量子化学的大规模可扩展的工作流:BigChem和ChemCloud
Colton B Hicks1, Todd J Martinez1
1Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.
The Journal of chemical physics
|April 9, 2024
概括
BigChem是一个新的分布式计算框架,用于在各种计算资源上并行有效地解决量子化学问题. 它为计算化学工具提供可扩展,容错的访问,包括一个名为ChemCloud.Cloud的Web API.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 分布式计算 (Distributed Computing) 是一种分布式计算.
背景情况:
- 电子结构理论是计算化学的基础.
- 现有的方法往往在可扩展性和对大规模问题的资源利用方面面临局限性.
研究的目的:
- 介绍BigChem,一个用于量子化学的新型分布式计算框架.
- 实现复杂量子化学问题的高效并行计算.
- 为计算化学研究提供一个可扩展和容错的平台.
主要方法:
- 开发了一个可组合的框架,利用行业标准的中间件 (Celery,RabbitMQ,Redis).
- 与像QCEngine这样的MolSSI包集成,用于计算化学程序 (Psi4,xtb,geomeTRIC,TeraChem) 的标准化执行.
- 设计用于异质计算环境,包括云,本地集群和超级计算机.
主要成果:
- 在规模上充分利用计算资源.
- 在高达125个GPU上的BigChem实现了线性可扩展性,用于计算化学工作负载.
- 介绍了ChemCloud,这是一个用于可扩展和安全访问BigChem的Web API.
结论:
- BigChem为苛刻的量子化学计算提供了强大且可扩展的解决方案.
- 该框架有助于设计复杂的量子化学工作流程.
- 化学云提高了对先进的计算化学资源的可访问性.
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