Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/114447
Title: Improved O (N) neighbor list method using domain decomposition and data sorting
Authors: Yao, Z. 
Wang, J.-S. 
Cheng, M.
Keywords: Data sorting
Domain decomposition
Molecular dynamics
Neighbor list
Verlet table
Issue Date: 2004
Source: Yao, Z.,Wang, J.-S.,Cheng, M. (2004). Improved O (N) neighbor list method using domain decomposition and data sorting. 2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004 2 : 486-489. ScholarBank@NUS Repository.
Abstract: The conventional Verlet table neighbor list algorithm is improved to reduce the number of unnecessary interatomic distance calculation in molecular simulations involving many atoms. Both of the serial and parallelized performance of molecular dynamics simulation are evaluated using the new algorithm and compared with those using the conventional Verlet table and cell-linked list algorithm. Results show that the new algorithm significantly improved the performance of molecular dynamics simulation compared with conventional neighbor list maintaining and utilizing algorithms in serial programs as well as parallelized versions.
Source Title: 2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
URI: http://scholarbank.nus.edu.sg/handle/10635/114447
ISBN: 0972842276
Appears in Collections:Staff Publications

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