[CP2K:8959] GEOMETRY wrong or EMAX_SPLINE too small!

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Apr 21 07:58:32 UTC 2017


the problem is related to your force field. You don't have 
interactions between O and H within water molecules and you
don't constrain the geometry of the molecules either.
This results in un-physical geometries after the first
time step.

Solution: Either use a flexible water FF or add constraints.


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

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Anton Kudelin 
Sent by: cp... at googlegroups.com
Date: 04/20/2017 06:40PM
Subject: [CP2K:8959] GEOMETRY wrong or EMAX_SPLINE too small!


I've faced a terrific issue or bug in the cp2k code: at the very start of a MD simulation (see the attachment) the calculation is aborting with following message:

"GEOMETRY wrong or EMAX_SPLINE too small!"

Geometry is not wrong (.png, .xyz), increasing EMAX_SPLINE doesn't work at all, I tried values up to 1.0E120.

Thanks in advance,


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[attachment "ice-10.png" removed by Jürg Hutter/at/UZH]
[attachment "ice-10.xyz" removed by Jürg Hutter/at/UZH]
[attachment "ice-10.inp" removed by Jürg Hutter/at/UZH]

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