[CP2K:10725] How to stop MD, if SCF (inner/outer) doesn't converge?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 14 16:21:26 CEST 2018


Hi

no, such an option is not available. However, we will take it 
as something to add for a future version.

You can stop a run at any point during an MD by creating a file
with the name EXIT in the run directory.

regards

Juerg
--------------------------------------------------------------
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: "cp2k" <cp... at googlegroups.com>
From: "Sharma SRK Chaitanya Yamijala" 
Sent by: cp... at googlegroups.com
Date: 09/12/2018 09:13PM
Subject: [CP2K:10725] How to stop MD, if SCF (inner/outer) doesn't converge?

Hi,

Is there a way to stop the MD run, if SCF (inner/outer) doesn't converge? After going through the "motion/MD" section in the reference manual, I couldn't find it (Maybe I have overlooked!).

Thanks,
Sharma.
  
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