[gmx-users] error when trying to continue a simulation

[Mark Abraham]

On Tue, Aug 5, 2014 at 4:59 AM, Sudharsan Sridharan <sudhaarsan at gmail.com>
wrote:

> Hi all,
>
> Can someone please help me with continuing a simulation.
>
> I did a 150 ns simulation and wanted to set up a test extension by 100 ps.
> I used the following commands and got some error messages
>
> tpbconv_mpi -s md.tpr -extend 100 -o next.tpr
>
> and
>
> mpirun -np 32 mdrun_mpi -s next.tpr -cpi md.cpt
>
> but I get the following error
> ---------------
> Fatal error:
> File appending requested, but only 1 of the 4 output files are present
>

That means what it says. The first mdrun wrote some output files in
response to its command line, and md.cpt knows what their names were. The
new mdrun is being run from a different command line, or in a different
place, or with deleted files, or <whatever>, and mdrun can't do the default
behaviour (append to the old files) if it can't find them. Either find/name
the files or use mdrun -noappend

Mark


> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> ------------------
>
> So I used the following commands
>
> tpbconv_mpi -s md.tpr -f md.trr -e md.edr -extend 100 -o next.tpr
>
> and
>
> mpirun -np 32 mdrun_mpi -s next.tpr -cpi md.cpt
>
>
> but keep getting the same error.
>
> Can someone please let me know what I'm doing wrong. I'd like to eventually
> extend the simulation by 50 ns.
>
> Thanks for your help.
>
> Kind regards,
> Sid.
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