Hi Valentina,
have a look at inverse.log to see if and how mdrun was executed:
$grep mdrun inverse.log
if no walltime is given, the output should look like:
run_gromacs.sh: No walltime defined, so time limitation given to mdrun
Running critical command 'mdrun -s topol.tpr -c confout.gro -o
traj.trr -x traj.xtc'
:-) mdrun (-:
starting mdrun 'CG water'
You can also go in step_001 and run mdrun by hand to see what happens.
Cheers,
Christoph
2011/8/18 Valentina <[email protected]>:
> Hello, sorry for so many questions.
>
> I am currently trying to run csg_inverse. I am not setting any
> walltime and I am getting the following:
>
> Doing iteration 1 (dir step_001)
> Incomplete step 1
> Simulation with gromacs
> Simulation is not finished, but a checkpoint was found, so it seems
> walltime is nearly up, stopping now, resume csg_inverse whenever you
> want.
>
> Seems I cannot get further then step 1, even if I restart the
> calculation or do it with a set wall time for a large number. It is
> only a tryal run, so there are nto many steps to be done, so the
> calculation itself is taking very little time.
>
> Thank you very much for your help,
> V
>
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--
Dr. Christoph Junghans
Votca Core Developer
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