打破模具:在通用硬件上克服分子动态的时间限制
Danny Perez1, Aidan Thompson2, Stan Moore2
1Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
The Journal of chemical physics
|February 19, 2025
概括
一种新的计算架构,Cerebras晶圆尺度引擎,实现了前所未有的分子动力学 (MD) 模拟速率. 这一突破使得大量原子数的直接,毫秒时间尺度模拟成为可能,扩大了材料科学研究的范围.
科学领域:
- 计算材料科学科学 计算材料科学
- 材料 信息学 信息学
- 科学计算科学计算
背景情况:
- 分子动力学 (MD) 模拟对于在原子层面理解材料至关重要.
- 从历史上看,MD性能在精度,原子数和持续时间方面与计算能力相匹配.
- 自2000年代中期以来,中央处理单元 (CPU) 和图形处理单元 (GPU) 的缩放局限性阻碍了MD的时间尺度上的进展.
研究的目的:
- 调查用于分子动力学模拟的新型计算架构的性能.
- 为了克服MD传统CPU和GPU平台的扩展限制.
- 为了实现材料进化的直接,毫秒时间尺度的模拟.
主要方法:
- 使用了Cerebras晶圆尺度引擎,一种新的计算架构.
- 进行了多达20万个原子的分子动力学模拟.
- 采用嵌入式原子方法的潜力来描述原子相互作用.
- 实现的模拟速度高达每秒114.4万步.
主要成果:
- 塞雷布拉斯晶圆尺度引擎展示了前所未有的模拟速率,为20万个原子达到1.144M步/秒.
- 这代表了MD模拟中的传统缩放限制的显著偏离.
- 能够直接模拟材料在毫秒时间尺度上的演变.
结论:
- Cerebras晶圆尺度引擎从根本上改变了分子动力学模拟的缩放轨迹.
- 这种架构提供了能够实现高仿真速率的通用可编程硬件.
- 这一进步极大地扩大了材料科学及其他领域直接模拟的可能性.
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