摘要
Molecular dynamics(MD)is an indispensable atomistic-scale computational tool widely-used in various disciplines.In the past decades,nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing units(CPU/GPU),which are well-known to suffer from their intrinsic“memory wall”and“power wall”bottlenecks.Consequently,nowadays MD calculations with ab initio accuracy are extremely time-consuming and power-consuming,imposing serious restrictions on the MD simulation size and duration.To solve this problem,here we propose a special-purpose MD processing unit(MDPU),which could reduce MD time and power consumption by about 103 times(109 times)compared to state-of-the-art machine-learningMD(ab initio MD)based on CPU/GPU,while keeping ab initio accuracy.With significantly-enhanced performance,the proposed MDPU may pave a way for the accurate atomistic-scale analysis of large-size and/or longduration problems which were impossible/impractical to compute before.
基金
supported by the National Natural Science Foundation of China(62474058 and 61804049)
the Yuelushan Center for Industrial Innovation(2023YCII0104)
the Huxiang High Level Talent Gathering Project(2019RS1023)
the Technology Innovation and Entrepreneurship Funds of Hunan Province,P.R.China(2019GK5029)
the Fund for Distinguished Young Scholars of Changsha(kq1905012).
