[gmx-users] continuing crashed run in parallel

[David]

On Wed, 2004-02-25 at 16:14, Kay Gottschalk wrote:
> Thanks; how do I reasonably concatenate the trr files afterwards? I  
> guess, the new trr file starts again at 0 ps. Is that correct? and in  
> the mdp file: do I need to substract the already calculated runtime  
> from the desired runtime?

You can set init_t in your mdp file. If you do not shuffle you can
concatenate as usual. trjcat can even renumber your time frames.


> Thanks,
> Kay.
> 
> On Feb 25, 2004, at 3:19 PM, David wrote:
> 
> > On Wed, 2004-02-25 at 15:00, Kay Gottschalk wrote:
> >> Hi there, is there an easy way to continue a single-processor run that
> >> crashed (due to power failure) on two processors? I guess I'll have to
> >> re-grompp, but I don't know...
> >
> > grompp -t traj.trr [ more opts ]
> >
> >> Cheers,
> >> K.
> >>
> >> Dr. Kay-E. Gottschalk
> >> Department of Biological Chemistry
> >> Weizmann Institute of Science
> >> Rehovot
> >> Israel
> >>
> >> _______________________________________________
> >> gmx-users mailing list
> >> gmx-users at gromacs.org
> >> http://www.gromacs.org/mailman/listinfo/gmx-users
> >> Please don't post (un)subscribe requests to the list. Use the
> >> www interface or send it to gmx-users-request at gromacs.org.
> > --  
> > David.
> > _______________________________________________________________________ 
> > _
> > David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> > phone:	46 18 471 4205		fax: 46 18 511 755
> > spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> > +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 
> > +
> >
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> >
> Dr. Kay-E. Gottschalk
> Department of Biological Chemistry
> Weizmann Institute of Science
> Rehovot
> Israel
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++