论文标题
打破Ab-Initio分子动力学中电子结构问题的Exascale屏障
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
论文作者
论文摘要
在使用Perlmutter系统的4,400 nvidia a100 gpus时，在基于电子结构的分子动力学模拟中应用的非正交局部局部子序列方法显示，在FP16/FP32混合浮点算术中超过1.1 Eflop/s。这是通过对原始方法的修改来启用的，该方法将峰值性能的持续分数提高到约80％。对具有多达8300万个原子的SARS-COV-2尖峰蛋白进行示例计算。
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms.
