DL_POLY_3: the CCP5 national UK code for molecular–dynamics simulations
DL_POLY_3: the CCP5 national UK code for molecular–dynamics simulations
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DOI：
10.1098/rsta.2004.1419
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发表时间：
2004-09
期刊：
影响因子：
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通讯作者：
I. Todorov;W. Smith
中科院分区：
文献类型：
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作者：
I. Todorov;W. Smith
DL_POLY_3 是一个通用分子动力学模拟包，嵌入了高效的域分解 (DD) 并行化策略。它是在工程和物理科学研究委员会的支持下在达斯伯里实验室开发的。它是为支持学术研究而编写的，具有广泛的应用范围，并且可以在多种计算机上运行；从单处理器工作站到多处理器计算机，重点是有效利用多处理器能力。平滑粒子网格 Ewald 方法的新 DD 改编用于计算分子模拟中的远程力，结合了新颖的三维快速傅里叶变换（达斯伯里高级傅里叶变换），使得模拟一百万个粒子甚至更多的系统成为可能。本专题论文描述了 DL_POLY_3 的结构、功能、性能和可用性。
DL_POLY_3 is a general–purpose molecular–dynamics simulation package embedding a highly efficient domain decomposition (DD) parallelization strategy. It was developed at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council. Written to support academic research, it has a wide range of applications and will run on a wide range of computers; from single–processor workstations to multi–processor computers, with accent on the efficient use of multi–processor power. A new DD adaptation of the smoothed particle mesh Ewald method for calculating long–range forces in molecular simulations, incorporating a novel three–dimensional fast Fourier transform (the Daresbury Advanced Fourier Transform), makes it possible to simulate systems of the order of one million particles and beyond. DL_POLY_3 structure, functionality, performance and availability are described in this feature paper.