Linux环境下的高性能分子模拟计算集群平台的构建

Construction of High Performance Molecular Simulation Computer Cluster Platform Based on Linux

在分子模拟计算中,越来越依赖于高性能科学计算,单机的计算能力已经不能满足实际科研和生产的需要。采用并行计算和计算机网络技术构建高性能分子模拟科学计算集群,能够有效提高计算速度并降低运算成本。本文探讨了利用普通PC机,在Linux操作系统环境下采用MPI并行技术,建立了基于局域网平台的分子模拟并行计算集群。这一技术对于解决较大规模科学和工程计算问题具有重要的实用价值和经济价值。本文同时在该平台上对等规、间规、无规三种不同聚丙烯的玻璃化转变温度进行了分子动力学模拟,求得玻璃化转变温度,其模拟结果与实验值吻合得较好。

Molecular Simulation is getting more and more to rely on high performance scientific computation,a stand-along computer could not meet the research and production needs of scientific computation for Molecular Simulation. Application of parallel computation and computing network technology and building of high performance scientific computing cluster can speed up computation speed and reduce computation cost. This paper discusses how to establish a high performance molecular simulation computer cluster platform based on PC cluster which has been set up with MPI specification runing on Linux server operating system. It is believed this technique would be a valuable approach to deal with computations and simulations of scientific and engineering problems in material science. At the same time, molecular dynamics methods have been used to investigate the glass transition of three different configuration of polypropylene （isotactic, syndiotactic, atactic ）in the simulation platform. There was reasonable agreement between experimental results and simulation data.