Problems When Running CP2K Tutorial

[Tianshu Jiang]

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.

[hut...@chem.uzh.ch]

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
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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To: "cp2k" <cp...@googlegroups.com>
From: "Tianshu Jiang"
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Date: 11/19/2019 07:26AM
Subject: [CP2K:12509] Problems When Running CP2K Tutorial

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[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 ?