Gromacs在神威蓝光超级计算机上的部署及应用  

Deployment and Application of Gromacs on the Sunway Bluelight Supercomputer

作　　者：朱效民[1,2] 尚远[1,2] 王利[1,2] 

机构地区：[1]山东省计算中心,山东济南250014 [2]国家超级计算济南中心,山东济南250101

出　　处：《科研信息化技术与应用》2013年第1期74-80,共7页E-science Technology & Application

基　　金：国家自然科学基金(31070063)资助

摘　　要：Gromacs是一个大型的分子动力学模拟软件。国家超算济南中心拥有两套高性能计算系统,分别为基于Intel CPU构建的高性能计算集群(理论峰值超过100T),以及基于国产SW1600 CPU构建的MPP超级计算系统(理论峰值超过1P)。本文介绍了Gromacs软件包在两个高性能计算平台的移植、部署,并以生物大分子作为实例在两个平台上进行了分子动力学模拟测试。Gromacs is a large scale molecular dynamics simulation software. National Super Computer Center in Jinan has been equipped with two super computers, one is a cluster with Intel CPU （with a peak performance of more than 100TFlops）, and the other is a MPP system （with a peak performance of more than 1PFlops） which is made with the homemade CPU SW1600. In this paper, the transplantation and deployment of Gromacs software to the two systems were introduced, and the tests of molecular dynamics simulation for biological macromolecules on both systems were performed as examples.

关 键 词：神威蓝光 分子动力学模拟 副本交换 Gromacs软件包 

分 类 号：TP338.4[自动化与计算机技术—计算机系统结构]