[gmx-users] restarting a simulation

[Quyen V. Vu]

Hi,
Have you read and try what mdrun tells you, like -deffnm option?
in recent version of gromacs, if you do not want to append the output to
old output files, use option -noappend.


On Mon, Apr 6, 2020 at 6:06 PM 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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>