[CP2K:5684] Clean kill

[Jörg Saßmannshausen]

Dear Daria

$ touch EXIT

in the directory where cp2k has been started from, i.e. where all the output 
and the input files are.

All the best from a grey London

Jörg


Am Mittwoch 01 Oktober 2014 schrieb Daria:
> Dear all,
> I have to stop a dynamics in a clean way e.g. writing the last step 
> trajectories and wavefunction files without corruption.
> Can anyone suggest how?
> 
> I think that the 'kill -9 PID' command would stop the calculation too
> abruptly.
> 
> 
> Thanks
> 
> Daria


-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
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