[gmx-users] Software inconsistency error with GROMACS4.5.5

Anirban reach.anirban.ghosh at gmail.com
Thu May 17 11:16:23 CEST 2012


I am running a protein+lipid+water+ions simulation using GROAMCS4.5.5
(compiled with intel compilers on RedHat OS). The EM, NVT and few thousand
steps of NPT ran fine beforw throwing up the following error:

Not all bonded interactions have been properly assigned to the domain
decomposition cells

A list of missing interactions:
                Bond of  36787 missing      2
                 U-B of  70200 missing      3
         Proper Dih. of 124764 missing      6
               LJ-14 of  98070 missing     12
          exclusions of 277654 missing      9

Program mdrun_mpi, VERSION 4.5.5
Source code file: domdec_top.c, line: 173

Software inconsistency error:
Some interactions seem to be assigned multiple times
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Why is this error coming? Is it a bug?
Any suggestion is welcome.

Thanks and regards,

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