Abstract

The article discusses the use of hybrid HPC clusters for the execution of software designed to calculate the electronic structure and atomic scale materials modeling. Modern software systems, which are designed to solve the problems of materials science, use the capabilities of various hardware computing accelerators to increase productivity. The use of such computing technologies requires the adaptation of application program code to hybrid computing architectures, which include classic central processing units (CPUs) and specialized graphics accelerators (GPUs). The use of large computing hybrid systems requires the development of methods for ensuring the workloading of such computing systems that will allow efficient use of computing resources and avoid equipment downtime. First of all, these methods should allow parallel execution of user applications using computational accelerators. However, in practice, software environments designed to solve application problems cannot be deployed in the same computing environment due to software incompatibility. In order to overcome this limitation and ensure the parallel execution of diverse types of materials science tasks, the creation of individual task execution environments based on virtualization technologies and cloud technologies. The continuation of virtualization technologies and the provision of cloud services is the construction of digital platforms. The article proposes the use of a digital platform for hosting scientific materials science services that provide calculations using various application software systems. Digital platforms make it possible to provide a unified user interface to scientific materials science services. The platform provides opportunities for finding the necessary scientific services, transferring source data and results between users, the platform and hybrid high-performance clusters.

中文翻译：

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材料科学中使用混合HPC集群的主要科学技术问题

摘要

本文讨论了如何使用混合HPC群集执行旨在计算电子结构和原子尺度材料建模的软件。设计用于解决材料科学问题的现代软件系统使用各种硬件计算加速器的功能来提高生产率。这种计算技术的使用要求应用程序代码适应混合计算体系结构，包括经典的中央处理单元（CPU）和专用图形加速器（GPU）。大型计算混合系统的使用要求开发用于确保此类计算系统的工作负荷的方法，这些方法将允许有效利用计算资源并避免设备停机。首先，这些方法应允许使用计算加速器并行执行用户应用程序。但是，实际上，由于软件不兼容，设计用于解决应用程序问题的软件环境无法部署在同一计算环境中。为了克服此限制并确保并行执行各种类型的材料科学任务，基于虚拟化技术和云技术创建单独的任务执行环境。虚拟化技术的持续发展和云服务的提供是数字平台的构建。本文建议使用数字平台托管科学材料科学服务，该服务使用各种应用程序软件系统提供计算。数字平台使为科学材料科学服务提供统一的用户界面成为可能。该平台为寻找必要的科学服务，在用户，平台和高性能混合集群之间传输源数据和结果提供了机会。