Wu Jiangtao,Liu Zhigang,Zhao Xiaoming
(School of Energy and Power Engeneering,Xi'an Jiaotong University,Xi'an 710049,China)
Abstract: The runtime of molecular dynamic simulation is mostly determined by the computation of the short-range force. In order to give a criterion used to estimate the efficiency of parallel molecular dynamic algorithms and choose a suitable algorityhm in molecular dynamic simulation, the computation efficiency of some short-range force algorithms is studied. With a benchmark problem, the relationships between the cutoff distance method, Verlet list mothod, and linked-cell method with the particle numbers and reduced density are investigated. The results indicate that the efficiency of those algorithms is associated with the particle numbers and reduced density strongly. If the particle numbers are larger than 864, at present, the linked-cell method is the best choice for molecular dynamic simulation.
Keywords：molecular dynamics;short-range intermolecular force;Verlet list;linked-cell