[gmx-users] restarting a simulation

[Daniel Burns]

You should also have an "md10.cpt" in addition to the "md10_prev.cpt"? If
so, replace it in your command with just the md10.cpt file.  If you don't
have it, try renaming your "_prev.cpt" file to just "md10.cpt".

Dan


On Mon, Apr 6, 2020 at 11:06 AM Sadaf Rani <sadafrani6 at gmail.com> wrote:

> Dear Gromacs users
> I am restarting a simulation with the following command:-
> mpirun gmx_mpi mdrun -s md10.tpr -cpi md10_prev.cpt -append
>
> However, I am getting following error message. All the below-named files
> are there in my directory but it still complains the same.
>
> Inconsistency in user input:
> Some output files listed in the checkpoint file md10_prev.cpt are not
> present
> or not named as the output files by the current program:)Expected output
> files
> that are present:
>
> Expected output files that are not present or named differently:
> md10.log
> md10.xtc
> md10.trr
> md10.edr
> md10.xvg
> To keep your simulation files safe, this simulation will not restart.
> Either
> name your
> output files exactly the same as the previous simulation part (e.g. with
> -deffnm), or
> make sure all the output files are present (e.g. run from the same
> directory
> as the
> previous simulation part), or instruct mdrun to write new output files with
> mdrun -noappend.
> In the last case, you will not be able to use appending in future for this
> simulation.
>
>  I also tried without -append option.
> Please correct me if I am wrong somewhere.
> Thanks.
>
> Sadaf
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