基于云服务的计算化学社区

中国科学院超算环境是由中国科学院统筹规划建设的“院总中心-分中心-所级中心”三层结构的超级计算环境,环境的资源聚合使用网格中间件 SCE,并使用 API 接口对外提供服务。依托超算环境建设的科学计算学云服务社区采用软件即服务的模式,使用浏览器/服务器结构来提供专业交互式的计算化学科学计算服务,以“降低使用门槛、提高使用效率,助跑计算化学用户的科学研究工作”为目标,为广大科研用户提供“一站式”计算的 Web 服务模式和异构资源协同工作模式。本文同时介绍了社区的建设应用情况以及环境的运行、监控情况。

A Computational Chemistry Community Based on Cloud Services

Supercomputing Environment of Chinese Academy of Sciences (China ScGrid) is a three-tier environment in CAS overall planning. It consists of a head center, eight regional centers, seventeen campus-level centers, including eleven GPU centers, furthermore, it has integrated the resources of computing power, storage, software and applications from 14 other computing centers in China. ScGrid relies on the supercomputing environment software SCE developed by CAS and uses the API interface to provide services. The computational chemistry cloud services community is based on China ScGrid and can provides professional interactive scientific computing services. Using SaS (software as service) model and browser/server architecture, and aiming to “reducing the threshold of use, improving efficiency, helping computational chemistry users do scientific research”, the community provides “one-stop” services and a heterogeneous resource cooperative working mode. The paper describes the construction of the community and its operation, monitoring on the scientific cloud platform.