CAJ | 학술논문

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 시일개대형적분자동역학모의연건。국가초산제남중심옹유량투고성능계산계통，분별위기우Intel CPU구건적고성능계산집군(이론봉치초과100T)，이급기우국산SW1600 CPU구건적MPP초급계산계통(이론봉치초과1P)。본문개소료Gromacs연건포재량개고성능계산평태적이식、부서，병이생물대분자작위실례재량개평태상진행료분자동역학모의측시。
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.