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Floating-point performance of ARM cores and their efficiency in classical molecular dynamics
Journal of Physics: Conference Series. 2016. Vol. 681. No. 012049. P. 1-6.
Nikolskiy V., Stegailov V.
Supercomputing of the exascale era is going to be inevitably limited by power efficiency. Nowadays different possible variants of CPU architectures are considered. Recently the development of ARM processors has come to the point when their floating point performance can be seriously considered for a range of scientic applications. In this work we present the analysis of the flooating point performance of the latest ARM cores and their efficiency for the algorithms of classical molecular dynamics.
Publication based on the results of:
Nikolskiy V., Stegailov V., Вычислительные методы и программирование 2015 Т. 16 С. 578-585
Supercomputing of the exascale era is inevitably limited by power efficiency. Nowadays, different CPU architectures are considered as possible choices for these purposes. Recently, the development of ARM processors has come to the point when their floating point performance can be seriously considered for a range of scientific applications. In this paper, we present an ...
Added: November 16, 2015
Morozov I., Valuev I. A., Contributions to Plasma Physics 2012 Vol. 52 P. 140-144
The method ofWave Packet Molecular Dynamics Method (WPMD) is a promising replacement of the classical molecular dynamics for the simulations of many-electron systems including nonideal plasmas. In this contribution we report on a packet splitting technique where an electron is represented by multiple Gaussians, with mixing coefficients playing the role of additional dynamic variables. It ...
Added: October 28, 2013
Morozov I., Norman G. E., Insepov Z. et al., Physical Review Special Topics - Accelerators and Beams 2012 Vol. 15 P. 053501
This paper describes the surface environment of the dense plasma arcs that damage rf accelerators, tokamaks, and other high gradient structures. We simulate the dense, nonideal plasma sheath near a metallic surface using molecular dynamics (MD) to evaluate sheaths in the non-Debye region for high density, low temperature plasmas. We use direct two-component MD simulations ...
Added: October 28, 2013
Kokhov V. A., Ткаченко С. В., Программные продукты и системы 2010 № 4 С. 22-22
The article describes the original software tools for an experimental estimation of computational complexity of software solutions for problems on graph models of systems. The classes of the solved problems and the tools for analysis of results are listed. The method based on selection of graph models by their structural complexity is introduced. ...
Added: October 14, 2012
Lavrinenko Y. S., Morozov I.V., Valuev I. A., Contributions to Plasma Physics 2016 Vol. 56 P. 448-458
The influence of boundary conditions for the classical and wave packet molecular dynamics (MD) simulations of nonideal electron-ion plasma is studied. We start with the classical MD and perform a comprehensive study of convergence of the per-particle potential energy and pressure with the number of particles using both the nearest image method (periodic boundaries) and ...
Added: June 28, 2016
Остроумова Г. М., Орехов Н. Д., Stegailov V., Diamond and Related Materials 2019 Vol. 94 P. 14-20
Formation of carbon nanoparticles is an important type of complex non-equilibrium processes that require precise atomistic theoretical understanding. In this work, we consider the process of ultrafast cooling of pure carbon gas that results in nucleation of an onion-like fullerene. The model is based on molecular dynamics simulation with the interaction between carbon atoms described ...
Added: February 22, 2019
Stegailov V., Dlinnova E., Ismagilov T. et al., International Journal of High Performance Computing Applications 2019 Vol. 33 No. 3 P. 507-521
In this paper, we describe the Desmos supercomputer that consists of 32 hybrid nodes connected by a low-latency highbandwidth Angara interconnect with torus topology. This supercomputer is aimed at cost-effective classical molecular dynamics calculations. Desmos serves as a test bed for the Angara interconnect that supports 3D and 4D torus network topologies, and verifies its ...
Added: November 11, 2018
Tatarnikov A., Kamkin A., Проценко А. С. et al., Труды Института системного программирования РАН 2016 Т. 28 № 6 С. 87-102
ARM is a family of microprocessor instruction set architectures developed in a company with the same name. The newest architecture of this family, ARMv8, contains a large number of instructions of various types and is notable for its complex organization of virtual memory, which includes hardware support for multilevel address translation and virtualization. All of ...
Added: November 24, 2017
Romanov A. Yu., Stempkovsky A. L., Lariushkin I. V. et al., IEEE Access 2021 Vol. 9 P. 82318-82324
Modern computational tasks are often required to not only guarantee predefined accuracy, but get the result fast. Optimizing calculations using floating point numbers, as opposed to integers, is a non-trivial task. For this reason, there is a need to explore new ways to improve such operations. This paper presents analysis and comparison of various floating ...
Added: July 26, 2021
Fomichev M., Ulyanov M., Головешкин В. А. et al., International Journal of Open Information Technologies 2016 Т. 4 № 12 С. 131-137
It is shown that the logarithm of the complexity (number of nodes in the decision tree of a branch and bound algorithm) of the individual traveling salesman problem is approximately normally distributed. We use a linear regression model (logarithm of the complexity — standard normal distribution) to estimate parameters of normal distribution, which fit the ...
Added: August 19, 2017
Grabowski P. E., Markmann A., Morozov I.V. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2013 Vol. 87 P. 063104
The wave packet molecular dynamics (WPMD) method provides a variational approximation to the solution of the time-dependent Schr¨odinger equation. Its application in the field of high-temperature dense plasmas has yielded diverging electron width (spreading), which results in diminishing electron-nuclear interactions. Electron spreading has previously been ascribed to a shortcoming of the WPMD method and has ...
