[CP2K-user] [CP2K:12509] Problems When Running CP2K Tutorial

[刘小凤]

I have the same question :GEOMETRY wrong or EMAX_SPLINE too small! 
In this example 
https://www.cp2k.org/exercises:2016_uzh_cmest:first_simulation_run?s[]=spline
EMAX_SPLINE 10000 ! numeric parameter to ensure calculation stability. 
Should not be changed
Why sets EMAX_SPLINE 10000 to ensure calculation stability ?

在2019年11月19日星期二 UTC+8 下午7:22:49<jgh> 写道：

> Hi
>
> this error is usually triggered by a very short bond length.
> Please check your geometry. The short bond can also be introduced
> during geometry optimization or MD by a bad definition of your
> forcefield.
> If all of the geometry is ok, have a look at the spline definitions
> for your non-bonded forces.
> CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / SPLINE
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Tianshu Jiang" 
> Sent by: c... at googlegroups.com
> Date: 11/19/2019 07:26AM
> Subject: [CP2K:12509] Problems When Running CP2K Tutorial
>
> Hello everyone, 
>
> While running 3rd part of tutorial biochemical QMMM , program break down 
> due to the error "geometry wrong or emax_spline too small" .
> In another discussion , jgh suggested that we can either use a flexible 
> water FF or add constraints. I want to know where should constraints
> should be added. 
>
> I have tried add 
> &CONSTRAINT
> &FIXED_ATOMS
> LIST 2132 2120
> &END
> &END
> But there exists another problem.
>
> Any suggestion will be appreciated.
>
>
>
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