支撑材料基因工程的高通量材料集成计算平台

An Integrated High-throughput Computational Material Platform

  • 摘要: 总结材料计算和数据管理面临的挑战,阐述高通量材料集成计算的内涵,介绍我们在国内率先研制出的高通量材料集成计算平台和软件框架MatCloud.平台支持与不同高性能计算集群的动态绑定,基于图形化界面的第一性原理计算流程设计、持久化、解析和执行;大批量计算作业的生成、提交、运行监控,及容错和纠错的自动流程实现;支持数据的提取、规范化加工、及自动存储等.MatCloud形成了一个高通量材料集成计算软件框架,支持个性化插件的快速研发.

     

    Abstract: The core philosophy of Material Genome Initiative is transition of way of new material design from traditional "try-and-error" approach to in-silico material design approach where intensive computing and material informatics are employed. It aims to effectively speed up discovery, development, production and deployment of new material two times faster as it is now. It means a culture shift of new material discovery:simulation and prediction first, followed by experiment. An integrated computational material platform that can facilitate high-throughput quantum mechanical simulations and manage simulation lifecycle data is therefore vital. This paper depicts a high throughput computational material platform and software framework, namely, MatCloud, which effectively integrates individual quantum mechanical simulation tasks, data extraction and data storage into an automatic flow in an end-to-end manner without direct human control. Especially, core data curation activities are also integrated into this flow rather than happening at post-simulation stage separately. MatCloud is demonstrated in an example of disorder binary alloy design to be valid and effective.

     

/

返回文章
返回