An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations
- 作者：Kwang Jin Oh ; Yuefan Deng
- 关键词：Parallel molecular dynamics simulation ; Smooth particle mesh Ewald method ; 3D fast Fourier transform
- 刊名：Computer Physics Communications
- 出版年：2007
- 期刊代码：30_00104655
- 类别：cp
- 出版时间：1 September 2007
- 卷：177
- 期：5
- 页码：426-431
- 文件大小：580 K
摘要
This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.