[CP2K-user] [CP2K:19684] The QM/MM method does not seem to work with pure water droplets

yeguang fang bnuyeguangfang at gmail.com
Sat Dec 30 10:02:33 UTC 2023



Dear CP2K developers,

I have been attempting to run a pure water box using the QM/MM method in 
CP2K. However, I have encountered a peculiar issue where the job terminates 
without any error messages. The log file only prints some CP2K installation 
and version information, and then abruptly stops.

I have previously tried QM/MM simulations with more complex systems in CP2K 
and never encountered such a situation. The input seems to be correct, and 
I have also tried different installation versions, all with the same 
result. Could you please provide insights into what might be causing this 
issue?

Thank you.

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