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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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