关键词: LAMMPS, 集群运算, 分子动力学, 云计算

Abstract:

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.

Key words: large-scale atomic/molecular massively parallel simulator(LAMMPS), cluster computing, molecular dynamics, cloud computing