Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources
文献类型：期刊论文
| 作者 | Yang, Xiaoyu1,2; Wang, Zongguo1; Zhao, Xushan1; Song, Jianlong1; Zhang, Mingming2; Liu, Haidong2 |
| 刊名 | Computational materials science
 |
| 出版日期 | 2018-04-15 |
| 卷号 | 146页码:319-333 |
| 关键词 | Materials data High-throughput computational materials infrastructure Materials informatics Materials genome initiative |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2018.01.039 |
| 通讯作者 | Yang, xiaoyu(kxy@cnic.cn) |
| 英文摘要 | In-silico material design that materials genome initiative promotes usually involves running large-scale high-throughput simulation jobs for structures screening and simulation of materials properties. this determines a need for the management of large number of simulation jobs, large quantities of data at each simulation stage, and availability of computing resources. once a simulation completes, some core material properties cannot be directly acquired which need some manual post-simulation data processing. also, the simulation data include simulation input and output files, intermediate results files, log and error files, associated metadata, etc. how to effectively acquire, store and manage them in an automatic manner? simulation of a material property involves a series of simulation procedures connected. how to let user flexibly organise these simulation procedures on-demand for different material properties? for those experiment-centric materials scientists who are not familiar with density functional theory (dft) want to run theoretical simulations, how can they run simulations easily without deep understanding of dft, or without having to build their computing clusters or buying computing resources? to address these needs, a high-throughput computational infrastructure for the integrated management of material simulation, data and resources, namely, matcloud, has been developed. this paper illustrates challenges of high-throughput dft simulations, the development of matcloud, and how matcloud supports the integrated management of materials simulation, data and computing resources. (c) 2018 elsevier b.v. all rights reserved. |
| WOS关键词 | 1ST-PRINCIPLES CALCULATIONS ; OPTICAL-PROPERTIES ; ELASTIC-CONSTANTS ; NI ; NI3AL ; ICME ; NB ; AL |
| WOS研究方向 | Materials Science |
| WOS类目 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000427521800037 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374252 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Yang, Xiaoyu |
| 作者单位 | 1.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Xiaoyu,Wang, Zongguo,Zhao, Xushan,et al. Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources[J]. Computational materials science,2018,146:319-333. |
| APA | Yang, Xiaoyu,Wang, Zongguo,Zhao, Xushan,Song, Jianlong,Zhang, Mingming,&Liu, Haidong.(2018).Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources.Computational materials science,146,319-333. |
| MLA | Yang, Xiaoyu,et al."Matcloud: a high-throughput computational infrastructure for integrated management of materials simulation, data and resources".Computational materials science 146(2018):319-333. |
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