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Particle-Mesh Ewald(PME)算法的GPU加速
Xu J(徐骥); Ge Y(葛蔚); Ren Y(任瑛); Li JH(李静海)
Source Publication计算物理
Abstract讨论在NVIDIACUDA开发环境下,用GPU加速分子动力学模拟中静电作用的长程受力计算部分.采用Particle-Mesh Ewald(PME)方法,将其分解为参数确定、点电荷网格离散、离散网格的傅立叶变换、静电热能求解与静电力求解5个部分,并分别分析各部分的GPU实现.此方法已成功用于7个不同大小的生物分子体系的模拟计算,达到了7倍左右的加速.该程序可耦合到现有分子动力学模拟软件中,或作为进一步开发的GPU分子动力学程序的一部分,显著加速传统分子动力学程序.
KeywordPme(Particle-mesh Ewald)加速 Gpu(Graphic Processing Unit图形处理单元) Cuda(Compute Unified Device Architecture计算统一设备架构)
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Document Type期刊论文
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GB/T 7714
Xu J(徐骥),Ge Y(葛蔚),Ren Y(任瑛),等. Particle-Mesh Ewald(PME)算法的GPU加速[J]. 计算物理,2010(04):548-554.
APA Xu J,Ge Y,Ren Y,&Li JH.(2010).Particle-Mesh Ewald(PME)算法的GPU加速.计算物理(04),548-554.
MLA Xu J,et al."Particle-Mesh Ewald(PME)算法的GPU加速".计算物理 .04(2010):548-554.
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