Experience of FRC CSC RAS in providing high-performance computing cloud services for materials science problems

Abstract

To solve the problems of materials science, including multiscale modeling for the synthesis of materials with specified properties, a modern digital platform for scientific research has been created at the FRC CSC RAS. The digital platform is a combination of a competence center, a high-performance computing complex and a set of scientific services that are provided to researchers in the form of traditional cloud services in software (SaaS), platform (PaaS) and infrastructure (IaaS) services, as well as using specific technologies for providing researchers scientific service as a service (RaaS, Research as a Service).Other examples of scientific fields for which scientific services are used in conjunction with high-performance computing services are: biomedical chemistry, crystallography, computational linguistics, artificial intelligence.The article describes the information and computing environment of the sharing research facilities Center for Collective Use “Informatics”, which forms the basis of the instrumental and technological infrastructure for prototyping, as well as the layout of the control system for deterministic scientific services of the digital platform.The article presents the results of experimental studies carried out in relation to algorithms for the transfer and intermediate storage of initial data, data exchange services when interacting with a platform user, cloud scientific high-performance computing services, algorithms for the interaction of data exchange adapters when ensuring interaction between the platform, which are relevant in solving problems of multiscale modeling for the synthesis of materials with desired properties.The results obtained allow us to evaluate the practical aspects of the functioning of a digital platform for scientific research, designed for the effective organization of scientific research and management of the scientific instrument base in the interests of a wide range of research teams and industrial consumers.