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

[Luís Pereira]

Hi Justin,

Thank you for your quick answer.
All the files are in the working directory but have different names, e.g.,
the .trr is not traj.trr but 7fboh3.trr, and so on.
I've backed up the working directory, run gromacs with all output file names
written in command line and now everything is working fine:

1000000 steps,   1000.0 ps (continuing from step 878000,    878.0 ps).
>

Well, i'll have to wait to see if the final results are ok.

Luís



On 8 August 2011 21:47, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
>
> --
> ==============================**==========
>
> Justin A. Lemkul
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> ICTAS Doctoral Scholar
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> Virginia Tech
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> jalemkul[at]vt.edu | (540) 231-9080
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