CAJ | 학술논문

本文在多核环境下,使用OpenMP实现了经典分子动力学模拟程序的并行;同时对分子动力学模拟进行了两项主要的优化:分子排序及运用SIMD指令运算.在4核下获得了4.13倍的计算性能提升,将经典分子动力学模拟的模拟规模提高至4000分子×10~7模拟总步数.
본문재다핵배경하,사용OpenMP실현료경전분자동역학모의정서적병행;동시대분자동역학모의진행료량항주요적우화:분자배서급운용SIMD지령운산.재4핵하획득료4.13배적계산성능제승,장경전분자동역학모의적모의규모제고지4000분자×10~7모의총보수.
A parallel implementation of a simulation of a typical molecular dynamics using OpenMP is realized in multi-core environment.Two main optimizations,molecule data sorting and SIMD instructions utilization,with the simulation of the molecular dynamics carried out according to the updated soRware.A performance of 4.13 times with a 4-core processor was achieved,and the scale of the simulation of molecular dynamics is expended to 4000 molecules for 10~7 time steps.