Optimization and application of parallel molecular dynamics simulation
分子动力学并行算法的优化与应用*

This paper compared the simulation time of adopting atom decomposition algorithm and domain decomposition algorithm when simulating small scale atom system in small scale cluster.According to the atom decomposition algorithm, optimized the force calculation of every processer and global communication which affected the parallel efficiency seriously.And it would enhance the parallel efficiency to more than 30%.At last calculated the thermal conductivity of solid argon by the use of the optimized algorithm.The simulation results are very consistent with the experimental ones,and the simulation time has reduced much.