[CP2K-user] Segmentation fault when trying to print out dipole moment at center of atomic charges in ionic systems.

[Shao-Chun Lee]

Hi everyone:

I am recently trying to simulate polarizable ions with classical MD 
using CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / DIPOLE. I would like to 
see the evaluated dipole moment for each ion at each time step, so I used 
the commend below:

&PRINT
        &DIPOLE
            FILENAME dipole.txt
            REFERENCE COAC
            &EACH
                MD 1
            &END EACH
        &END DIPOLE
&END PRINT

However, I got segmentation fault when I ran the code. There was no error 
when I used "REFERENCE ZERO" so I think there must be something wrong using 
"COAC".

Therefore, my question is: How can I print out the induced dipole moment 
for each polarizable ion system at every time step?
Attachments are the input files.
I would appreciate any comment or suggestion.


Lee, Shao-Chun

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