Parallel optimization method of large-scale molecular dynamics in nanofabrication

Abstract

The invention provides a parallel optimization method of large-scale molecular dynamics in nanofabrication, relating to a nanometer material mechanics performance testing technique. The method comprises the following steps: dividing a system into three-dimensional cube small girds according to a cut-off radius describing the interaction potential of the system; except the border grid, constructing a near atom interaction table of atoms in a centre gird on a cube (two dimension square) consisting of 27 adjacent small girds; constructing a near atom interaction table of all the atoms in the system by the same method; according to the interaction range of a cutter, a pressure head (if the system is provided with the cutter and the pressure head) and a workpicece, constructing a near atom interaction table of workpiece atoms and cutter as well as pressure head atoms in the interaction range taking the cutter and pressure head as the centre; and finally taking the three-dimensional cube small gird as a unit, and carrying out division on a node calculation task in a parallel program. The invention can improve the simulation scale of an MD in a nanometer project.

Description

technical field [0001] The invention relates to a technique for testing the mechanical properties of nanometer materials, in particular to a parallel optimization method for large-scale molecular dynamics in nanometer processing. Background technique [0002] With the development of micro-electromechanical and nano-electromechanical systems, parts and components tend to be miniaturized, even reaching the nanometer level, which requires the traditional processing industry to develop from large-scale and rough working methods to fine workmanship at the micro-nano scale. As the scale of engineering decreases, the processed objects enter the nanometer dimension - giving rise to an emerging field at the intersection of science and engineering - nanoengineering. It includes nano-cutting, nano-lubrication, nano-grinding, and the interaction between nano-materials. In nano-engineering, with the improvement of technological level, the operating space will be further reduced until it...

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Problems solved by technology

However, the number of microscopic particles contained in real physical systems is often as high as 10 23 In addition, because the time step of atomic vibration simulation must be at the femtosecond (fs) level, it takes thousands of steps to simulate a few picoseconds (ps) in reality, so due to the limitations of the CPU performance and memory space of ordinary computers, in Within the acceptable simulation time range, the simulation scale can only reach tens of thousands of atoms, which is far lower than the experimental scale, so molecular dynamics simulation is a typical calculation bottleneck problem

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