[CP2K-user] [CP2K:20805] Query regarding QM/MM calculation

[Tamal Das]

Hello CP2K users,
I am trying to do QM/MM dynamics with a substrate-bound protein system and 
for that I have initially equilibrated my system using MD. After that, I am 
trying to set up a QM/MM simulation. However, my job immediately crashed 
with *CPASSERT failed (*a routine calling stack in *qmmm_env_create)*. 
I can't find the mistake in the input file except my guess regarding the 
issue with the *LINK section* is that I made a partition between QM and MM 
parts. I have attached my input and output files for your reference. Please 
give me any suggestions to solve this issue.


Best Regards,
Tamal

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