[gmx-users] warning message while using eneconv

[David van der Spoel]

sunita at chem.iitb.ac.in wrote:
> Dear users,
> 
> 
> I am using gromacs version 3.2.1. While concatinating .edr files using
> eneconv, I am getting warning messages. The concatinated file when used
> for     analysis, it continues to give the same warning messages. The
> final .xvg output seems to be correct.
> 
> I never had this kind of problem with gromacs version 3.1.4.
> 
> Is there any problem with the concatinated .edr file?
> How to fix this problem?
> 
> The waring messages are
> ===========================================
> WARNING: there may be something wrong with energy file ../200ns.edr
> Found: step=-2124237637, nre=71, ndisre=0, nblock=0, time=124900.
> Trying to skip frame expect a crash though
> 
> WARNING: there may be something wrong with energy file ../200ns.edr
> Found: step=-2124237387, nre=71, ndisre=0, nblock=0, time=124900.
> Trying to skip frame expect a crash though
> 
> WARNING: there may be something wrong with energy file ../200ns.edr
> Found: step=-2124237137, nre=71, ndisre=0, nblock=0, time=124901.
> Trying to skip frame expect a crash though
> 
> WARNING: there may be something wrong with energy file ../200ns.edr
> Found: step=-2124236887, nre=71, ndisre=0, nblock=0, time=124901.
> Trying to skip frame expect a crash though
> ===========================================
> 
> 
> 
> With regards,
> sunita
> 
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have you run gmxcheck?

maybe you can enevonc the whole file once more, possibly with the 
-settime flag.


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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