The invention discloses a
machine learning force field
molecular dynamics efficient parallel acceleration method,
system and device based on a taftogen S60
chip architecture and a storage medium. The method comprises the following steps of: firstly, acquiring initial data of a molecular
system, and converting the initial data into a structure array (SoA) format to be stored in a high-bandwidth memory (HBM) of a
chip; then, the
simulation space is divided into a plurality of local sub-domains based on a
space decomposition strategy, and
atomic data are efficiently transmitted to an on-
chip temporary storage memory (SRAM) through a
direct memory access (DMA) engine; then, constructing a neighbor
list in an SRAM (
Static Random Access Memory), generating a
local environment descriptor, and executing forward reasoning of a
machine learning force field model by calling a
tensor calculation unit of a chip to obtain
atomic energy or atomic force; and finally, finishing
stress reduction summation on the chip, executing numerical integration by using a vector
processing unit, and updating the speed and the position of the atom. According to the method, through SoA
data layout and a DMA strategy, the
memory bandwidth utilization rate is improved, non-bonding force calculation is accelerated, and the expandability of
parallel simulation is improved; and through a
mixed precision strategy, the calculation efficiency is improved while the precision is ensured, and the method is suitable for long-time-scale high-precision
simulation.