In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics（MD） simulation program was implemented. In many nano-engineering processes, the free boundary condition ...In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics（MD） simulation program was implemented. In many nano-engineering processes, the free boundary condition should be adopted. To meet this particular requirement, a pointer link and dynamic array data structures were employed so that both reliability and accuracy of simulation could be ensured. Using this method, one could realize the MD simulation of the nano-engineering system consisting of several million atoms per single CPU.展开更多
基金the National Natural Science Foundation of China(Nos.20435010 and 20503012)Natural Science Founda-tion of Jiangsu Province, China(No.BK2005413)
文摘In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics（MD） simulation program was implemented. In many nano-engineering processes, the free boundary condition should be adopted. To meet this particular requirement, a pointer link and dynamic array data structures were employed so that both reliability and accuracy of simulation could be ensured. Using this method, one could realize the MD simulation of the nano-engineering system consisting of several million atoms per single CPU.
