[CP2K:9028] MD RESTART WITH EXTERNAL TRAJECTORY

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri May 26 09:41:46 CEST 2017


Hi

maybe

CP2K_INPUT / MOTION / MD / REFTRAJ / FIRST_SNAPSHOT

helps.

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: Kamil 
Sent by: cp... at googlegroups.com
Date: 05/24/2017 07:03PM
Subject: [CP2K:9028] MD RESTART WITH EXTERNAL TRAJECTORY

Dear All,
I have a question on restarting MD simulations for external trajectory calculations.
1.) I have an external trajectory in xyz format.2.) I want to recalculate wannier centers, so I use REFTRAJ and it works well. 
The problems is due to the time limits in the queue system at the computer centre. Let's say that my calculations end at the step no 1499.
3.) Is it possible to restart the MD calculations for the frame no. 1500 from my external xyz trajectory? Each time when I try to do it CP2K comes back to the first frame.
4.) Should I delete all the frames up to 1500 manually and ask CP2K to start REFTRAJ again?
I would really appreciate your kind help!
All the best,Kamil



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