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## Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs

Computer Physics Communications. 2011. Vol. 182. P. 1974-1978.

Morozov I.V., Kazennov A. M., Bystryi R.G., Norman G. E., Pisarev V. V., Stegailov V. V.

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 metals using EAM potentials are presented for both Intel CPUs and Nvidia GPUs. As an example the crystallization rate of the supercooled Al melt is computed.

Priority areas:
IT and mathematics

Language:
English

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

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

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

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

Bystryi R.G., Morozov I.V., Journal of Physics B: Atomic, Molecular and Optical Physics 2015 Vol. 48 No. 01-5401 P. 1-7

Irradiation of nanosized metallic clusters by femtosecond laser pulses of moderate intensities (10^12 – 10^14 W/cm^2) leads to creation of the so-called electron–ion nanoplasma with size-dependent properties. Electron oscillations in such plasma are of interest in view of resonance absorption or probing of cluster dynamics in experiments. We study the electronic oscillations via molecular dynamics ...

Added: December 25, 2014

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

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

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

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

Lankin A. V., Norman G., Orekhov M., Russian Journal of Physical Chemistry A 2016 Vol. 90 No. 5 P. 962-968

The solvated shells of an ion, its velocity autocorrelation functions, and diffusion coefficient D are found, and the interrelations between them are analyzed. ...

Added: April 5, 2017

Pyrkova D. V., Tarasova N. K., Krylov N. et al., Journal of Biomolecular Structure and Dynamics 2013 Vol. 31 No. 1 P. 87-95

Delineation and analysis of lateral clustering of lipids in model bilayers is an important step toward understanding of the physical processes underlying formation of lipid domains and rafts in cell membranes. Computer modeling methods represent a powerful tool to address the problem since they can detect clusters of only few lipid molecules – this issue ...

Added: November 14, 2013

Orekhov N. D., Stegailov V., Carbon (the Netherlands) 2015 Vol. 87 P. 358-364

The graphite melting temperature remains poorly determined despite the considerable effort accomplished since the work of Bundy (1963). The absence of a consensus on its melting temperature at normal conditions has been considered as a technical problem that motivated more and more sophisticated experiments. The experimental evidences of the maximum on the graphite melting curve ...

Added: March 15, 2017

Parkhomenko E., Malova H., Grigorenko E. et al., Physics of Plasmas 2019 Vol. 26 No. 4 P. 1-9

This work is devoted to the investigation of particle acceleration during magnetospheric dipolarizations. A numerical model is presented
taking into account the four scenarios of plasma acceleration that can be realized: (A) total dipolarization with characteristic time scales of
3 min; (B) single peak value of the normal magnetic component Bz occurring on the time scale of ...

Added: April 16, 2019

Isaev E., Lysakov S., Sukhov R. et al., Odessa Astronomical Publications 2013 No. 26/2 P. 309

Added: December 11, 2013

Barash L., Marshall J., Weigel M. et al., / Cornell University. Series cond-mat "arxiv.org". 2018. No. 1808.04340.

Estimating the density of states of systems with rugged free energy landscapes is a notoriously difficult task of the utmost importance in many areas of physics ranging from spin glasses to biopolymers to quantum computing. Some of the standard approaches suffer from a spurious convergence of the estimates to metastable minima, and these cases are ...

Added: October 17, 2018

Zhukova E. I., Malova H. V., V. Yu. Popov et al., Cosmic Research 2017 Vol. 55 No. 6 P. 417-425

This work is devoted to studying the processes of the acceleration of plasma particles in thin current sheets that appear during magnetospheric substorms in the Earth’s magnetosphere tail. A numerical model of magnetic dipolarization accompanied by plasma turbulence has been constructed and studied. The model allows one to investigate the particle acceleration due to the ...

Added: July 19, 2018

Timofeev A., Morozov I., Stegailov V. et al., Программные системы: теория и приложения 2014 Т. 5 № 1 С. 191-244

Рассматривается подход, позволяющий выявить, для каких задач нужны суперкомпьютеры эксафлопсного класса. Возможности подхода рассмотрены на примерах актуальных задач материаловедения, физики конденсированного вещества и плотной плазмы, для решения которых необходимо атомистическое моделирование на современных и создаваемых в настоящее время суперкомпьютерах. Для каждой задачи проведено соответствие между набором изучаемых явлений и требуемым уровнем быстродействия (числа ядер) вычислительной ...

Added: August 11, 2014

Ratnikov F., Hushchyn M., Курбатов Е. О. et al., Journal of High Energy Physics 2019 Vol. 1904 No. 77 P. 1-16

Heavy Neutral Leptons (HNLs) are hypothetical particles predicted by many extensions of the Standard Model. These particles can, among other things, explain the origin of neutrino masses, generate the observed matter-antimatter asymmetry in the Universe and provide a dark matter candidate.
The SHiP experiment will be able to search for HNLs produced in decays of heavy ...

Added: April 30, 2019

Serkhacheva N., Gainanova, A., Kuz’micheva G. et al., International Journal of Polymer Analysis and Characterization 2015 Vol. 20 No. 8 P. 743-753

This study produced for the first time composites based on polystyrene microspheres with nano-sized titania synthesized by sulfate and sol-gel methods, as well as commercial Hombifine N, Hombikat UV100, and Degussa P25. The starting samples and the composites were characterized by X-ray diffraction, scanning electron microscopy, nitrogen adsorption capacity, and IR spectroscopy. The highest content ...

Added: December 2, 2015

Пенза : ПГУ, 2016

В сборник трудов включены доклады ХХI-го Международного симпозиума «Надежность и качество», проходившего с 23 по 29 мая 2016 г. в городе Пензе.
Рассмотрены актуальные проблемы теории и практики повышения надежности и качества; эффективности внедрения инновационных и информационных технологий в фундаментальных научных и прикладных исследованиях, образовательных и коммуникативных системах и средах, экономике и юриспруденции; методов и средств ...

Added: May 27, 2016

Isaev E.A., Kornilov V.V., Samodurov V.A. et al., Odessa Astronomical Publications 2013 Vol. 26 No. 2 P. 308

Modern astronomical research programs need high-speed data transmission. The problem of the development and modernization of local networks and main channels is discussed. ...

Added: December 11, 2013

Долгопрудный : МФТИ, 2016

Сборник предназначен для широкого круга специалистов, занимаю- щихся проблемами управления и обработки информации, математическо- го и компьютерного моделирования.
Отражены результаты научных исследований, ведущихся в Москов- ском физико-техническом институте (государственном университете) в области вычислительной математики, математической кибернетики, ком- пьютерных и информационных технологий. ...

Added: October 20, 2018

Samodurov V., Kitaeva M. A., Isaev E. et al., Odessa Astronomical Publications 2013 No. 26/2 P. 311-315

Now a day the task of comparative analysis of sample sources from different astronomical catalogs is becoming very topical for astronomers. It is useful both for the same spectral range data and for their cross-analysis for different spectral ranges. It is also important, that the real data from astronomical instruments is placed on-line. For the ...

Added: December 11, 2013

Isaev E., Tarasov P. A., Odessa Astronomical Publications 2014 Vol. 27 No. 2 P. 72-73

Added: November 24, 2014