Added: October 28, 2013
Raitza T., Reinholz H., Roepke G. et al., Journal of Physics A: Mathematical and Theoretical 2009 Vol. 42 P. 214048
Laser excited small metallic clusters are simulated using classical pseudo potential molecular dynamics simulations. Time-dependent distribution functions are obtained from the electron and ion trajectories in order to investigate plasma properties. The question of local thermodynamic equilibrium is addressed, and size effects are considered. Results for the electron distribution in phase space are given, which ...
Added: March 14, 2014
Sokolov A. V., Автоматизация и современные технологии 2010 № 3 С. 25-32
Formulae for statement carelessness measure calculation, conceptions, classification system with uneven description are substantiated. Conceptions of the search completeness and accuracy in the uneven event are specified and calculating formulae for their valuation are derived. Relationship between description carelessness and search efficiency is formed. Construction method of the curve of the search efficiency pareto-optimum parameters ...
Added: September 28, 2012
Morozov I., Reinholz H., Roepke G. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2005 Vol. 71 P. 066408
The optical conductivity for dense Coulomb systems is investigated using molecular dynamics simulations
on the basis of pseudopotentials to mimic quantum effects. Starting from linear response theory, the
response in the long-wavelength limit k=0 can be expressed by different types of autocorrelation functions
sACF’sd such as the current ACF, the force ACF, or the charge density ACF. Consistent ...
Added: March 14, 2014
Morozov I., Valuev I. A., Journal of Physics A: Mathematical and Theoretical 2009 Vol. 42 P. 214044
The problem ofwave packet broadening in themethod ofwave packet molecular dynamics simulations of electron–ion nonideal plasmas is discussed. It is shown that when using a harmonic restrictive potential for the packet widths, simulation results depend strongly on the constraint parameter. Two new approaches to constraining the packet broadening in a less stringent way are analyzed: ...
Added: March 14, 2014
Kudryashov E., Мельник Д. М., Монаков А. В., Труды Института системного программирования РАН 2016 Т. 28 № 1 С. 63-80
The paper discusses an optimization approach for external calls in positionindependent code that is based on loading the callee address immediately at the call site from the Global Offset Table (GOT), avoiding the use of the Procedure Linkage Table (PLT). Normally the Linux toolchain creates the PLT both in the main executable (which comprises position-dependent ...
Added: November 5, 2018
Morozov I.V., Kazennov A. M., Bystryi R.G. et al., Computer Physics Communications 2011 Vol. 182 P. 1974-1978
We report on simulation technique and benchmarks for molecular dynamics simulations of the relaxation processes in solids and liquids using the graphics processing units (GPUs). The implementation of a manybody potential such as the embedded atom method (EAM) on GPU is discussed. The benchmarks obtained by LAMMPS and HOOMD packages for simple Lennard-Jones liquids and ...
Added: October 28, 2013
NY : Nova Science Publishers, Inc., 2017
In this book, the original papers have been collected that demonstrate the efficient use of the computer molecular dynamics (MD) simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This volume contains the Proceedings of the International Symposium KSCMBS-2016 ”Khujand Symposium on Computational Materials and Biological Sciences” (10 th Japan–Russia ...
Added: November 14, 2017
М. : Издательский центр «Российский государственный гуманитарный университет», 2019
Сборник включает 27 докладов международной конференции по компьютерной лингвистике и интеллектуальным технологиям «Диалог 2019», не вошедшие в ежегодник «Компьютерная лингвистика и интеллектуальные технологии», но рекомендованные Программным Комитетом к представлению на конференции. Для специалистов в области теоретической и прикладной лингвистики и интеллектуальных технологий. ...
Added: December 10, 2019
Karpov V. E., Karpova I. P., Procedia Engineering 2015 Vol. 100 P. 1459-1468
Work solutions are proposed for problems of leader definition and role distribution in homogeneous groups of robots. It is shown that transition from a swarm to a collective of robots with hierarchical organization is possible using exclusively local interaction. The local revoting algorithm is central to the procedure for choice of leader while redistribution of roles can ...
Added: March 14, 2015
Chernyshev S. V., Cherepanov E. A., Pankratiev E. V. et al., Journal of Mathematical Sciences 2005 Vol. 128 No. 6 P. 3487-3495
Added: January 27, 2014
Chuprikov P., Nikolenko S. I., Davydow A. et al., IEEE Transactions on Networking 2018 Vol. 26 No. 1 P. 342-355
Modern network elements are increasingly required to deal with heterogeneous traffic. Recent works consider processing policies for buffers that hold packets with different processing requirements (number of processing cycles needed before a packet can be transmitted out) but uniform value, aiming to maximize the throughput, i.e., the number of transmitted packets. Other developments deal with ...
Added: March 14, 2018
Goncharov R., Сапанов П. М., Яшунский А. Д., Социология власти 2013 № 3 С. 57-72
В статье представлена технология, позволяющая собирать в полевых исследованиях пространственно локализованные данные об объектах городской среды. Технология основана на автоматической привязке фотографий к пространственным координатам. Приведен план полевых и камеральных мероприятий, предложены варианты ГИС-обработки собираемых таким образом данных. В качестве примера приведены данные об использовании белорусского языка в общественном пространстве городов Белоруссии. ...
Added: April 12, 2015
Sotnikova S., Динамика сложных систем 2012 № 3 С. 84-87
In article is described designed programme complex of the physical processes modeling, which also allows to conduct the identification printed node parameters (the physical model). On printed node designed the on-board secondary power supply source is realized. For it are designed relationship interfaces of controlling program with the known program of modeling and optimization. ...
Added: December 5, 2014