[gmx-users] Re: .xtc file is incomplete

Justin A. Lemkul jalemkul at vt.edu
Thu Nov 6 21:03:56 CET 2008

xianghong qi wrote:
> Hello, everyone:
> when I run simulation, I got incomplete .xtc file, incomplete .trr file, 
> but I have a complete log file. Then I use this incomplete to create 
> input file for mdrun, I got the reasonable size of .tpr file.

I wouldn't trust that .tpr file to contain what you think it does (size doesn't 
matter), at least in terms of the starting time.  It will take the last frame as 
input, whatever it may be in the .trr file.

> I am confused what happed there. Does anyone has some idea about this?

Probably a hardware blip caused the last frame(s) to not be written.  I've had 
that happen before.

> actually, when I rerun my simulation, I got the complete .xtc file . I 
> don't know why.

Probably because the blip didn't happen again :)


> Thanks.
> -Xianghong Qi
> -- 
> Some people make the world more special just by being in it.
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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