COMBINE_COLVAR/FUNCTION too long, how to increase default_string_length?

Sun Tao taosun... at gmail.com
Mon Jan 30 05:20:58 CET 2017


Dear All:

I am trying to define a collective variable for proton transport in CP2K, 
the corresponding definition is:

<https://lh3.googleusercontent.com/-7v9Jc_V_Npg/WI69I4sUHTI/AAAAAAAAA1c/q0HlQzL-oDcOCd7cIXesYEf1qKh01O30wCLcB/s1600/01.png>

where f_sw is a switch function


<https://lh3.googleusercontent.com/-rp1f4uoihe4/WI69O_q74rI/AAAAAAAAA1g/9okVX0St7YkfcQLnNndMeMpOX_8gTo6twCLcB/s1600/02.png>
,

<https://lh3.googleusercontent.com/-0I6Ji5dw80s/WI69Y0cM2EI/AAAAAAAAA1o/UCUhhB4nvxwN5yJuOWSvXaVgvu0FGmbdACLcB/s1600/03.png>



As the equations shown, there are many terms in the expression. Then I set 
up the system including a single file water chain with 7 water molecules (7 
oxygen atoms and 14 hydrogen atoms and 1 additional proton). I defined the 
collective variable in CP2K as the equations shown, and get a very long 
expression. When executing CP2K, it says:


 *** WARNING in input/input_val_types.F:431 :: val_get will truncate       
 ***

 *** value, value beginning with                                           
 ***

 *** 'CV8+CV9+CV10+CV11+CV12+CV13+CV14+CV15+CV16+CV17+CV18+CV19+CV20+CV21+C 
***

 *** 22+0-2*CV1' is too long for variable                                   
***


I checked the code and find that there is a variable 
"default_string_length" in the file /src/input/input_val_types.F. I guess I 
could change this variable to a larger value to include my expression 
correctly. Then how could I increase the value of "default_string_length"? 
I did not find any place that this variable is defined.


Thanks in advance !



Tao




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