"for sure" is a bit of an overbid :) If the overall cost is dominated by computation over the range of N of interest, then the scaling properties of the computation will dominate the overall scaling.
Mark On Sat, May 11, 2013 at 8:15 PM, francesco oteri <[email protected]>wrote: > Hi Andrew, > maybe it is true on single processor simulations. > It is false for sure when we talk about multicpu simulations because in > this case each cpu has > comunicate with each other and the implementations of this step makes a > huge difference between > the different codes. > > > Francesco > > > 2013/5/11 Andrew DeYoung <[email protected]> > > > Hi, > > > > Please forgive me for this slightly off-topic question. Suppose I use > the > > particle mesh Ewald algorithm for the computation of electrostatic > > interactions. It is often mentioned in the literature that the PME > > algorithm scales as O(N logN), and that the electrostatic interactions > are > > the most computationally expensive part of MD. Is it thus reasonable to > > say > > that MD overall scales as O(N logN)? Or does MD overall scale in some > > other > > way? I have been having difficulty finding a textbook or paper that > states > > or estimates the scaling of MD. > > > > Thank you so much for your time! > > > > Andrew DeYoung > > Carnegie Mellon University > > > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [email protected]. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > -- > Cordiali saluti, Dr.Oteri Francesco > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
