[CP2K:4870] how to have the temperature rise without decomposion?

Jj Ll lxj... at gmail.com
Thu Dec 19 07:36:43 UTC 2013

    At first , i appreciate your help very much.
i try to use constraint of my atom positions.  fix_atom -->list 1 ..112 
(112 atoms)
but it turn out a error  ,see the file "tdtest.out". what 's wrong ?  in 
cp2k 2.2 and 2.3 
it seems that we can't fix all atoms.

my input file is here.

by the way, why there is no  data of mullken affter the run.

        FILENAME ./mulliken.out

best regards.

在 2013年12月18日星期三UTC+8下午9时48分28秒,Samuel Andermatt写道:
> You can constrain your system using parameters found in the section 
> http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html .
> For your case you could do an MD simulation with the positions of the 
> atoms of your substance fixed (
> http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/FIXED_ATOMS.html) 
> . I assume your substance is in a solvent.
> After your system equilibrated (temperatures no longer fluctuate) you 
> could use the coordinates as input for a second simulation, where you 
> remove the constraint of your atom positions.
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