Abstract

In this paper, we consider the problem of solving scientific problems in the field of materials science in the environment of high-performance computing systems. Mathematical modeling methods implemented by specialized modeling systems is used to solve a certain kind of problems in materials science. The modeling systems show the greatest efficiency when deployed in hybrid high-performance computing systems (HHPC) that allow solving problems in a reasonable time period with sufficient accuracy. However, there are a number of restrictions that affect the work of research teams with modeling systems in the HHPC computing environment: the need to access graphics accelerators at the stage of developing and debugging algorithms in the modeling system, the need to use several modeling systems in order to obtain the optimal solution, and the need to dynamically change the settings of modeling systems for solving problems. The solution to the problem of these restrictions is assigned to the individual modeling environment operating in the HHPC computing environment. The best solution for creating an individual modeling environment is virtual containerization technology. We propose an algorithm for the formation of an individual modeling environment in a hybrid high-performance computing complex based on the Docker virtual containerization system. An individual simulation environment is created by installing the required software in the base container, setting environment variables, and 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. The direction for further research work is indicated in the conclusion. The algorithm presented here is independent of the implementation of the problems’ control system and may be used for any high-performance computing system.

中文翻译：

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混合高性能计算系统中单个建模环境的形成

摘要

在本文中，我们考虑在高性能计算系统环境中解决材料科学领域的科学问题的问题。由专门的建模系统实现的数学建模方法用于解决材料科学中的某些类型的问题。当在混合高性能计算系统（HHPC）中部署时，建模系统显示出最高的效率，该系统可以在合理的时间内以足够的精度解决问题。但是，有一些限制会影响HHPC计算环境中使用建模系统的研究团队的工作：在建模系统的开发和调试算法阶段需要访问图形加速器，需要使用多个建模系统为了获得最佳解决方案，并且需要动态更改建模系统的设置以解决问题。这些限制问题的解决方案已分配给在HHPC计算环境中运行的各个建模环境。创建单个建模环境的最佳解决方案是虚拟容器化技术。我们提出了一种用于在基于Docker虚拟容器化系统的混合高性能计算复合体中形成单个建模环境的算法。通过在基本容器中安装所需的软件，设置环境变量以及安装自定义软件和许可证来创建单独的仿真环境。该算法的一个特点是能够从具有定制的单个建模环境的基本容器中形成库图像。结论中指出了进一步研究的方向。这里介绍的算法与问题控制系统的实现无关，可以用于任何高性能计算系统。