[gmx-developers] Lost particles while sorting

[Berk Hess]

Hi Carsten,

After how many steps does this happen?

Could you run with a debug build (or without NDEBUG defined)?
I added a lot of checks, not done with NDEBUG, in the fix for the issue 
you linked.

Cheers,

Berk

On 11/07/2013 06:27 PM, Mark Abraham wrote:
> Unclear. 6583c94 is one of your commits. Some very recent stuff has 
> been playing with nstlist and rlist (safely, or so we thought.) Can 
> you reproduce with mainstream release-4-6?
>
> Mark
>
>
> On Thu, Nov 7, 2013 at 5:18 PM, Carsten Kutzner <ckutzne at gwdg.de 
> <mailto:ckutzne at gwdg.de>> wrote:
>
>     Hi,
>
>     we have a 120k atom system that crashes with
>
>     ------------------------------------------------------
>     Program mdrun_mpi, VERSION 4.6.4-dev-20131015-6583c94
>     Source code file: /home/c/gromacs/src/mdlib/nbnxn_search.c, line: 685
>
>     Software inconsistency error:
>     Lost particles while sorting
>     For more information and tips for troubleshooting, please check
>     the GROMACS
>     website at http://www.gromacs.org/Documentation/Errors
>     -------------------------------------------------------
>
>     if run with >= 2 MPI processes on a GPU and small values for
>     nstlist. On my workstation,
>     nstlist = 34 and larger works, whereas nstlist <= 33 lead to the
>     above problem.
>
>     Another system (60k atoms) does not produce this problem, so
>     system size seems
>     to matter as well.
>
>     Looks like an old ghost:
>
>     http://redmine.gromacs.org/issues/1153
>
>
>     Should I file a redmine issue?
>
>     Carsten
>
>
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