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      “Zhores” — Petaflops supercomputer for data-driven modeling, machine learning and artificial intelligence installed in Skolkovo Institute of Science and Technology

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          Abstract

          The Petaflops supercomputer “Zhores” recently launched in the “Center for Computational and Data-Intensive Science and Engineering” (CDISE) of Skolkovo Institute of Science and Technology (Skoltech) opens up new exciting opportunities for scientific discoveries in the institute especially in the areas of data-driven modeling, machine learning and artificial intelligence. This supercomputer utilizes the latest generation of Intel and NVidia processors to provide resources for the most compute intensive tasks of the Skoltech scientists working in digital pharma, predictive analytics, photonics, material science, image processing, plasma physics and many more. Currently it places 7 th in the Russian and CIS TOP-50 (2019) supercomputer list. In this article we summarize the cluster properties and discuss the measured performance and usage modes of this new scientific instrument in Skoltech.

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          GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

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            GROMACS: fast, flexible, and free.

            This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org. (c) 2005 Wiley Periodicals, Inc.
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              TT-cross approximation for multidimensional arrays

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                Author and article information

                Journal
                Open Engineering
                Walter de Gruyter GmbH
                2391-5439
                October 26 2019
                October 26 2019
                : 9
                : 1
                : 512-520
                Affiliations
                [1 ]Skolkovo Institute of Science and Technology (Skoltech), cluster for Computational and Data-Intensive Science and Engineering (CDISE), 143026Moscow, Russian Federation
                Article
                10.1515/eng-2019-0059
                a56a3a32-52f7-46fd-bda4-069e89b44b0a
                © 2019

                http://creativecommons.org/licenses/by/4.0

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