并行矩阵乘的光化学反应模拟研究  

Research on parallel matrix multiplication Simulation of Photochemical Reactions

作　　者：赵忠献[1] 李鸿健[1] 豆育升[1] 

机构地区：[1]重庆邮电大学计算机科学与技术学院,重庆400065

出　　处：《软件》2010年第10期16-20,共5页Software

基　　金：国家自然科学基金(20773168)资助;激光诱导光化学反应的动力学模拟

摘　　要：在Linux环境下,为缩短激光诱导光化学反应模拟运行时间,针对光化学反应模拟中力矩阵的稀疏特征,将力矩阵进行分块划分,采用优化的行列分解算法对分块矩阵进行并行化,运用OpenMP实现光化学反应力计算并行化。实验结果表明,在500个C原子参与运算的情况下,单步计算时间缩短到优化前计算时间的10-2数量级,在十六核处理器上获得了十四倍的加速比和80%以上的效率,为高效模拟大分子体系光化学反应提供平台。Under Linux environment,In order to reduce the running time of simulation of photochemical reactions.Force matrix was divided by ranks for sparse feature of force matrix in simulation of photochemical reactions.It was paralleled with optimized decomposition algorithm by blocks.Parallel programming of photochemical reactions force computing was realized based on OpenMP.The experimental result indicates that single step calculation time was reduced 10-2 order of magnitude for photochemical reactions simulation with 500 carbon atoms.This method enhances parallel speedup more than fourteen-times and gets more than 80%of the efficiency on sixteen core processors.It also provided platform for efficient simulation of macromolecular photochemical reaction.

关 键 词：OPENMP 多核处理器 力计算 加速比 激光诱导光化学反应模拟 

分 类 号：TP391.1[自动化与计算机技术—计算机应用技术]