Computational Efficiency and Amdahl's law for the Adaptive Resolution Simulation Technique
Computational Physics
2017-04-26 v1
Abstract
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within accuracy, is given by the Amdahl's Law adapted to the specific quantities involved in the problem. The derivation of the predictive formula is general enough that it may be applied to the general case of molecular dynamics approaches where a reduction of degrees of freedom in a multiscale fashion occurs.
Cite
@article{arxiv.1702.00296,
title = {Computational Efficiency and Amdahl's law for the Adaptive Resolution Simulation Technique},
author = {Christoph Junghans and Animesh Agarwal and Luigi Delle Site},
journal= {arXiv preprint arXiv:1702.00296},
year = {2017}
}