[gmx-users] Recovery simulation error

[Bratin Kumar Das]

Use the following command...
Gmx mdrun -v -s cbd211_md.tpr -cpi cbd211_md.cpt -append -deffnm cbd211_md

On Sat, Nov 17, 2018, 9:26 AM Bratin Kumar Das <177cy500.bratin at nitk.edu.in>
wrote:

> Use -deffnm flag and specify the name ..same as the previous output
> file...do not forget to give the -append flag
>
> On Sat, Nov 17, 2018, 3:09 AM Mario Andres Rodriguez Pineda <
> mandres at iq.usp.br> wrote:
>
>> Hi Gromacs Users.
>> I has been a simulation with gromacs 2016 but my simulation stopped by an
>> energy break. i try to restar in the last checkpoint but this does work
>> and
>> send me this error:
>> Expected output files not present or named differently:
>>   cbd211_md.log
>>   cbd211_md.xtc
>>   cbd211_md.trr
>>   cbd211_md.edr
>> Fatal error:
>> File appending requested, but 4 of the 4 output files are not present or
>> are
>> named differently. For safety reasons, GROMACS-2016 and later only allows
>> file
>> appending to be used when all files have the same names as they had in the
>> original run. Checkpointing is merely intended for plain continuation of
>> runs.
>> For safety reasons you must specify all file names (e.g. with -deffnm),
>> and
>> all these files must match the names used in the run prior to
>> checkpointing
>> since we will append to them by default. If the files are not available,
>> you
>> can add the -noappend flag to mdrun and write separate new parts. For mere
>> concatenation of files, you should use the gmx trjcat tool instead.
>>
>> I used this command:
>> gmx mdrun -s cbd211_md.tpr -cpi cbd211_md.cpt -v
>>
>> All the archives ar in the directory....
>>
>> Can you help me? Thanks
>>
>>
>>
>> --
>> *MSc. MARIO ANDRÉS RODRÍGUEZ PINEDA*
>> *Estudiante Doctorado en Biotecnología*
>> *UNAL- MEDELLÍN *
>> --
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>
>