[CP2K-user] [CP2K:16298] QMMM MD crashed

[yeguang fang]

      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

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