[gmx-users] Restart a simulation from a power source failure

Justin A. Lemkul jalemkul at vt.edu
Mon Aug 8 22:47:36 CEST 2011

Luís Pereira wrote:
> Hi all,
> I'm trying to restart a simulation from a power source failure, but 
> mdrun complains about a missing .trr file:
>     Program mdrun, VERSION 4.0.7
>     Source code file: ../../../../src/gmxlib/gmxfio.c, line: 737
>     Can not open file:
>     traj.trr
> The manual says that there is no need to supply more information than:
>     mdrun -s topol.tpr -cpi state.cpt -append
> Do I have to write all the output files in the above command line? Or 
> there was something wrong when gromacs wrote the checkpoint file?

If you're appending, then all the expected files must be present in the working 
directory, unmodified.  It appears that this is not the case, as traj.trr is 
missing.  You can always use -noappend and concatenate any relevant output later.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list