Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Lazzaro, Alfio"'
Autor:
Lazzaro, Alfio
Containers represent a convenient way of packing applications with dependencies for easy user-level installation and productivity. When running on supercomputers, it becomes crucial to optimize the containers to exploit the performance optimizations
Externí odkaz:
http://arxiv.org/abs/2407.19928
Autor:
Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning poten
Externí odkaz:
http://arxiv.org/abs/2104.08245
Artificial Intelligence (AI) applications based on Deep Neural Networks (DNN) or Deep Learning (DL) have become popular due to their success in solving problems likeimage analysis and speech recognition. Training a DNN is computationally intensive an
Externí odkaz:
http://arxiv.org/abs/2008.11675
Autor:
Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., Garcia, Alberto, Garcia-Suarez, Victor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Kucukbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, Lopez-Duran, David, Lopez-Tarifa, Pablo, Luders, Martin, Marques, Miguel A. L., Minar, Jan, Mohr, Stephan, Mostofi, Arash A., O'Cais, Alan, Payne, Mike C., Ruh, Thomas, Smith, Daniel G. A., Soler, Jose M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the cod
Externí odkaz:
http://arxiv.org/abs/2005.05756
Autor:
Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borstnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic
Externí odkaz:
http://arxiv.org/abs/2003.03868
Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient determinat
Externí odkaz:
http://arxiv.org/abs/1910.13555
Most, if not all the modern scientific simulation packages utilize matrix algebra operations. Among the operation of the linear algebra, one of the most important kernels is the multiplication of matrices, dense and sparse. Examples of application of
Externí odkaz:
http://arxiv.org/abs/1910.04796
Autor:
Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian
Publikováno v:
In Parallel Computing July 2022 111
Publikováno v:
Advances in Parallel Computing, Volume 32: Parallel Computing is Everywhere, pp 47 - 56, 2018, IOS Press
Multiplication of two sparse matrices is a key operation in the simulation of the electronic structure of systems containing thousands of atoms and electrons. The highly optimized sparse linear algebra library DBCSR (Distributed Block Compressed Spar
Externí odkaz:
http://arxiv.org/abs/1708.03604
Matrix-matrix multiplication is a basic operation in linear algebra and an essential building block for a wide range of algorithms in various scientific fields. Theory and implementation for the dense, square matrix case are well-developed. If matric
Externí odkaz:
http://arxiv.org/abs/1705.10218