Preprocessing acceleration method and device, equipment and storage medium

Abstract

The embodiment of the invention relates to a preprocessing acceleration method and device, equipment and a storage medium, and the method comprises the steps: reading an atomic system file, and obtaining the atomic information of each atom; processing the atom information of each atom to obtain test reference information corresponding to at least two preset tests; according to the test reference information corresponding to the at least two preset tests, carrying out the at least two preset tests on the atomic system; wherein the at least two preset checks comprise at least two of energy checks, boundary checks, topological structure checks, atomic charge checks and atom type statistics. According to the embodiment of the invention, the preprocessing logic can be rearranged, and the preset inspection of the atomic system is merged, so that the atomic system file can be read once, and compared with the prior art, the number of times of reading the atomic system file can be reduced, the time spent on reading the atomic system file by preprocessing is saved, and preprocessing is accelerated.

Description

technical field [0001] The embodiments of the present disclosure relate to the field of computer technologies, and in particular, to a preprocessing acceleration method, apparatus, device, and storage medium. Background technique [0002] Molecular dynamics simulation is a simulation method that uses Newtonian classical mechanics to simulate the motion of microscopic particles to obtain the macroscopic properties of atomic systems. It is widely used in medicine, biology and other fields. [0003] Molecular dynamics simulation includes preprocessing and simulation of molecular motion trajectories. At present, in order to perform at least two tests on the atomic system in the preprocessing, it is necessary to read the atomic system file multiple times, which leads to a long time in the preprocessing, and if there is a deviation in the subsequent simulated molecular motion trajectory, it needs to be rewritten again. Returning to the preprocessing, the entire molecular dynamics...

AI Technical Summary

Problems solved by technology

At present, in order to perform at least two checks on the atomic system in the preprocessing, it is necessary to read the atomic system file multiple times, resulting in a long time-consuming preprocessing, and if there is a deviation in the subsequent simulated molecular trajectory, it is necessary to re- Returning to preprocessing, the entire molecular dynamics simulation process requires multiple preprocessing, and the preprocessing takes a long time. In this way, the entire molecular dynamics simulation process takes a long time, which will bring a lot of inconvenience to the research

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