分子动力学程序的面向对象C++设计与OpenMP并行化

Object Oriented C++ Design and OpenMP Parallelization of the Molecular Dynamics Program

利用分子动力学模拟研究的对象越来越复杂,造成编程越来越困难,计算的工作量越来越大,利用面向对象和并行化技术可以有效解决这些问题。本文给出从分子动力学模拟研究的对象和过程抽象出面向对象模型的方法,着重讨论了OpenMP的并行化方法。对实际体系的模拟表明,该程序的并行效率很高,加速比接近于使用的CPU核心数。可以用来对更大的体系进行模拟研究。

The object studied by using molecular dynamics simulation becomes more and more complex,which results in the programming more difficult and the computation workload bigger.The use of object-oriented and parallel technology can effectively solve these problems.Through the objects and the process of the molecular dynamics simulation,this paper gives the modelling of the object-oriented method,emphatically discusses the parallelization method of OpenMP.The simulations of actual system show that the program has the high parallel efficiency,and the speedup is close to the CPU core number,which can be used to simulate the larger systems.