...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Molecular simulation >Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces
【24h】

Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces

机译：任意几何中的分子动力学：配对力的并行评估

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A new algorithm for calculating intermolecular pair forces in molecular dynamics (MD) simulations on a distributed parallel computer is presented. The arbitrary interacting cells algorithm (AICA) is designed to operate on geometrical domains defined by an unstructured, arbitrary polyhedral mesh that has been spatially decomposed into irregular portions for parallelisation. It is intended for nano scale fluid mechanics simulation by MD in complex geometries, and to provide the MD component of a hybrid MD/continuum simulation. The spatial relationship of the cells of the mesh is calculated at the start of the simulation and only the molecules contained in cells that have part of their surface closer than the cut-off radius of the intermolecular pair potential are required to interact. AICA has been implemented in the open source C++ code OpenFOAM, and its accuracy has been indirectly verified against a published MD code. The same system simulated in serial and in parallel on 12 and 32 processors gives the same results. Performance tests show that there is an optimal number of cells in a mesh for maximum speed of calculating intermolecular forces, and that having a large number of empty cells in the mesh does not add a significant computational overhead.
机译：提出了一种在分布式并行计算机上计算分子动力学（MD）模拟中的分子间配对力的新算法。任意交互单元算法（AICA）设计为在由非结构化，任意多面体网格（已在空间上分解为不规则部分以进行并行化）定义的几何域上运行。它旨在通过MD在复杂的几何结构中进行纳米级流体力学仿真，并提供MD /连续谱混合仿真的MD组件。在模拟开始时就计算了网格单元的空间关系，并且只需要相互作用包含其表面部分比分子间对电位的截止半径更近的单元中包含的分子即可。 AICA已在开源C ++代码OpenFOAM中实现，其准确性已针对已发布的MD代码进行了间接验证。在12个和32个处理器上串行和并行模拟的同一系统给出的结果相同。性能测试表明，为了最大程度地计算分子间力，网格中存在最佳数量的单元，并且网格中具有大量空单元不会增加大量的计算开销。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号