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Modeling of carbon nanostructures by means of classical molecular dynamics requires a lot of computations. One of the ways to improve the performance of basic algorithms is to transform them for running on SIMD-type computing systems such as systems with dedicated GPU. In this work we describe the development of algorithms for computation of many-body interaction based on Tersoff and embedded-atom potentials by means of OpenCL technology. OpenCL standard provides universality and portability of the algorithms and can be successfully used for development of the software for heterogeneous computing systems. The performance of algorithms is evaluated on CPU and GPU hardware platforms. It is shown that concurrent memory writes is effective for Tersoff bond order potential. The same approach for embedded-atom potential is shown to be slower than algorithm without concurrent memory access. Performance evaluation shows a significant GPU acceleration of energy-force evaluation algorithms for many-body potentials in comparison to the corresponding serial implementations.

This work is devoted to molecular dynamic modeling of the thermal impact processes on the metal sample consisting of nickel atoms. For the solution of this problem, a continuous mathematical model on the basis of the classical Newton mechanics equations has been used; a numerical method based on the Verlet scheme has been chosen; a parallel algorithm has been offered, and its realization within the MPI and OpenMP technologies has been executed. By means of the developed parallel program, the investigation of thermodynamic equilibrium of nickel atoms’ system under the conditions of heating a sample to desired temperature has been executed. In numerical experiments both optimum parameters of calculation procedure and physical parameters of analyzed process have been defined. The obtained numerical results are well corresponding to known theoretical and experimental data.

The article discusses the approach to the improvement of information processing technology on the basis of logical-semantic network (LSN) Question–Answer–Reaction aimed at formation and support of the catalog service providing efficient search of answers to questions.

The basis of such a catalog service are semantic links, reflecting the logic of presentation of the author's thoughts within the framework this publication, theme, subject area. Structuring and support of these links will allow working with a field of meanings, providing new opportunities for the study the corps of digital libraries documents. Cataloging of the information fund includes: formation of lexical dictionary; formation of the classification tree for several bases; information fund classification for question–answer topics; formation of the search queries that are adequate classification trees the question–answer; automated search queries on thematic search engines; analysis of the responses to queries; LSN catalog support during the operational phase (updating and refinement of the catalog). The technology is considered for two situations: 1) information fund has already been formed; 2) information fund is missing, you must create it.

The problem of allocation of Steiner points in Euclidean Steiner Tree is considered. The cost of network is sum of building costs and cost of the information transportation. Euclidean Steiner tree problem in the form of topological network design is a good model of this problem.

The package MatLab has the way to solve the second part of this problem — allocate Steiner points under condition that the adjacency matrix is set. The method to get solution has been worked out. The Steiner tree is formed by means of solving of the sequence of "three points" Steiner