 415-424. doi:10.1002/mma.1670040126Higham, N. J., Mackey, D. S., & Tisseur, F. (2009). Definite Matrix Polynomials and their Linearization by Definite Pencils. SIAM Journal on Matrix Analysis and Applications, 31(2), 478-502. doi:10.1137/080721406Al-Ammari, M., & Tisseur, F. (2012). Hermitian matrix polynomials with real eigenvalues of definite type. Part I: Classification. Linear Algebra and its Applications, 436(10), 3954-3973. doi:10.1016/j.laa.2010.08.035Gohberg, I., Lancaster, P., & Rodman, L. (1980). Spectral Analysis of Selfadjoint Matrix Polynomials. The Annals of Mathematics, 112(1), 33. doi:10.2307/1971320RozložnÍk, M., Okulicka-DŁużewska, F., & Smoktunowicz, A. (2015). Cholesky-Like Factorization of Symmetric Indefinite Matrices and Orthogonalization with Respect to Bilinear Forms. SIAM Journal on Matrix Analysis and Applications, 36(2), 727-751. doi:10.1137/130947003Lu, D., Su, Y., & Bai, Z. (2016). Stability Analysis of the Two-level Orthogonal Arnoldi Procedure. SIAM Journal on Matrix Analysis and Applications, 37(1), 195-214. doi:10.1137/151005142Campos, C., & Roman, J. E. (2016). Parallel Krylov Solvers for the Polynomial Eigenvalue Problem in SLEPc. SIAM Journal on Scientific Computing, 38(5), S385-S411. doi:10.1137/15m1022458Higham, N. J., Mackey, D. S., Mackey, N., & Tisseur, F. (2007). Symmetric Linearizations for Matrix Polynomials. SIAM Journal on Matrix Analysis and Applications, 29(1), 143-159. doi:10.1137/050646202BalayS AbhyankarS AdamsM et al. PETSc users manual. ANL‐95/11 ‐ Revision 3.10. Argonne National Laboratory;2018.Betcke, T., Higham, N. J., Mehrmann, V., Schröder, C., & Tisseur, F. (2013). NLEVP. ACM Transactions on Mathematical Software, 39(2), 1-28. doi:10.1145/2427023.2427024Assink, J., Waxler, R., & Velea, D. (2017). A wide-angle high Mach number modal expansion for infrasound propagation. The Journal of the Acoustical Society of America, 141(3), 1781-1792. doi:10.1121/1.497757

