[CP2K-user] Strange behavior when using PM6

[Abdullah Bin Faheem]

Greetings everyone,

I was using PM6 to run semi-empirical MD of LiTFSI in DME and I noticed 
some strange behavior. The net charge obtained from population analysis 
after each step is dependent on the number of processors I use.

If I use a single processor, then the output file shows a net charge of 0, 
which is normal.
 
     682      Hy        7                 0.853347                      
0.146653
     683      Hy        7                 0.892861                      
0.107139
     686      Hy        7                 0.891219                      
0.108781
     687      Hy        7                 0.853434                      
0.146566
     688      Hy        7                 0.830966                      
0.169034
 # Total charge                        1850.000000                    
* -0.000000*

However, when using 48 processors, the net charge is 86950.00.

     682      Hy        7                 0.853347                    
 47.146653
     683      Hy        7                 0.892861                    
 47.107139
     686      Hy        7                 0.891219                    
 47.108781
     687      Hy        7                 0.853434                    
 47.146566
     688      Hy        7                 0.830966                    
 47.169034
 # Total charge                        1850.000000                 
* 86950.000000*

I observed similar behavior when using the example 
\cp2k\tests\SE\regtest-3-3\wfn_ex1.inp.

Is this normal? I have attached both the output and input files.

Thank you for your time.

Best regards,
Abdullah
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