[CP2K:5146] Orbital Transformation in MD

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Apr 8 13:15:12 CEST 2014


could be many things. Without more information on your system and type
of run, there is absolutely no hope to help you.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: August Melcher 
Sent by: cp... at googlegroups.com
Date: 04/08/2014 01:52AM
Subject: [CP2K:5146] Orbital Transformation in MD

Hello all,

I've been running molecular dynamics simulations using the orbital transformation method and the diagonalization method and I've noticed that while orbital transformation takes much less CPU time, there are timesteps where the CPU time deviates from the average by a huge margin (~3500s for one particular step vs ~20s average/step in a simulation I recently ran). Does anyone have any useful insight into why this is happening and possibly how it could be avoided?

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