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首页> 外文会议>Workshop on Molecular Dynamics on Parallel Computers Julich, Germany 8-10 February 1999 >Molecular dynamics algorithms for massively parallel computers
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Molecular dynamics algorithms for massively parallel computers

机译：大规模并行计算机的分子动力学算法

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摘要

A new modular program system, DMMD (Distributed Memory Molecular Dynamics) has been designed which employs modern elements of the Fortran 90 language for abstraction and encapsulation. The program uses the message passing paradigm which is applicable to both distributed and shared memory systems. Communication is handled in a special interface library which efficiently translates high level Fortran 90 concepts into the more primitive addressing mechanisms of current message passing protocols. Furthermore it allows transparent switching between message passing libraries. This makes it a powerful, flexible tool for parallel Fortran 90 applications. The modular concept of DMMD allows easy modification and extensions of its capabilities towards new interaction models or integrators. The design has been tested in a serial version which also serves as a reference point for the parallel version which will be used to benchmark several strategies for data and work distribution. We report first results obtained with DMMD on a CRAY T3E system for a simple Lennard-Jones mixture and comparisons with other massively parallel molecular dynamics codes.
机译：设计了一种新的模块化程序系统DMMD（分布式内存分子动力学），该系统使用Fortran 90语言的现代元素进行抽象和封装。该程序使用消息传递范例，该范例适用于分布式和共享存储系统。通信在特殊的接口库中进行处理，该接口库将高级Fortran 90概念有效地转换为当前消息传递协议的更原始的寻址机制。此外，它允许在消息传递库之间进行透明切换。这使其成为并行Fortran 90应用程序的强大而灵活的工具。 DMMD的模块化概念允许轻松修改其功能并将其扩展到新的交互模型或集成商。该设计已在串行版本中进行了测试，该串行版本也可作为并行版本的参考点，该并行版本将用于基准测试几种数据和工作分配策略。我们报告了在简单的Lennard-Jones混合物上使用DMMD在CRAY T3E系统上获得的第一个结果，并与其他大规模并行的分子动力学代码进行了比较。

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