First time (last year) properly running input file, molecule stable but the same Input file today running molecules bond is broken and molecule collapse.

[Maiyel vaganan]

*Dear Sir/Madam,*

                     I am Maiyelvaganan currently working on cp2k software 
4.1 version.The input file was feed to older version of *cp2k software 4.0 *and 
the *output file and co-ordinates were properly generated*.When the same 
Input file is feed to *cp2k software 4.1 version* the *output file is 
generated with co-ordinate file but the molecules bond is broken and 
molecule eventually collapse*. I request your help and your valuable 
comments regarding the problems which may be due to  upgraded software 
version or computer node problem......here with attached input files( which 
are properly running and problematic input file ) and output files( which 
are properly running and problematic output file)


1.waterpbe is  properly running input,output file and 2.waterpbe problematic 
input,output file

 

Eagerly waiting  for your comments.

 

*Warm Regards*

*Maiyelvanganan K.R*

 
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