Applying OOC Techniques in the Reduction to Condensed Form for Very Large Symmetric Eigenproblems on GPUs

In this paper we address the reduction of a dense matrix to tridiagonal form for the solution of symmetric eigenvalue problems on a graphics processor (GPU) when the data is too large to fit into the accelerator memory. We apply out-of-core techniques to a three-stage algorithm, carefully redesigning the first stage to reduce the number of data transfers between the CPU and GPU memory spaces, maintain the memory requirements on the GPU within limits, and ensure high performance by featuring a high ratio between computation and communication

Algorithm-Based Fault Tolerance for Two-Sided Dense Matrix Factorizations

The mean time between failure (MTBF) of large supercomputers is decreasing, and future exascale computers are expected to have a MTBF of around 30 minutes. Therefore, it is urgent to prepare important algorithms for future machines with such a short MTBF. Eigenvalue problems (EVP) and singular value problems (SVP) are common in engineering and scientific research. Solving EVP and SVP numerically involves two-sided matrix factorizations: the Hessenberg reduction, the tridiagonal reduction, and the bidiagonal reduction. These three factorizations are computation intensive, and have long running times. They are prone to suffer from computer failures. We designed algorithm-based fault tolerant (ABFT) algorithms for the parallel Hessenberg reduction and the parallel tridiagonal reduction. The ABFT algorithms target fail-stop errors. These two fault tolerant algorithms use a combination of ABFT and diskless checkpointing. ABFT is used to protect frequently modified data . We carefully design the ABFT algorithm so the checksums are valid at the end of each iterative cycle. Diskless checkpointing is used for rarely modified data. These checkpoints are in the form of checksums, which are small in size, so the time and storage cost to store them in main memory is small. Also, there are intermediate results which need to be protected for a short time window. We store a copy of this data on the neighboring process in the process grid. We also designed algorithm-based fault tolerant algorithms for the CPU-GPU hybrid Hessenberg reduction algorithm and the CPU-GPU hybrid bidiagonal reduction algorithm. These two fault tolerant algorithms target silent errors. Our design employs both ABFT and diskless checkpointing to provide data redundancy. The low cost error detection uses two dot products and an equality test. The recovery protocol uses reverse computation to roll back the state of the matrix to a point where it is easy to locate and correct errors. We provided theoretical analysis and experimental verification on the correctness and efficiency of our fault tolerant algorithm design. We also provided mathematical proof on the numerical stability of the factorization results after fault recovery. Experimental results corroborate with the mathematical proof that the impact is mild

ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems

Solving dense Hermitian eigenproblems arranged in a sequence with direct solvers fails to take advantage of those spectral properties which are pertinent to the entire sequence, and not just to the single problem. When such features take the form of correlations between the eigenvectors of consecutive problems, as is the case in many real-world applications, the potential benefit of exploiting them can be substantial. We present ChASE, a modern algorithm and library based on subspace iteration with polynomial acceleration. Novel to ChASE is the computation of the spectral estimates that enter in the filter and an optimization of the polynomial degree which further reduces the necessary FLOPs. ChASE is written in C++ using the modern software engineering concepts which favor a simple integration in application codes and a straightforward portability over heterogeneous platforms. When solving sequences of Hermitian eigenproblems for a portion of their extremal spectrum, ChASE greatly benefits from the sequence's spectral properties and outperforms direct solvers in many scenarios. The library ships with two distinct parallelization schemes, supports execution over distributed GPUs, and it is easily extensible to other parallel computing architectures.Comment: 33 pages. Submitted to ACM TOM

Efficient Algorithms for Solving Structured Eigenvalue Problems Arising in the Description of Electronic Excitations

Matrices arising in linear-response time-dependent density functional theory and many-body perturbation theory, in particular in the Bethe-Salpeter approach, show a 2 × 2 block structure. The motivation to devise new algorithms, instead of using general purpose eigenvalue solvers, comes from the need to solve large problems on high performance computers. This requires parallelizable and communication-avoiding algorithms and implementations. We point out various novel directions for diagonalizing structured matrices. These include the solution of skew-symmetric eigenvalue problems in ELPA, as well as structure preserving spectral divide-and-conquer schemes employing generalized polar decompostions

High-performance SVD partial spectrum computation

We introduce a new singular value decomposition (SVD) solver based on the QR-based Dynamically Weighted Halley (QDWH) algorithm for computing the partial spectrum SVD (QDWHpartial-SVD) problems. By optimizing the rational function underlying the algorithms in the desired part of the spectrum only, the QDWHpartial-SVD algorithm efficiently computes a fraction (say 1-20%) of the leading singular values/vectors. We develop a high-performance implementation of QDWHpartial-SVD 1 on distributed-memory manycore systems and demonstrate its numerical robustness. We perform a benchmarking campaign against counterparts from the state-of-theart numerical libraries across various matrix sizes using up to 36K MPI processes. Experimental results show performance speedups for QDWHpartial-SVD up to 6X and 2X against vendor-optimized PDGESVD from ScaLAPACK and KSVD on a Cray XC40 system using 1152 nodes based on two-socket 16-core Intel Haswell CPU, respectively. We also port our QDWHpartial-SVD software library to a system composed of 256 nodes with two-socket 64-Core AMD EPYC Milan CPU and achieve performance speedup up to 4X compared to vendor-optimized PDGESVD from ScaLAPACK. We also compare energy consumption for the two algorithms and demonstrate how QDWHpartial-SVD can further outperform PDGESVD in that regard by performing fewer memory-bound operations

GPU implementation of block transforms

Traditionally, intensive floating-point computational ability of Graphics Processing Units (GPUs) has been mainly limited for rendering and visualization application by architecture and programming model. However, with increasing programmability and architecture progress, GPUs inherent massively parallel computational ability have become an essential part of today\u27s mainstream general purpose (non-graphical) high performance computing system. It has been widely reported that adapted GPU-based algorithms outperform significantly their CPU counterpart. The focus of the thesis is to utilize NVIDIA CUDA GPUs to implement orthogonal transforms such as signal dependent Karhunen-Loeve Transform and signal independent Discrete Cosine Transform. GPU architecture and programming model are examined. Mathematical preliminaries of orthogonal transform, eigen-analysis and algorithms are re-visited. Due to highly parallel structure, GPUs are well suited to such computation. Further, the thesis examines multiple implementations schemes and configuration, measurement of performance is provided. A real time processing display application frame is developed to visually exhibit GPU compute capability

Ab initio nuclear structure calculations with GPU acceleration

We present a description of our {\em ab initio} nuclear structure formalism and its implementation in our highly parallel codebase. We discuss our strategy for incorporating hardware acceleration with Graphics Processing Units and the timing improvements that it produced. Finally, we use these systems to perform an extensive range of {\em ab initio} calculations for neutron drops in 10 and 20 MeV external harmonic-oscillator traps using chiral nucleon-nucleon plus three-nucleon interactions. We present ground state energies and energy differences, radii, internal energies, and level splitting physics results for neutron numbers $N$ = $2 - 40$ using the no-core full configuration model. We compare with quantum Monte Carlo results using AV8$^\prime$ with Urbana IX and Illinois-7 3N forces, where available, and with the nonlocal NN interaction JISP16. These results lead to insights on the distinctions between candidates for the nuclear strong interaction and inform applications to develop new generations of energy density functionals for nuclei. In addition, in light of a promising new correlation between neutron drop and nuclear observables, we present expanded $N=20$ neutron drop results and use the correlation to compare them with the experimental result for the difference in neutron and proton radii of $^{48}$Ca