[gmx-users] continuing crashed run in parallel

[Kay Gottschalk]

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?
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
>>
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> --  
> 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
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 
> +
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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
Rehovot
Israel