基于LAMMPS系统的集群运算系统架构

Cluster Computing System Architecture Based on LAMMPS System

为解决分子动力学计算系统LAMMPS(Large-scale Atomic/Molecular Massively Parallel Simulator)运算数据量大、不易控制的问题,应用云计算方法,设计了智能化、高效化的集群LAMMPS运算系统架构。该架构将FTP(File Transfer Protocol)存储技术、UDP(User Datagram Protocol)快速网络传输、LAMMPS分子动力学计算技术相结合,降低了运算过程中的人工干预,提高了分子模型处理效率,并为分子级别物理、化学的计算机仿真研究提供了新的集群化解决方案。

In order to solve problems that the data of dynamic computing systems LAMMPS are too huge and difficult to control,the paper developed an intelligent and efficient clusters computing system architecture firstly,which based on＇cloud computing＇concept.The method combine FTP（File Transfer Protocol）storage technology,UDP fast network transmission with LAMMPS（Large-scale Atomic/Molecular Massively Parallel Simulator）are too huge and difficult to control.The method combines FTP storage technology,UDP（User Datagram Protocol）fast network transmission with LAMMPS,reduces manual intervention,improves the processing efficiency of the molecular model and proposes a new clustering solution for molecular-level physics,chemistry computer simulation.