%0 Journal Article
%T Optimization and application of parallel molecular dynamics simulation<br>分子动力学并行算法的优化与应用*
%A LIU Zheng hua
%A YANG Jue kuan
%A CHEN Yun fei
%A <br>刘正华
%A 杨决宽
%A 陈云飞
%J 计算机应用研究
%D 2008
%I 
%X 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.
%K 分子动力学
%K 并行算法
%K 原子分解法
%K MPI_Allgather
%K 邻居交换算法
%K 非阻塞通信
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=8240383F08CE46C8B05036380D75B607&jid=A9D9BE08CDC44144BE8B5685705D3AED&aid=BAD4EE913A1217B7585E8E0EA4071CDE&yid=67289AFF6305E306&vid=C5154311167311FE&iid=38B194292C032A66&sid=5A027C8E6C570AAB&eid=2A92ABD90588B251&journal_id=1001-3695&journal_name=计算机应用研究&referenced_num=2&reference_num=10