[CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 31 10:12:53 UTC 2015


Yes, that what it is also doing, but your system requires such a
strange geometry, that the spline function to calculate the interaction
is not able to get a reasonable result -> see the error message.


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: cp... at googlegroups.com
From: ghislain.m... at gmail.com
Sent by: cp... at googlegroups.com
Date: 03/31/2015 11:45AM
Subject: [CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances

It is very clear indeed but I thought setting GEO_CHECK to FALSE will prevent that to happen. It should not try to check how far apart two atoms are, or, at the very least should keep running nevertheless...

On Tuesday, March 31, 2015 at 2:35:06 AM UTC-4, Matthias Krack wrote:Hi,

I think the warning message is quite clear. It suggests to check the distance between the atoms 20 and 16 which seems to be only ~0.014bohr.


On Tuesday, 31 March 2015 03:24:41 UTC+2, ghisla... at gmail.com  wrote:Dear all, 

I want to run a MD simulation but I keep having the following error : 

WARNING| Particles:      20     16 at distance [au]:     0.01375741 less than:      0.01889726; increase EMAX_SPLINE.
 *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
 *** GEOMETRY wrong or EMAX_SPLINE too small! ***
 *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***

I added the GEO_CHECK F option but it keeps returning the same error .. 
Does anyone know why it does not take into account this section of the input file? 

Input and output files attached.

Thank you in advance for your help,


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