Abstract: A high performance hybrid parallel algorithm for simulating photochemical reaction was developed by introducing the concept of two layers of parallel capacity. The hybrid parallel algorithm was designed based on MPI+OpenMP parallel model. MPI was used to achieve the atomic decomposition, while the OpenMP multithreading was used to achieve the matrix multiplication. The efficiency of the photochemical reaction simulating with large scale atoms can achieve 60% by being tested on SMP cluster. It was proved that this method is a feasible and efficient parallel algorithm for simulating the photochemical reactions.

Key words: semiclassical moleculer dynamics, hybrid parallel technique, Symmetrical Multi-Processing (SMP) cluster, double-level parallelism

摘要： 为提高激光化学反应模拟效率,在半经典分子动力学模拟中引入混合并行技术和双层并行思想。基于MPI+OpenMP混合模型设计并实现激光化学反应双层并行模拟算法,上层基于MPI实现节点间的原子分解并行,下层基于OpenMP实现节点内的多线程矩阵并行乘法。在SMP集群中测试表明,模拟大分子体系激光化学反应并行效率可达60%以上。因此,应用混合并行技术可有效提高激光化学反应模拟效率。

关键词: 半经典分子动力学, 混合并行技术, SMP集群, 双层并行