GPU implementation of Krylov solvers for block-tridiagonal eigenvalue problems

The final publication is available at Springer via http://dx.doi.org/10.1007/978-3-319-32149-3_18In an eigenvalue problem defined by one or two matrices with block-tridiagonal structure, if only a few eigenpairs are required it is interesting to consider iterative methods based on Krylov subspaces, even if matrix blocks are dense. In this context, using the GPU for the associated dense linear algebra may provide high performance. We analyze this in an implementation done in the context of SLEPc, the Scalable Library for Eigenvalue Problem Computations. In the case of a generalized eigenproblem or when interior eigenvalues are computed with shift-and-invert, the main computational kernel is the solution of linear systems with a block-tridiagonal matrix. We explore possible implementations of this operation on the GPU, including a block cyclic reduction algorithm.This work was partially supported by the Spanish Ministry of Economy and Competitiveness under grant TIN2013-41049-P. Alejandro Lamas was supported by the Spanish Ministry of Education, Culture and Sport through grant FPU13-06655.Lamas Daviña, A.; Román Moltó, JE. (2016). GPU implementation of Krylov solvers for block-tridiagonal eigenvalue problems. En Parallel Processing and Applied Mathematics. Springer. 182-191. https://doi.org/10.1007%2F978-3-319-32149-3_18S182191Baghapour, B., Esfahanian, V., Torabzadeh, M., Darian, H.M.: A discontinuous Galerkin method with block cyclic reduction solver for simulating compressible flows on GPUs. Int. J. Comput. Math. 92(1), 110–131 (2014)Bientinesi, P., Igual, F.D., Kressner, D., Petschow, M., Quintana-Ortí, E.S.: Condensed forms for the symmetric eigenvalue problem on multi-threaded architectures. Concur. Comput. Pract. Exp. 23, 694–707 (2011)Haidar, A., Ltaief, H., Dongarra, J.: Toward a high performance tile divide and conquer algorithm for the dense symmetric eigenvalue problem. SIAM J. Sci. Comput. 34(6), C249–C274 (2012)Heller, D.: Some aspects of the cyclic reduction algorithm for block tridiagonal linear systems. SIAM J. Numer. Anal. 13(4), 484–496 (1976)Hernandez, V., Roman, J.E., Vidal, V.: SLEPc: a scalable and flexible toolkit for the solution of eigenvalue problems. ACM Trans. Math. Softw. 31(3), 351–362 (2005)Hirshman, S.P., Perumalla, K.S., Lynch, V.E., Sanchez, R.: BCYCLIC: a parallel block tridiagonal matrix cyclic solver. J. Comput. Phys. 229(18), 6392–6404 (2010)Minden, V., Smith, B., Knepley, M.G.: Preliminary implementation of PETSc using GPUs. In: Yuen, D.A., Wang, L., Chi, X., Johnsson, L., Ge, W., Shi, Y. (eds.) GPU Solutions to Multi-scale Problems in Science and Engineering. Lecture Notes in Earth System Sciences, pp. 131–140. Springer, Heidelberg (2013)NVIDIA: CUBLAS Library V7.0. Technical report, DU-06702-001 $$\_$$ v7.0, NVIDIA Corporation (2015)Park, A.J., Perumalla, K.S.: Efficient heterogeneous execution on large multicore and accelerator platforms: case study using a block tridiagonal solver. J. Parallel and Distrib. Comput. 73(12), 1578–1591 (2013)Reguly, I., Giles, M.: Efficient sparse matrix-vector multiplication on cache-based GPUs. In: Innovative Parallel Computing (InPar), pp. 1–12 (2012)Roman, J.E., Vasconcelos, P.B.: Harnessing GPU power from high-level libraries: eigenvalues of integral operators with SLEPc. In: International Conference on Computational Science. Procedia Computer Science, vol. 18, pp. 2591–2594. Elsevier (2013)Seal, S.K., Perumalla, K.S., Hirshman, S.P.: Revisiting parallel cyclic reduction and parallel prefix-based algorithms for block tridiagonal systems of equations. J. Parallel Distrib. Comput. 73(2), 273–280 (2013)Stewart, G.W.: A Krylov-Schur algorithm for large eigenproblems. SIAM J. Matrix Anal. Appl. 23(3), 601–614 (2001)Tomov, S., Nath, R., Dongarra, J.: Accelerating the reduction to upper Hessenberg, tridiagonal, and bidiagonal forms through hybrid GPU-based computing. Parallel Comput. 36(12), 645–654 (2010)Vomel, C., Tomov, S., Dongarra, J.: Divide and conquer on hybrid GPU-accelerated multicore systems. SIAM J. Sci. Comput. 34(2), C70–C82 (2012)Zhang, Y., Cohen, J., Owens, J.D.: Fast tridiagonal solvers on the GPU. In: Proceedings of the 15th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming. PPopp 2010, pp. 127–136 (2010

An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations

An a posteriori verification method is proposed for the generalized real-symmetric eigenvalue problem and is applied to densely clustered eigenvalue problems in large-scale electronic state calculations. The proposed method is realized by a two-stage process in which the approximate solution is computed by existing numerical libraries and is then verified in a moderate computational time. The procedure returns intervals containing one exact eigenvalue in each interval. Test calculations were carried out for organic device materials, and the verification method confirms that all exact eigenvalues are well separated in the obtained intervals. This verification method will be integrated into EigenKernel (https://github.com/eigenkernel/), which is middleware for various parallel solvers for the generalized eigenvalue problem. Such an a posteriori verification method will be important in future computational science.Comment: 15 pages, 7 figure

High-Performance Solvers for Dense Hermitian Eigenproblems

We introduce a new collection of solvers - subsequently called EleMRRR - for large-scale dense Hermitian eigenproblems. EleMRRR solves various types of problems: generalized, standard, and tridiagonal eigenproblems. Among these, the last is of particular importance as it is a solver on its own right, as well as the computational kernel for the first two; we present a fast and scalable tridiagonal solver based on the Algorithm of Multiple Relatively Robust Representations - referred to as PMRRR. Like the other EleMRRR solvers, PMRRR is part of the freely available Elemental library, and is designed to fully support both message-passing (MPI) and multithreading parallelism (SMP). As a result, the solvers can equally be used in pure MPI or in hybrid MPI-SMP fashion. We conducted a thorough performance study of EleMRRR and ScaLAPACK's solvers on two supercomputers. Such a study, performed with up to 8,192 cores, provides precise guidelines to assemble the fastest solver within the ScaLAPACK framework; it also indicates that EleMRRR outperforms even the fastest solvers built from ScaLAPACK's components

Adaptive BDDC in Three Dimensions

The adaptive BDDC method is extended to the selection of face constraints in three dimensions. A new implementation of the BDDC method is presented based on a global formulation without an explicit coarse problem, with massive parallelism provided by a multifrontal solver. Constraints are implemented by a projection and sparsity of the projected operator is preserved by a generalized change of variables. The effectiveness of the method is illustrated on several engineering problems.Comment: 28 pages, 9 figures, 9 table