在三个超级计算中心的量子ESPRESSO模拟中进行平面波计算的性能和分析数据
Worawan Marurngsith1, Supakiet Waiphinit1, Wiraporn Rosmode1
1Department of Computer Science, Faculty of Science and Technology, Thammasat University (Lampang Campus) 248 M.2 Hang Chat, Lampang 52190 Thailand.
Data in brief
|October 12, 2023
概括
本研究分析了对氧化模拟的量子ESPRESSO (QE) 性能. 它确定了有效的自一致场 (SCF) 计算的最佳参数和资源,帮助HPC资源估计.
科学领域:
- 计算材料科学科学 计算材料科学
- 高性能计算 (HPC) 是一种高性能计算.
背景情况:
- 量子ESPRESSO (QE) 对于材料模拟至关重要.
- 优化自一致场 (SCF) 计算是计算效率的关键.
研究的目的:
- 为了对多个QE版本的并行执行进行配置.
- 为有效的SCF计算确定最佳参数和资源.
- 为HPC资源估计和可扩展性分析提供路线图.
主要方法:
- 使用Extrae性能分析工具来执行跟踪.
- 在三个HPC中心 (ThaiSC,NSCC,NCI) 的QE性能进行了基准测试.
- 分析了K点并行参数的影响,并扩展了32个节点的模拟.
主要成果:
- 数据集反映了五个QE版本的并行执行配置文件.
- 确定了有效的SCF循环的最佳参数和计算资源.
- 在NCI Gadi. 上,在1,536个CPU内核中证明了QE的可扩展性.
结论:
- 数据集作为研究人员估计计算需求的指南.
- 提供了对材料模拟的可扩展性瓶的见解.
- 为各种HPC系统和材料提供可适应的指导方针.
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