Advanced

Tuning the smooth particle mesh Ewald sum: Application on ionic solutions and dipolar fluids

Linse, Bjorn and Linse, Per LU (2014) In Journal of Chemical Physics 141(18).
Abstract
Numerical properties of the smooth particle mesh Ewald (SPME) sum [U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995)] have been investigated by molecular dynamics simulation of ionic solutions and dipolar fluids. Scaling dependence of execution time on the number of particles at optimal performance have been determined and compared with the corresponding data of the standard Ewald (SE) sum. For both types of systems and over the range from N = 10(3) to 10(5) particles, the SPME sum displays a sub O(N ln N) complexity, whereas the SE sum possesses an O(N-3/2) complexity. The breakeven of the simulation times appears at O(10(3)) particles, and the SPME sum is approximate to 20... (More)
Numerical properties of the smooth particle mesh Ewald (SPME) sum [U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995)] have been investigated by molecular dynamics simulation of ionic solutions and dipolar fluids. Scaling dependence of execution time on the number of particles at optimal performance have been determined and compared with the corresponding data of the standard Ewald (SE) sum. For both types of systems and over the range from N = 10(3) to 10(5) particles, the SPME sum displays a sub O(N ln N) complexity, whereas the SE sum possesses an O(N-3/2) complexity. The breakeven of the simulation times appears at O(10(3)) particles, and the SPME sum is approximate to 20 times faster than the SE sum at 10(5) particles. Furthermore, energy truncation error and the energy and force execution time of the reciprocal space evaluation as function of the number of particles and the convergence parameters of the SPME sum have been determined for both types of systems containing up to 10(6) particles. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
141
issue
18
publisher
American Institute of Physics
external identifiers
  • wos:000344847600018
  • scopus:84910627655
ISSN
0021-9606
DOI
10.1063/1.4901119
language
English
LU publication?
yes
id
b437d0e8-82df-4946-9cc5-4304a16ccb25 (old id 4875007)
date added to LUP
2014-12-30 15:24:53
date last changed
2017-10-22 03:11:34
@article{b437d0e8-82df-4946-9cc5-4304a16ccb25,
  abstract     = {Numerical properties of the smooth particle mesh Ewald (SPME) sum [U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995)] have been investigated by molecular dynamics simulation of ionic solutions and dipolar fluids. Scaling dependence of execution time on the number of particles at optimal performance have been determined and compared with the corresponding data of the standard Ewald (SE) sum. For both types of systems and over the range from N = 10(3) to 10(5) particles, the SPME sum displays a sub O(N ln N) complexity, whereas the SE sum possesses an O(N-3/2) complexity. The breakeven of the simulation times appears at O(10(3)) particles, and the SPME sum is approximate to 20 times faster than the SE sum at 10(5) particles. Furthermore, energy truncation error and the energy and force execution time of the reciprocal space evaluation as function of the number of particles and the convergence parameters of the SPME sum have been determined for both types of systems containing up to 10(6) particles. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.},
  articleno    = {184114},
  author       = {Linse, Bjorn and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {18},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Tuning the smooth particle mesh Ewald sum: Application on ionic solutions and dipolar fluids},
  url          = {http://dx.doi.org/10.1063/1.4901119},
  volume       = {141},
  year         = {2014},
}