[gmx-developers] Lost particles while sorting

[Mark Abraham]

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> 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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