RS/6000机群系统中分子动力学并行算法的研究

PARALLEL MOLECULAR DYNAMICS RESEARCH IN THE CLUSTER OF RS/6000

在IBM RS/6000工作站组成的机群系统和PVM（并行虚拟机）并行环境中,用消息传递机制方式和C++语言实现了微正则系综（NVE）的分子动力学并行计算程序,并对不同分子数（256～108000）组成的Lennard-jones理想流体进行了模拟研究。结果表明,在小型机群系统中,原子分解法具有理想的加速比,考虑到区域分解法的适用范围有限且实现困难,困此认为原子分解法是小型机群系统进行分子动力学并行模拟计算的理想选择。

With PVM and C/C++, a parallel algorithm of molecular dynamics is implemented for microcanonical system (NVE) simulation in the cluster of IBM RS/6000 workstations. The therrno-physical properties of Lennard-Jones fluid were simulated for system sizes ranging from 256 to 108000. And we found that the atom-decomposition algorithm is more suitable than the spatial-decomposition algorithm for the small-scale cluster, especially the long-range intermolecular force can't be ignored.