Welling, U;
Germano, G;
(2011)
Efficiency of linked cell algorithms.
Computer Physics Communications
, 182
(3)
pp. 611-615.
10.1016/j.cpc.2010.11.002.
Preview |
Text
1006.1239v1.pdf Download (189kB) | Preview |
Abstract
The linked cell algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its performance, because a large part of CPU time is spent to identify the interacting particles. Several recent publications proposed improvements to the algorithm and investigated their efficiency by applying them to particular setups. Here we develop a general method to evaluate the efficiency of these algorithms which is mostly independent of the parameters of the simulation, and test it for a number of linked cell algorithms. We also propose a combination of linked cell reordering and interaction sorting that performs well for a broad range of simulation setups.
| Type: | Article |
|---|---|
| Title: | Efficiency of linked cell algorithms |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cpc.2010.11.002 |
| Publisher version: | http://dx.doi.org/10.1016/j.cpc.2010.11.002 |
| Language: | English |
| Additional information: | © 2011. This manuscript version is published under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International licence (CC BY-NC-ND 4.0). This licence allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licences are available at http://creativecommons.org/licenses/by/4.0. |
| Keywords: | Molecular simulation, Molecular dynamics, Monte Carlo, Neighbour list, Linked cell list, Linked cell reordering, Interaction sorting |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1406959 |
Loading...
Loading...Loading...Loading...Archive Staff Only
 |
View Item |
