[gmx-users] PME

Mark Abraham mark.j.abraham at gmail.com
Fri Feb 28 18:17:27 CET 2014

Not sure where you read that, but generally order 4 is fine. Higher order
does trade more compute for less communication and different communication
pattern, but when and how that might gain is very situational. You would
also want to adjust rtol and rcoulomb for iso-accuracy, which is tricky.

Use g_tune_pme, check your log file for information, and be happy! :-)

 On Feb 28, 2014 5:29 PM, "kiana moghaddam" <ki_moghaddam at yahoo.com> wrote:

> Dear GMX users
> I run gromacs 4.6.3 in parallel for my system. My simulation box is
> triclinic.
> My MD simulation is computed on in-house Linux 64-bit Intel Core-i7.
> As far as I know, for triclinic box, the optimal setup will have a PME
> load of 0.25, so I change pme order and grid spacing in my mdp file to get
> this value.
> According to manual, I should change pme order to 6/8/10 when running in
> parallel.
> when I change it to 6, PME load become 0.33 (> 0.25). I do not know if it
> is correct.
> Please help me about this issue.
> Best Regards
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list