Alexander Moskovsky

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We developed molecular models describing the thermally initiated motion of nanocars, nanosized vehicles composed of two to four spherical fullerene wheels chemically coupled to a planar chassis, on a metal surface. The simulations were aimed at reproducing qualitative features of the experimentally observed migration of nanocars over gold crystals as(More)
The paper is dedicated to an open T-system (OpenTS) — a programming system that supports automatic parallelization of computations for high-performance and distributed applications. In this paper, we describe the system architecture and input programming language as well as system’s distinctive features. The paper focuses on the achievements of the last two(More)
Methodical problems of coarse-grained-type molecular dynamics, namely, rigid-body molecular dynamics (RB MD), are studied by investigating the dynamics of nanosized molecular vehicles called nanocars that move on gold and silver surfaces. Specifically, we analyzed the role of thermostats and the effects of temperature, couplings, and correlations between(More)
The results of potential of mean force (PMF) calculations for the distinct stages of proton conduction through the gramicidin A channel, including proton migration, reorientation of the water file and negative ion defect migration, are presented. The negative ion defect migration mechanism was hypothesized in experimental studies but was not considered(More)
Energy efficiency is an important aspect of high performance computing systems design, as the power consumption grows. Free cooling is a widespread technique to lower energy consumption of the cooling subsystem, usually requires expensive equipment to be installed. The standard chilled water temperature is 7 °C may be attained large part of the year(More)
The paper describes the OpenTS parallel programming system that provides the runtime environment for T++ language. T++ is an extension for C++ that adds a set of keywords to C++, allowing smooth transition from sequential to parallel applications. In this context the support of repeated assignments to a variable is an important feature. The paper focused on(More)
In this paper, we analyze energy consumption characteristics of calculation runs with different implementations of the fundamental quantum chemistry method called Hartree-Fock in the popular quantum chemistry package GAMESS. The Hartree-Fock algorithms vary in how electron repulsion integrals are recomputed or stored in memory or disk. Based on our results,(More)
This poster presents an approach to distributed seismic data processing using Seismic Un*x Software and the Active Storage system based on TSim C++ template library and the Lustre file system. The study analyzes performance results of the developed system as well as the usability of Active Storage and Seismic Unix integration.