HIGH-PERFORMANCE SOFTWARE FOR NANO-DIMENSIONAL ATOM-MOLECULE SYSTEMS MODELING

V. N. Vasilev, A. V. Boukhanovsky, S. A. Kozlov, V. G. Maslov, N. N. Rosanov


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Abstract

Approach for building of next-generation high-performance software aimed at nanostructure and nanocomplex modeling within the bounds of iPSE concept is proposed. Proof of high-level architecture of this software is given; structure and purposes of main problem-oriented services are defined; issues of human-computer interaction organization, data- and knowledge management, results visualization are considered.


Keywords: nanostructure modeling, high-performance computing, scientific software architecture
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