[gmx-users] Extending simulation

[João Henriques]

I forgot a small detail, you need to include "-deffnm md" to your mdrun
command, as the error message clearly states.

/J

On Fri, Apr 7, 2017 at 11:07 AM, João Henriques <
joao.m.a.henriques at gmail.com> wrote:

> Dear Rahul,
>
> I've never worked with gmx-2016, but the error message is extremely clear.
> Therefore I will skip the explanation and just give you the solution.
> Rename the old tpr as md_old.tpr (or something or the sort) and the new
> extended one as md.tpr. Then it shouldn't complain because all run files
> have the same name (md.*) and appending will raise no problems.
>
> Best regards,
> /J
>
> On Fri, Apr 7, 2017 at 10:54 AM, RAHUL SURESH <drrahulsuresh at gmail.com>
> wrote:
>
>> I want to extend my simulation for another 15ns. Previously generated
>> files
>> are md.log, md.xtc, md.edr and md.tpr.
>>
>> I used the following commands
>>
>>
>>
>> *gmx convert-tpr -s md.tpr -extend 15000 -o 25nsmd.tpr*
>>
>>
>> *gmx mdrun -s 25nsmd.tpr -cpi md.cpt*
>> I get the following error
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> *Fatal error:File appending requested, but 2 of the 3 output files are not
>> present or arenamed differently. For safety reasons, GROMACS-2016 and
>> later
>> only allows fileappending to be used when all files have the same names as
>> they had in theoriginal run. Checkpointing is merely intended for plain
>> continuation of runs.For safety reasons you must specify all file names
>> (e.g. with -deffnm), andall these files must match the names used in the
>> run prior to checkpointingsince we will append to them by default. If the
>> files are not available, youcan add the -noappend flag to mdrun and write
>> separate new parts. For mereconcatenation of files, you should use the gmx
>> trjcat tool instead.*
>> The 2 file missing are
>> md.edr
>> md.xtc
>>
>> Here I haven't changed any file name then why do i get this error?
>> --
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>
>