局部第二顺序摩勒-普莱塞特理论与单个值使用直角虚拟轨道:一个分布式内存实现
Tianyi Shi1, Zhenling Wang2,3, Abdulrahman Aldossary4
1Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Journal of chemical theory and computation
|September 2, 2024
概括
研究人员为第二阶段的莫勒-普莱塞特 (MP2) 理论开发了一种并行局部相关联方法. 这种方法显著提高了大型分子系统的计算效率和可扩展性.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 高性能计算的高性能计算.
背景情况:
- 传统的电子相关联方法中的超线性计算缩放对大型分子系统构成挑战.
- 当地相关性方法通过将小贡献近似为零来提供解决方案,保持准确性.
- 平行计算提高了这些方法的效率和可扩展性.
研究的目的:
- 为第二阶段的莫勒-普莱塞特 (MP2) 理论实施分布式内存并行局部相关联方法.
- 为了实现对大分子的电子相关性能量的高效和可扩展的计算.
- 通过数值实验验证方法的性能.
主要方法:
- 使用消息传递接口 (MPI) 开发了一个分布式内存并行实现.
- 在整个计算内核中使用单一门来控制术语下降和准确性.
- 使用固定稀疏性模式矩阵乘法和分布式并联梯度解析器.
- 实施了针对分布式系统量身定制的流程分区策略.
主要成果:
- 平行MP2实现在强度和弱度分析中表现出近线性扩展.
- 证明了高精度 (0.003%) 与计算可行的运行时间为复杂的分子,如万科米辛.
- 在30分钟内使用32个MPI等级成功计算了以def2-TZVP为基础的万科米辛的相关性能量.
- 与顺序或共享内存实现相比,显示了显著的性能增长.
结论:
- 开发的分布式并行本地MP2方法克服了传统方法的计算限制.
- 该技术为大型分子系统的电子结构计算提供了可扩展和准确的解决方案.
- 该实现为计算和量子化学研究人员提供了一个实用的工具.
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