[gmx-users] Re: : Extending run append

lloyd riggs lloyd.riggs at gmx.ch
Fri Apr 20 11:21:52 CEST 2012

Dear Dr. Abrahams,

I tried to re-create the issue per another e-mail and someone has since fixed the problem as it gives no errors now?  I wish I could say what the problem was, but as I dint fix it I have no clue.

The origional command was:

 qsub -M stephan.watkins at insel.ch -cwd -V -l h_cpu=200:00:00 -l h_vmem=6G -pe mpi 24 -r yes -R yes -b yes mpirun mdrun_mpi_d -s $HOME/21a_20/traj_7/traj_7.tpr -cpi state_prev.cpt -append -compact

And the error message: (trying from memory)

5 of seven files not found

--When I looked at the log, it looked for the varied files such as energy.edr, .xtc , .trr but could not find them.

Thats about it.

Gutten Tag,

Stephan Watkins
-------- Original-Nachricht --------
> Datum: Fri, 20 Apr 2012 12:44:13 +1000
> Von: Mark Abraham <Mark.Abraham at anu.edu.au>
> An: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Betreff: Re: [gmx-users] Re: : Extending run append

> On 20/04/2012 1:45 AM, lloyd riggs wrote:
> > Dear All,
> >
> > Another error here with Gromacs
> >
> > The append from continuing runs does not work.  It complains that
> several files are missing.  When I try to give it the files in the working DIR or
> direct paths, it still gives the same complaint.
> >
> > I woundered if such a thing could also be a compilation time error, or
> something else.
> Not likely. User error or file system issue are the most likely 
> explanations, but we have nowhere near enough information to help.
> Mark
> -- 
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