[CP2K:6022] Re: RESTART using REFTRAJ

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 21 13:54:11 UTC 2015

Can't you use the 
FIRST_SNAPSHOT keyword in the REFTRAJ section?
No need to edit the files? 


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: tobias.l... at gmail.com
Sent by: cp... at googlegroups.com
Date: 01/21/2015 01:55PM
Subject: [CP2K:6022] Re: RESTART using REFTRAJ

Thanks for the reply. This should work fine but a little bit annoying for large molecular systems with 3000 timesteps and about 5000 file-rows per timestep.
But nevertheless this method works :)


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at http://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list