[gmx-developers] git gromacs and -dlb

[Roland Schulz]

On Mon, Jun 28, 2010 at 4:32 AM, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> On Jun 28, 2010, at 10:23 AM, hess at sbc.su.se wrote:
>
> > Hi,
> >
> > But does dlb get turned on at some point without -dlb?
> >
> Apparently not, at least not in the runs I just looked at.
>

Does it crash immediately or after many steps?
If it is the later one:  often it is possible to make it reproducible crash
by setting GMX_DLB_FLOP to 1.

Roland


> Carsten
>
> > Berk
> >
> >> Hi,
> >>
> >> there appears to be an issue with the -dlb flag when turned on
> >> from the very beginning in mdrun. For at least two different
> >> MD systems (incl. dppc with PME) I get errors like
> >>
> >> Fatal error:
> >> 248 particles communicated to PME node 3 are more than 2/3 times the
> >> cut-off out of the domain decomposition cell of their charge group in
> >> dimension y.
> >>
> >> when started with
> >> mpirun -np 4 mdrun -s ../tpr/ap_1ps.tpr -dlb yes.
> >>
> >> With -dlb no everything works fine.
> >>
> >> Carsten
> >>
> >> --
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> >
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>
> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
>
>
>
>
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