A highly vectorised 'link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package

Kholmirzo Kholmurodov; William Smith; Kenji Yasuoka; Department of Mechanical Engineering Keio University Yokohama 223-8522 Japan; Toshikazu Ebisuzaki

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A highly vectorised 'link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package

机译：用于DL_POLY分子动力学仿真程序包的高度矢量化的“链接单元” FORTRAN代码

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Highly vectorised FORTRAN subroutines, based on the link-cell algorithm for DL_POLY molecular dynamics simulation package, are developed. For several specific benchmark systems the efficiency of the proposed codes on a Fujitsu VPP700/128E vector computer has been tested. It is shown that in constructing the neighbor list and in calculating atomic forces our link-cell method is significantly faster than the original code.

机译：基于链接单元算法的DL_POLY分子动力学模拟软件包，开发了高度矢量化的FORTRAN子例程。对于几种特定的基准系统，已经测试了富士通VPP700 / 128E向量计算机上建议代码的效率。结果表明，在构造邻居列表和计算原子力时，我们的链接单元方法比原始代码要快得多。

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《Computer physics communications》 |2000年第3期|共26页
作者
Kholmirzo Kholmurodov; William Smith; Kenji Yasuoka; Department of Mechanical Engineering Keio University Yokohama 223-8522 Japan; Toshikazu Ebisuzaki;
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专利

1. A highly vectorised "link-cell" FORTRAN code for the DL_POLY molecular dynamics simulation package [J] . Kholmirzo Kholmurodov, William Smith, Kenji Yasuoka, Computer physics communications . 2000,第1a3期

机译：用于DL_POLY分子动力学仿真程序包的高度矢量化的“链接单元” FORTRAN代码
2. Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials [J] . Martin P, Spagnoli D, Marmier A, Molecular simulation . 2006,第12a13期

机译：分子动力学DL_POLY代码在无机材料界面中的应用
3. The DL_POLY molecular dynamics package [J] . Smith W, Todorov IT, Leslie M Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials . 2005,第5a6期

机译：DL_POLY分子动力学软件包
4. Fast Forces Calculations in the DL_POLY Molecular Simulation Package: Adapting the Program for a special-purpose computer MDM [C] . Kholmirzo Kholmurodov, Toshikazu Ebisuzaki, Kenji Yasuoka, World Multiconference on Systemics, Cybernetics and Informatics(SCI 2002) v.16: Computer Science III; 20020714-20020718; Orlando,FL; US . 2002

机译：DL_POLY分子模拟软件包中的快速力计算：使程序适合于专用计算机MDM
5. Design of a modular Fortran 90 molecular mechanics package for hydrocarbons [D] . Shaw, Michelle 2000

机译：用于碳氢化合物的模块化Fortran 90分子力学软件包的设计
6. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields [O] . Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, 2018

机译：Tinker-HP：大规模并行分子动力学软件包用于大型复杂系统的多尺度模拟具有先进的点偶极可极化力场
7. Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials [O] . P. Martin, D. Spagnoli, A. Marmier, 2006

机译：分子动力学DL_POLY码在无机材料界面中的应用

A highly vectorised 'link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package

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