Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

Multiscale Discriminant Saliency for Visual Attention

The bottom-up saliency, an early stage of humans' visual attention, can be considered as a binary classification problem between center and surround classes. Discriminant power of features for the classification is measured as mutual information between features and two classes distribution. The estimated discrepancy of two feature classes very much depends on considered scale levels; then, multi-scale structure and discriminant power are integrated by employing discrete wavelet features and Hidden markov tree (HMT). With wavelet coefficients and Hidden Markov Tree parameters, quad-tree like label structures are constructed and utilized in maximum a posterior probability (MAP) of hidden class variables at corresponding dyadic sub-squares. Then, saliency value for each dyadic square at each scale level is computed with discriminant power principle and the MAP. Finally, across multiple scales is integrated the final saliency map by an information maximization rule. Both standard quantitative tools such as NSS, LCC, AUC and qualitative assessments are used for evaluating the proposed multiscale discriminant saliency method (MDIS) against the well-know information-based saliency method AIM on its Bruce Database wity eye-tracking data. Simulation results are presented and analyzed to verify the validity of MDIS as well as point out its disadvantages for further research direction.Comment: 16 pages, ICCSA 2013 - BIOCA sessio

Fast and Accurate Simulation Technique for Large Irregular Arrays

A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique to compute the interactions between MBFs. The Harmonic-polynomial (HARP) model is established for the near-field interactions in a modified system of coordinates. For extremely large arrays made of complex antennas, two approaches assuming a limited radius of influence for mutual coupling are considered: one is based on a sparse-matrix LU decomposition and the other one on a tessellation of the array in the form of overlapping sub-arrays. The computation of all embedded element patterns is sped up with the help of the non-uniform FFT algorithm. Extensive validations are shown for arrays of log-periodic antennas envisaged for the low-frequency SKA (Square Kilometer Array) radio-telescope. The analysis of SKA stations with such a large number of elements has not been treated yet in the literature. Validations include comparison with results obtained with commercial software and with experiments. The proposed method is particularly well suited to array synthesis, in which several orders of magnitude can be saved in terms of computation time.Comment: The paper was submitted to IEEE Transaction on Antennas and Propagation on 01 - Feb.- 2017. The paper is 12 pages with 18 figure

ATK-ForceField: A New Generation Molecular Dynamics Software Package

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.Comment: 28 pages, 9 figure