Multi-GPU molecular dynamics simulation method for structural material radiation damage

Abstract

The invention discloses a multi-GPU molecular dynamics simulation method for structural material radiation damage. The method comprises the following steps: initializing; dynamically dividing grids for each node; performing inter-node communication; establishing a sorting cellular list on GPU; updating time step; finding the corresponding relationship between particle and grid number according to the coordinate of the particle; forecasting the displacement, speed and accelerated speed of the particle; calculating the stress of each particle; utilizing the stress to rectify the displacement, speed and accelerated speed of the particle; ensuring the constant temperature of the system according to the ensemble correcting speed; utilizing a periodic boundary condition to correct the position of the particle; storing a current calculation result; and iteratively executing the above steps till reaching preset step number. The method can be utilized to high-efficiently and conveniently simulate the material radiation damage process on larger spatial and temporal scale and to explain the long-time evolution law of the radiation damage at micro-scale.

Description

technical field [0001] The disclosure relates to the technical field of molecular dynamics (MD) simulation, in particular to a molecular dynamics method using multiple graphics processing unit (GPU) accelerator cards to simulate the radiation damage process of structural materials. Background technique [0002] The stability of structural materials is the basis for ensuring the safe operation of the reactor. The extreme environment (irradiation of high-energy particles) in the reactor will cause serious damage to the microstructure of its core components, which will cause its performance to degrade. Irradiation damage of structural materials is a complex multi-parameter process, involving the formation, diffusion, recombination and aggregation of various defects, as well as the relationship between transmutation of hydrogen and helium impurities and dislocation damage, especially collision cascade damage. Mesoscopic to macroscopic multiscale materials problems. However, the...

AI Technical Summary

Problems solved by technology

However, when the calculation simulation system reaches tens of millions, its calculation efficiency will decrease due to the limitation of the number of upstream processors on the GPU.

Some applications currently use multiple GPU parallel schemes on a single node to expand the calculation scale, but the amount of calculation of this method is still relatively limited, and the simulation results cannot be compared with the experimental results.

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