Abstract. Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N 3 ) with the size of the investigated problem, N (e.g., the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the ELPA library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the ScaLAPACK library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g., Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPIOpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem sizes arising in the electronic structure theory is demonstrated for current high-performance computer architectures such as Cray or Intel/Infiniband. For a ELPA -Eigenvalue Solutions for Electronic Structure Theory 2 matrix of dimension 260,000, scalability up to 295,000 CPU cores has been shown on BlueGene/P.
Convolution layers are prevalent in many classes of deep neural networks, including Convolutional Neural Networks (CNNs) which provide state-of-the-art results for tasks like image recognition, neural machine translation and speech recognition. The computationally expensive nature of a convolution operation has led to the proliferation of implementations including matrix-matrix multiplication formulation, and direct convolution primarily targeting GPUs. In this paper, we introduce direct convolution kernels for x86 architectures, in particular for Xeon and Xeon Phi systems, which are implemented via a dynamic compilation approach. Our JIT-based implementation shows close to theoretical peak performance, depending on the setting and the CPU architecture at hand. We additionally demonstrate how these JIT-optimized kernels can be integrated into a lightweight multi-node graph execution model. This illustrates that single-and multi-node runs yield high efficiencies and high imagethroughputs when executing state-of-the-art image recognition tasks on CPUs.
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