Improving I/O Performance for Exascale Applications through Online Data Layout Reorganization

The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based on particle-mesh methods and use advanced algorithms, especially dynamic load-balancing and mesh-refinement, to achieve high performance on Exascale machines. Yet, as such algorithms improve parallel application efficiency, they raise new challenges for I/O logic due to their irregular and dynamic data distributions. Thus, while the enormous data rates of Exascale simulations already challenge existing file system write strategies, the need for efficient read and processing of generated data introduces additional constraints on the data layout strategies that can be used when writing data to secondary storage. We review these I/O challenges and introduce two online data layout reorganization approaches for achieving good tradeoffs between read and write performance. We demonstrate the benefits of using these two approaches for the ECP particle-in-cell simulation WarpX, which serves as a motif for a large class of important Exascale applications. We show that by understanding application I/O patterns and carefully designing data layouts we can increase read performance by more than 80 percent

Study of the ρ\rho, ω\omega, ϕ→ηγ→7γ\phi\to\eta\gamma\to 7\gamma Decays with an SND Detector on a VEPP-2M Collider

The $e^+e^-\to\eta\gamma\to 7\gamma$ process was studied in the energy range $2E=600\div 1060$ MeV with an SND detector on a VEPP-2M $e^+e^-$ collider. The decay branching ratios $B(\phi\to\eta\gamma)=(1.343\pm 0.012\pm 0.055)\cdot 10^{-2}$, $B(\omega\to\eta\gamma)=(4.60\pm 0.72\pm 0.19)\cdot 10^{-4}$, and $B(\rho\to\eta\gamma)=(2.69\pm 0.32\pm 0.16)\cdot 10^{-4}$ were measured.Comment: 5 pages, 4 figure

Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems

The antisymmetric magnetic interaction is studied using correlated wave-function-based calculations in oxo-bridged copper bimetallic complexes. All of the anisotropic multispin Hamiltonian parameters are extracted using spin-orbit state interaction and effective Hamiltonian theory. It is shown that the methodology is accurate enough to calculate the antisymmetric terms, while the small symmetric anisotropic interactions require more sophisticated calculations. The origin of the antisymmetric anisotropy is analyzed, and the effect of geometrical deformations is addressed.

Density functional theory

Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties. A wide range of spectroscopic parameters is nowadays accessible with DFT, including quantities related to infrared and optical spectra, X-ray absorption and Mössbauer, as well as all of the magnetic properties connected with electron paramagnetic resonance spectroscopy except relaxation times. We highlight each of these fields of application with selected examples from the recent literature and comment on the capabilities and limitations of current methods

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

In this work, a relativistic version of the state-averaged complete active space self-consistent field method is developed (spin-orbit coupled state-averaged complete active space self-consistent field; CAS-SOC). The program follows a “one-step strategy” and treats the spin-orbit interaction (SOC) on the same footing as the electron-electron interaction. As opposed to other existing approaches, the program employs an intermediate coupling scheme in which spin and space symmetry adapted configuration space functions are allowed to interact via SOC. This adds to the transparency and computational efficiency of the procedure. The approach requires the utilization of complex-valued configuration interaction coefficients, but the molecular orbital coefficients can be kept real-valued without loss of generality. Hence, expensive arithmetic associated with evaluation of complex-valued transformed molecular integrals is completely avoided. In order to investigate the quality of the calculated wave function, we extended the method to the calculation of electronic g-tensors. As the SOC is already treated to all orders in the SA-CASSCF process, first order perturbation theory with the Zeeman operator is sufficient to accomplish this task. As a test-set, we calculated g-tensors of a set of diatomics, a set of d1 transition metal complexes MOX4n−, and a set of 5f1 actinide complexes AnX6n−. These calculations reveal that the effect of the wavefunction relaxation due to variation inclusion of SOC is of the same order of magnitude as the effect of inclusion of dynamic correlation and hence cannot be neglected for the accurate prediction of electronic g-tensors

First-principles calculations of zero-field splitting parameters

In this work, an implementation of an approach to calculate the zero-field splitting (ZFS) constants in the framework of ab initio methods such as complete active space self-consistent field, multireference configuration interaction, or spectroscopy oriented configuration interaction is reported. The spin-orbit coupling (SOC) contribution to ZFSs is computed using an accurate multicenter mean-field approximation for the Breit-Pauli Hamiltonian. The SOC parts of ZFS constants are obtained directly after diagonalization of the SOC operator in the basis of a preselected number of roots of the spin-free Hamiltonian. This corresponds to an infinite order treatment of the SOC in terms of perturbation theory. The spin-spin (SS) part is presently estimated in a mean-field fashion and appears to yield results close to the more complete treatments available in the literature. Test calculations for the first- and second-row atoms as well as first-row transition metal atoms and a set of diatomic molecules show accurate results for the SOC part of ZFSs. SS contributions have been found to be relatively small but not negligible (exceeding 1cm−1 for oxygen molecule). At least for the systems studied in this work, it is demonstrated that the presented method provides much more accurate estimations for the SOC part of ZFS constants than the emerging density functional theory approaches