[CP2K-user] Some bugs existing in CP2K 2.6.2 to generate the conectivity file (***.psf)?

[ning.z... at gmail.com]

Hi everyone,
I am simulating the dynamics about the CaF-61H2O system using FIST method.
I have attempted to generate the connectivity file (***.psf) by the CP2K.  
I can successfully run the test input file (see the h2o-32-g3x3-mult.inp in 
tests). However, it seems to have some bugs (see attachment) in the CP2K 
when I modified the coordination values according to my case (other 
parameters is same as those in h2o-32-g3x3-mult.inp). Anybody have some 
experiences about this?
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