[gmx-developers] git gromacs and -dlb

[hess at sbc.su.se]

Please file a bugzilla.

Thanks,

Berk

> 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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