notesum.ai

Published at October 30

Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day

cs.DC

82M37,

J.2; I.6.3; C.3

Released Date: October 30, 2024

Authors: Jianxiong Li¹, Boyang Li¹, Zhuoqiang Guo¹, Mingzhen Li¹, Enji Li¹, Lijun Liu², Guojun Yuan¹, Zhan Wang¹, Guangming Tan¹, Weile Jia¹

Aff.: ¹State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences; ²Department of Mechanical Engineering, Graduate School of Engineering, Osaka University

Arxiv: http://arxiv.org/abs/2410.22867v1

Precision	Error in energy [eV/atom]	Error in force [eV/A]
Double	$1.6\times 10^{-3}$	$4.4\times 10^{-2}$
MIX-fp32	$1.6\times 10^{-3}$	$4.4\times 10^{-2}$
MIX-fp16	$4.0\times 10^{-3}$	$4.4\times 10^{-2}$