A DAFT DL_POLY1 distributed memory adaptation of the smoothed particle mesh Ewald method
A DAFT DL_POLY1 distributed memory adaptation of the smoothed particle mesh Ewald method
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DOI：
10.1016/j.cpc.2006.05.001
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发表时间：
2006-09-01
影响因子：
6.3
通讯作者：
Smith, W.
中科院分区：
文献类型：
--
作者：
Bush, I. J.;Todorov, I. T.;Smith, W.
光滑粒子网格Ewald方法[U.利伯曼湖Perera，M.L. Berkowtz，T.达登，H。Lee，L.G. Pedersen，J.Chem.Phys.103（1995）8577]中计算长程力的方法，并将其应用于并行分子动力学程序DL_POLY_3 [I.T. Todorov，W.作者声明：Smith，Philos. Soc.伦敦362（2004）18351，利用了一种新的3D快速傅立叶变换（DAFT）[I. J. Bush，The达雷斯伯里Advanced Fourier transform，达雷斯伯里Laboratory，19991]，其完全匹配域分解（DD）并行化策略[W.史密斯，计算机。62（1991）229; M.R.S. Pinches，D. Tildesley，W.史密斯，Mol。SIM. 6（1991）51; D.拉帕波特，计算机。Phys. Comm. 62（1991）217]的DL_POLY_3代码。在这篇文章中，我们描述了软件的适应性进行导入此功能，并提供其性能的审查。(C)2006 Elsevier B. V.保留所有权利。
The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 18351, making use of a novel 3D Fast Fourier Transform (DAFT) [ I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 19991 that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance. (C) 2006 Elsevier B.V. All rights reserved.