[CP2K-user] [CP2K:15464] some issues with ab initio MD with xTB

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 27 14:46:27 UTC 2021


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Juerg Hutter
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

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Date: 05/26/2021 09:38AM
Subject: [CP2K:15464] some issues with ab initio MD with xTB

Hi everyone,
I am trying to do some ab initio MD simulation with xTB to evaluate the interatomic interactions.
For a cubic cell with periodic boundary condition, for the same number of particles, as I reduce the number density (for the same number of particles only increasing the box size), the simulation time exponentially increases. Does any one have any idea?
Best regards,
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