Creating of an individual modeling environment in a hybrid high-performance computing system

Abstract

The article is devoted to the problem of solving scientific problems in the field of high-performance computing systems. An approach to solving a certain kind of problems in materials science is the use of mathematical modeling technologies implemented by specialized modeling systems. The greatest efficiency of the modeling system is shown when deployed in hybrid high-performance computing systems (HHPC), which have high performance and allow solving problems in an acceptable time with sufficient accuracy. However, there are a number of limitations that affect the work of the research team with modeling systems in the HHPC computing environment: the need to access graphics accelerators at the stage of development and debugging of algorithms in the modeling system, the need to use several modeling systems in order to obtain the most optimal solution, the need to dynamically change settings modeling systems for solving problems. The solution to the problem of the above limitations is assigned to an individual modeling environment functioning in the HHPC computing environment. The optimal solution for creating an individual modeling environment is the technology of virtual containerization. An algorithm for the formation of an individual modeling environment in a hybrid high-performance computing complex based on the «docker» virtual containerization system is proposed. An individual modeling environment is created by installing the necessary software in the base container, setting environment variables, installing custom software and licenses. A feature of the algorithm is the ability to form a library image from a base container with a customized individual modeling environment. In conclusion, the direction for further research work is indicated. The algorithm presented in the article is independent of the implementation of the job management system and can be used for any high-performance computing system.