[gmx-developers] git gromacs and -dlb

[Carsten Kutzner]

On Jun 29, 2010, at 3:53 AM, Roland Schulz wrote:

> 
> 
> 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.
> 
Hi,
it crashes immediately and reproducibly in step 0, with various tpr files that all work
in 4.0.x, for different architectures/MPI libs. It's not a real problem, because I can as well
leave the -dlb flag away, but since this worked in 4.0.x, I guess it should still work now.

Carsten

> 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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