QMMM MD crashed

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yeguang fang

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Nov 23, 2021, 8:39:51 PM11/23/21
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      Dear CP2K developers, I have a problem with QM/MM molecular dynamics. 

I tried to use the QM/MM method to simulate a chemical reaction, which was spontaneous at the QM(XTB)/MM level and produced the product in the first few hundred steps of the dynamics, but soon the QM region would explode and the task would stop. I tried some other parameters, such as PBE0 functional, larger QM region box size, Metadynamics, QM areas will explode within 1 ps, which has bothered me for a long time. Is this caused by my input file parameters? Thank you in advance!

Best regards,
yeguang
input.zip
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