EPJ Web Conf.
Volume 173, 2018Mathematical Modeling and Computational Physics 2017 (MMCP 2017)
|Number of page(s)||4|
|Section||Computing Tools and Software Services|
|Published online||14 February 2018|
Concept of a Cloud Service for Data Preparation and Computational Control on Custom HPC Systems in Application to Molecular Dynamics
1 Keldysh Institute of Applied Mathematics of RAS, 4, Miusskaya sq., 125047, Moscow, Russia
2 National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), 31, Kashirskoe shosse, 115409, Moscow, Russia
3 National Research Center “Kurchatov Institute”, 1, Akademika Kurchatova pl., 123182, Moscow, Russia
Published online: 14 February 2018
At the present stage of computer technology development it is possible to study the properties and processes in complex systems at molecular and even atomic levels, for example, by means of molecular dynamics methods. The most interesting are problems related with the study of complex processes under real physical conditions. Solving such problems requires the use of high performance computing systems of various types, for example, GRID systems and HPC clusters. Considering the time consuming computational tasks, the need arises of software for automatic and unified monitoring of such computations. A complex computational task can be performed over different HPC systems. It requires output data synchronization between the storage chosen by a scientist and the HPC system used for computations. The design of the computational domain is also quite a problem. It requires complex software tools and algorithms for proper atomistic data generation on HPC systems. The paper describes the prototype of a cloud service, intended for design of atomistic systems of large volume for further detailed molecular dynamic calculations and computational management for this calculations, and presents the part of its concept aimed at initial data generation on the HPC systems.
© The Authors, published by EDP Sciences, 2018
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (http://creativecommons.org/licenses/by/4.0/).
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