Problems of shell model and optimization

[zuohen... at gmail.com]

Dear friends,

I have a problem when I use core-shell model with bond potential to do 
cell(geometry) optimization at the same time. I choose classical force 
field. In FORCE_EVAL / MM / FORCEFIELD, I set some buckingham potential and 
morse potential bond and hamonic bend parameters.

When I only use bond potential and optimization without core-shell model, 
or only use core-shell model and bond potential to do MD simulations, all 
of them are OK. When I use the three modules at the same time, the 
computation will interrupt after some steps, though the CPU is still 
occupied and don't have any error or warning in output files.

The following table is more clear. The input files are given as three 
attach files.

I want to use core-shell model with classical force field to do energy 
minimization. I don't know how to fix this problem even though I have study 
FORCE_EVAL / MM / FORCEFIELD section in CP2K 4.1 manual. I am confused 
understand why the MD simulation is OK with shell model but optimization is 
not OK.

I hope to receive your reply. Thank you very much.

Best regards,

<https://lh3.googleusercontent.com/-ja4OPffuI4k/WjKBVb6x4_I/AAAAAAAAAAY/KC0FJV43HEkQqcd0vBdzYIc8ue8H4bQgACLcBGAs/s1600/%25E5%25BE%25AE%25E4%25BF%25A1%25E5%259B%25BE%25E7%2589%2587_20171214214846.png>
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