[gmx-developers] Lost particles while sorting

Carsten Kutzner ckutzne at gwdg.de
Thu Nov 7 17:18:44 CET 2013


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 

Another system (60k atoms) does not produce this problem, so system size 
to matter as well.

Looks like an old ghost:


Should I file a redmine issue?


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