Graphics processing unit based discrete simulation computation method of multicomponent system

Abstract

The invention relates to a graphics processing unit based discrete simulation computation method of a multicomponent system, which is realized on a parallel computation system comprising multiple computation nodes, wherein the computation nodes are provided with graphics processing units (GPU). The discrete simulation computation method comprises the following steps of: decomposing the space of the multicomponent system to be simulated; establishing the mapping relationship between granules and grids inside the multicomponent system; (3) distributing the information of the granules to thread blocks inside the GPUs arranged on the multiple computation nodes, and storing the interaction potential parameters and the simulation setting information of the granules into internal storages of the GPUs; computing acting force born by the granules on the GPUs, and updating the speed and the positions of the granules according to the acting force; and before the simulation of the multicomponent system is completed, repeating executing steps completed in the GPUs till a simulated result is output from the parallel computation system after the simulation is completed. The invention solves the problem of low efficiency caused by selection when the GPUs compute multiple interaction potentials and greatly enhances the computation efficiency compared with a CPU.

Description

Technical field [0001] The present invention relates to the calculation of the discrete simulation of a multi-component system, and particularly relates to a related method for realizing the discrete simulation of the multi-component system on a graphics processor GPU. Background technique [0002] Multi-component system refers to a system formed by two or more components with different properties. When simulating a multi-component system, different components in the multi-component system can be represented by different types of particles. The simulation process needs to deal with particle motion and the interaction between particles. In the simulation process, the interaction between particles can generally be expressed by two-body interaction "potential" or force function. For example, in MD simulation of molecular dynamics, the common Lennard-Jones potential is expressed by the following formula: [0003] φ ( r ij ) = 4 ϵ [ a ( σ r ij ...

AI Technical Summary

Problems solved by technology

[0013] The purpose of the present invention is to overcome the defect that the existing multi-component system simulation calculation method cannot be directly transplanted to the GPU platform, thereby providing a related method for realizing calculation on a parallel computing system with GPU

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