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Deploying Elbrus VLIW CPU Ecosystem for Materials Science Calculations: Performance and Problems.
P. 543-553.
Modern Elbrus-4S and Elbrus-8S processors show floating point performance comparable to the popular Intel processors in the field of high-performance computing. Tasks oriented to take advantage of the VLIW architecture show even greater efficiency on Elbrus processors. In this paper the efficiency of the most popular materials science codes in the field of classical molecular dynamics and quantum-mechanical calculations is considered. A comparative analysis of the performance of these codes on Elbrus processor and other modern processors is carried out.
Stegailov V., Дергунов Д. О., Timofeev A., , in : Communications in Computer and Information Science. Vol. 910: Parallel Computational Technologies.: Springer, 2018. P. 92-103.
Modern Elbrus-4S and Elbrus-8S processors provide a level of floating-point performance close to that of widespread x86_64 CPUs that are predominantly used in high-performance computing (HPC). The uniqueness of the software ecosystem of Elbrus processors requires special attention in the case of their deployment for execution of mainstream computational codes. In this paper, we consider ...
Added: March 10, 2019
Stegailov V., Timofeev A., , in : Суперкомпьютерные дни в России: Труды международной конференции (24-25 сентября 2018 г., г. Москва). : М. : МГУ, 2018. P. 149-159.
Modern Elbrus-4S and Elbrus-8S processors show floating point performance comparable to the popular Intel processors in the field of high-performance computing. Tasks oriented to take advantage of the VLIW architecture show even greater efficiency on Elbrus processors. In this paper the efficiency of the most popular materials science codes in the field of classical molecular ...
Added: October 31, 2018
Kondratyuk N., Nikolskiy V., Pavlov D. et al., International Journal of High Performance Computing Applications 2021 Vol. 35 No. 4 P. 312-324
Classical molecular dynamics (MD) calculations represent a significant part of the utilization time of high-performance computing systems. As usual, the efficiency of such calculations is based on an interplay of software and hardware that are nowadays moving to hybrid GPU-based technologies. Several well-developed open-source MD codes focused on GPUs differ both in their data management ...
Added: June 25, 2021
Vecher V., Nikolskiy V., Stegailov V., , in : Supercomputing. RuSCDays 2016. Communications in Computer and Information Science. Revised Selected Papers. Vol. 687.: Springer, 2016. P. 78-90.
Energy consumption of hybrid systems is an actual problem of modern high-performance computing. The trade-off between power consumption and performance becomes more and more prominent. In this paper, we discuss the energy and power efficiency of two modern hybrid minicomputers Jetson TK1 and TX1. We use the Empirical Roofline Tool to obtain peak performance data ...
Added: May 31, 2017
Stegailov V., Vecher V., , in : Communications in Computer and Information Science. Book 793: Supercomputing.: Switzerland : Springer, 2017. P. 430-441.
Nowadays, the wide spectrum of Intel Xeon processors is available. The new Zen CPU architecture developed by AMD has extended the number of options for x86_64 HPC hardware. This large number of options makes the optimal CPU choice for HPC systems not a straightforward procedure. Such a co-design procedure should follow the requests from the ...
Added: November 29, 2017
Kondratyuk N., Smirnov G., Agarkov A. et al., , in : Supercomputing. RuSCDays 2019. Communications in Computer and Information Science. Vol. 1129: Supercomputing. RuSCDays 2019.: Springer, 2019. P. 597-609.
8 of top 10 supercomputers of Top500 list published in November 2018 consist of computing nodes with hybrid architectures that require special programming techniques. 5 systems among these are based on Nvidia GPUs. In this paper, we consider the benchmark results of the brand new hybrid supercomputer installed in March 2019 in NRU HSE. This ...
Added: December 11, 2019
Nikolskiy V., Stegailov V., , in : Parallel Computing: Technology Trends. : IOS Press, 2020. P. 565-573.
In this work, a new algorithm was developed for calculating the fourpoint water model TIP4P on graphics accelerators. It was designed as a part of the flexible molecular dynamics modeling package LAMMPS in the library module “GPU”. In this paper we describe two approaches to implement the TIP4P model for GPU: 1) to divide the ...
Added: March 27, 2020
Gorchakov A., Amirkhanova G., Duysenbaeva A., DEStech Publications,Inc., 2018
In this paper we consider the problem of finding the energy minimum of the aggregate of atoms of a fragment of a planar crystal lattice. To calculate the energy, the Brennor or
REBO (reactive empirical bond order) method is used. The REBO potential is calculated using
the LAMMPS package (Large-scale Atomic / Molecular Massively Parallel Simulator). As ...
Added: October 31, 2018
Nikolskiy V., Vecher V., Stegailov V., , in : Supercomputing. RuSCDays 2016. Communications in Computer and Information Science. Revised Selected Papers. Vol. 687.: Springer, 2016. P. 199-211.
In this paper we consider the efficiency of hybrid systemson-a-chip for high-performance calculations. Firstly, we build Roofline performance models for the systems considered using Empirical Roofline Toolkit and compare the results with the theoretical estimates. Secondly, we use LAMMPS as an example of the molecular dynamic package to demonstrate its performance and efficiency in various ...
Added: May 31, 2017
Pavlov D., Galigerov V., Kolotinskii D. et al., International Journal of High Performance Computing Applications 2023
Fluid dynamics is a ubiquitous problem that arises in different branches of science and industry. It is usually tackled by numerically solving differential equations on a finite grid. Molecular dynamics was not a feasible tool to approach fluid dynamics until very recently due to its disproportional computational complexity. In this paper we propose a new ...
Added: July 18, 2023
Serzhantova M. V., Titov M. A., Obvertkin I. V., Journal of Physics: Conference Series 2019 No. 1353 Article 012020
This article presents a research on Hexagonal Boron Nitride (h-BN) monolayer cell strain effect 2 % and 4 %. Structure of h-BN with nitrogen vacancy, with boron vacancy and with divacancy was considered for this. The calculations were carried out within framework of the density functional formalism with gradient corrections and using the VASP package. ...
Added: February 20, 2023