[gmx-users] MDRun -append error

[Roland Schulz]

On Wed, Nov 16, 2011 at 4:11 PM, xianqiang <xianqiangsun at 126.com> wrote:

>   Hi, all
>
> I just restart a simulation with 'mpirun -np 8 mdrun -pd yes -s md_0_1.tpr
> -cpi state.cpt -append'
>
> However, the following error appears:
>
>
> Output file appending has been requested,
> but some output files listed in the checkpoint file state.cpt
> are not present or are named differently by the current program:
> output files present: traj.xtc
> output files not present or named differently: md_0_1.log md_0_1.edr
>
> -------------------------------------------------------
> Program mdrun, VERSION 4.5.3
> Source code file: ../../../gromacs-4.5.3/src/gmxlib/checkpoint.c, line:
> 2139
>
> Fatal error:
> File appending requested, but only 1 of the 3 output files are present
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>
>
> The two files which can not be found were located in the same directory
> with 'traj.xtc', and why they can not be found by gromacs?
>
Maybe they are not readable? Can you look at the log file (e.g. using
"less")?

Roland


>
> Thanks and best regards,
> Xianqiang
>
>
> --
>  Xianqiang Sun
>
>  Email: xianqiang at theochem.kth.se
> Division of Theoretical Chemistry and Biology
> School of Biotechnology
> Royal Institute of Technology
> S-106 91 Stockholm, Sweden
>
>
>


-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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