Measurements of performance of hardware and general purpose classical molecular dynamics simulation software
Universidad de Puerto Rico en Humacao, Call box 860, Humacao, Puerto Rico 00791
Technical Report, PREM, UPR at Humacao, 2013
@article{sotero2013measurements,
title={Measurements of performance of hardware and general purpose classical molecular dynamics simulation software},
author={Sotero-Esteva, Jos{‘e} O},
year={2013}
}
This note presents different measurements of hardware and software performance in classical molecular dynamics (CMD) simulations from 2001 through 2010 obtained from published literature and the internet. Opinion articles by CMD researchers point out that tools developed during that decade to set-up CMD simulations barely increased human productivity. Massively parallel hardware and CMD software running on that hardware performance has increased a thousand-fold during the same period. The analysis supports the need for better software tools for set-up and analysis of these types of simulations.
October 5, 2013 by hgpu
