[gmx-users] how to save information even after stopping calculation

Carsten Kutzner ckutzne at gwdg.de
Tue Sep 22 18:46:58 CEST 2009


you can send mdrun the TERM or the USR1 signals which will
stop the simulation without data loss. See also the Gromacs
manual on page 281 ("mdrun").

On Unix/Linux this would be kill -USR1 <mdrun-pid>


On Sep 22, 2009, at 6:39 PM, Miguel Quiliano Meza wrote:

> Dear gromacs users
> I am running a molecular dynamics calculation, all is fine but the  
> time of calculation is big, I would like to know if I can stop the  
> calculation without lose the information generated until that point.
> thanks in advance.
> Miguel Quiliano.
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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