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

Jj Ll lxj... at gmail.com
Thu Dec 19 08:36:43 CET 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.

   &MULLIKEN SILENT
        FILENAME ./mulliken.out
      &END MULLIKEN

thanks!
best regards.
xianjin





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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