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An efficient tensor transpose algorithm for multicore CPU, Intel Xeon Phi, and NVidia Tesla GPU

An efficient parallel tensor transpose algorithm is suggested for shared-memory computing units, namely, multicore CPU, Intel Xeon Phi, and NVidia GPU. The algorithm operates on dense tensors (multidimensional arrays) and is based on the optimization of cache utilization on x86 CPU and the use of shared memory on NVidia GPU. From the applied side, the ultimate goal is to minimize the overhead encountered in the transformation of tensor contractions into matrix multiplications in computer implementations of advanced methods of quantum many-body theory (e.g., in electronic structure theory and nuclear physics). A particular accent is made on higher-dimensional tensors that typically appear in the so-called multireference correlated methods of electronic structure theory. Depending on tensor dimensionality, the presented optimized algorithms can achieve an order of magnitude speedup on x86 CPUs and 2-3 times speedup on NVidia Tesla K20X GPU with respect to the na ve scattering algorithm (no memory access optimization). Furthermore, the tensor transpose routines developed in this work have been incorporated into a general-purpose tensor algebra library (TAL-SH).

97 MATHEMATICS AND COMPUTING↗

Kokkos Tensor Library

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97 MATHEMATICS AND COMPUTING↗

Positivity of linear maps under tensor powers

We investigate linear maps between matrix algebras that remain positive under tensor powers, i.e., under tensoring with n copies of themselves. Completely positive and completely co-positive maps are trivial examples of this kind. We show that for every n ∈ ℕ, there exist non-trivial maps with this property and that for two-dimensional Hilbert spaces there is no non-trivial map for which this holds for all n. For higher dimensions, we reduce the existence question of such non-trivial “tensor-stable positive maps” to a one-parameter family of maps and show that an affirmative answer would imply the existence of non-positive partial transpose bound entanglement. As an application, we show that any tensor-stable positive map that is not completely positive yields an upper bound on the quantum channel capacity, which for the transposition map gives the well-known cb-norm bound. We, furthermore, show that the latter is an upper bound even for the local operations and classical communications-assisted quantum capacity, and that moreover it is a strong converse rate for this task.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Renormalization group analysis of the Reynolds stress transport equation

The pressure velocity correlation and return to isotropy term in the Reynolds stress transport equation are analyzed using the Yakhot-Orszag renormalization group. The perturbation series for the relevant correlations, evaluated to lowest order in the epsilon-expansion of the Yakhot-Orszag theory, are infinite series in tensor product powers of the mean velocity gradient and its transpose. Formal lowest order Pade approximations to the sums of these series produce a fast pressure strain model of the form proposed by Launder, Reece, and Rodi, and a return to isotropy model of the form proposed by Rotta. In both cases, the model constant are computed theoretically. The predicted Reynolds stress ratios in simple shear flows are evaluated and compared with experimental data. The possibility is discussed of driving higher order nonlinear models by approximating the sums more accurately.

Rubinstein, R.↗

Renormalization group methods for the Reynolds stress transport equations

The Yakhot-Orszag renormalization group is used to analyze the pressure gradient-velocity correlation and return to isotropy terms in the Reynolds stress transport equations. The perturbation series for the relevant correlations, evaluated to lowest order in the epsilon-expansion of the Yakhot-Orszag theory, are infinite series in tensor product powers of the mean velocity gradient and its transpose. Formal lowest order Pade approximations to the sums of these series produce a rapid pressure strain model of the form proposed by Launder, Reece, and Rodi, and a return to isotropy model of the form proposed by Rotta. In both cases, the model constants are computed theoretically. The predicted Reynolds stress ratios in simple shear flows are evaluated and compared with experimental data. The possibility is discussed of deriving higher order nonlinear models by approximating the sums more accurately. The Yakhot-Orszag renormalization group provides a systematic procedure for deriving turbulence models. Typical applications have included theoretical derivation of the universal constants of isotropic turbulence theory, such as the Kolmogorov constant, and derivation of two equation models, again with theoretically computed constants and low Reynolds number forms of the equations. Recent work has applied this formalism to Reynolds stress modeling, previously in the form of a nonlinear eddy viscosity representation of the Reynolds stresses, which can be used to model the simplest normal stress effects. The present work attempts to apply the Yakhot-Orszag formalism to Reynolds stress transport modeling.

Rubinstein, R.↗

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗

Bilinear electric-field characteristics in the problem of the galvanomagnetic properties of composite materials

Some general properties of the effective conductivity tensor σ̂{sub e} of a composite material placed in magnetic field H are considered. It is shown that the derivatives of the tensor σ̂{sub e} components with respect to their arguments can be expressed in terms of various bilinear characteristics, namely, the mean products of the electric fields in an initial system and the “transposed” system (which differs from the initial system in the substitution H → −H). At H → 0, the general formulas derived in this work yield the well-known expressions for the Hall coefficient and magnetoresistance that are valid for the case of weak magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