[gmx-users] Restart a simulation from a power source failure

[Justin A. Lemkul]

Luís Pereira wrote:
> Hi all,
> 
> I'm trying to restart a simulation from a power source failure, but 
> mdrun complains about a missing .trr file:
> 
>     Program mdrun, VERSION 4.0.7
>     Source code file: ../../../../src/gmxlib/gmxfio.c, line: 737
> 
>     Can not open file:
>     traj.trr
> 
> 
> The manual says that there is no need to supply more information than:
> 
>     mdrun -s topol.tpr -cpi state.cpt -append
> 
> 
> Do I have to write all the output files in the above command line? Or 
> there was something wrong when gromacs wrote the checkpoint file?
> 

If you're appending, then all the expected files must be present in the working 
directory, unmodified.  It appears that this is not the case, as traj.trr is 
missing.  You can always use -noappend and concatenate any relevant output later.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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