Re: [gmx-users] Conceptual question about the computational scaling of MD

"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 wrote: > Hi Andrew, > maybe it is true on

Re: [gmx-users] Conceptual question about the computational scaling of MD

Refs 11 and 12 from section 4.9.2 of the manual have the kind of content you are seeking, IIRC. Mark On Sat, May 11, 2013 at 7:29 PM, Andrew DeYoung wrote: > Hi, > > Please forgive me for this slightly off-topic question. Suppose I use the > particle mesh Ewald algorithm for the computation of

Re: [gmx-users] Conceptual question about the computational scaling of MD

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 An

[gmx-users] Conceptual question about the computational scaling of MD

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