一种集成LAMMPS分子动力学软件的参数描述方法和规范

A Parameter Description Method and Specification for Integrated LAMMPS Molecular Dynamics Software

分子动力学是从原子尺度研究材料性质的方法,相对于第一性原理计算方法,分子动力学适合于较大空间尺度和较长时间尺度的材料性质研究。分子动力学中模拟尺度常用的软件是LAMMPS。但LAMMPS软件参数较为复杂,给在第三方平台集成LAMMPS软件带来了难度。具体表现:首先LAMMPS软件中不同材料性质计算(如粘度计算、热导率计算等)参数组合不一致问题;其次LAMMPS软件中不同LAMMPS命令(如fix、pair_style、compute等)参数组合不一致问题;最后LAMMPS软件中同一个LAMMPS命令中参数组合不一致问题。为了使LAMMPS软件的集成开发用户高效的开展集成工作,本文提出LAMMPS参数数据规范和LAMMPS参数解析引擎。首先通过LAMMPS参数数据规范将LAMMPS软件中不同参数组合纳入参数数据规范体系。然后我们通过LAMMPS参数解析引擎来统一解析不同的参数组合,从而以通用且友好的方式集成LAMMPS软件中的不同材料性质计算工具。

Molecular dynamics is a method of studying the properties of materials from the atomic scale.Compared with the first principle calculation method,molecular dynamics is suitable for the study of material properties at larger scales and longer time scales.LAMMPS is a common software in molecular dynamics simulation.However,its parameters are very complicated,which makes it difficult to integrate the LAMMPS software into other platform.First,inconsistent parameter combinations of different material property calculations(such as viscosity calculation,thermal conductivity calculation,etc.).Second,inconsistent parameter combinations of different LAMMPS commands(such as fix、pair_style、compute etc.).Third,inconsistent parameter combinations in the same LAMMPS command in LAMMPS software.In order to efficiently integrate LAMMPS software for developers,we proposed the parameter description and normalization method for LAMMPS,and we also implemented the corresponding parameter parsing engine.The different parameter combinations of the LAMMPS are normalized,and then,parameter parsing engine will parse them and generate input file for LAMMPS.