[gmx-users] PME

Szilárd Páll pall.szilard at gmail.com
Mon Sep 8 23:39:32 CEST 2014


By default, there will be no separate PME ranks used with less than
AFAIR 12 ranks (i.e. the default with small number of ranks is -npme
0). Without separate PME ranks (and without GPUs) there is no PP-PME
load balance to tweak, so the PME load is not very relevant from
performance optimization point of view.


On Mon, Sep 8, 2014 at 9:06 PM, kiana moghaddam <ki_moghaddam at yahoo.com> wrote:
> Dear GMX Users
> I have a question about PME loading When executing mdrun.
> All my MD simulations (DNA-ligand interaction in triclinic box) are computed on in-house Linux 64-bit Intel Core-i7.
> According to gromacs tutorial in Justin web site (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/08_MD.html), "For a cubic box, the optimal setup will have a PME load of 0.25 and for a dodecahedral box, the optimal PME load is 0.33".
> Is this result should be obtained with my computer (with np=8)? or these PME load will be obtained only with np>8?
> Best Regards
> --
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