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

[Carsten Kutzner]

Hi,

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>

Carsten


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.
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


--
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
http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne