[gmx-users] lost particles while sorting

soumadwip ghosh soumadwipghosh at gmail.com
Mon Dec 4 18:57:24 CET 2017


I am running NPT equilibration on gpu. After I finished the NVT I got an
error saying

Software Inconsistency Error:

Lost particles while sorting (6 out of 8)

Now I looked into the archive and it seems like a bug which was fixed in
gromacs versions > 5.0. I am using gromacs-2016.4 and the error is
sporadic. It means for a slightly different system (a mutation of the
protein under consideration, almost identical in overall system size) the
simulation runs fine on the same gpu using gromacs-2016.4. I have tried to
run the buggy one by creating a tpr file using gromacs 5.1.0 but no luck
yet. How do I fix this?

I am uploading the .tpr (gromacs 2016.4) and .mdp file in the following

I am looking forward to your help



Soumadwip Ghosh

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