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

ghislain.m... at gmail.com ghislain.m... at gmail.com
Thu Apr 2 04:57:55 CEST 2015


Yes, I got it at last. I had messed up my topology and forgot to specify a 
bond ...
Thank you both for your replies!



On Tuesday, March 31, 2015 at 6:12:57 AM UTC-4, jgh wrote:
>
> Hi 
>
> 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. 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: ghisla... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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. 
>
> Matthias 
>
> 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, 
> G 
>
>
>
>
>
>
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