[gmx-users] Minimization problem

Justin Lemkul jalemkul at vt.edu
Wed Jan 16 18:31:15 CET 2013

On 1/16/13 12:11 PM, Marcelo Depolo wrote:
> Thanks, Elton.
> I appreciate your answer, but my question was about the Warning error. The
> convergence value was set ok. The minimization do not go further because
> the error:
> *"WARNING: there may be something wrong with energy file prt_cg.edr
> Found: step=-1, nre=36, nblock=0, time=-1.
> Trying to skip frame expect a crash though"*
> Anyone knows about this particular error message?

What version of Gromacs are you using?  What does gmxcheck tell you about the 
.edr file?  Is the problem reproducible, or did it happen just once?



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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