[CP2K-user] [CP2K:18792] AIMD_CPASSERT Failed_Thermostat Utils F:1910

wei cao no1weicao at gmail.com
Wed May 10 07:40:45 UTC 2023

Hello everyone!
When I used CP2K for AIMD task simulation, I encountered the following 
error report (the attached picture is the error report in the abnormally 
terminated cp2k.out file).
CPASSERT seems to be a large category of error reporting reasons. I may 
need to pay more attention to this thermostat_utils. F: 1910 error 
I also found that this error is usually accompanied by the above "DFT+U 
energy contribution is negative possibly due to unphysical Mulliken 
charges" prompt.
So far, I'm not quite sure what's going wrong.
Here are some features of this error:
First, this error will be displayed after AIMD runs for a period of time 
(about a few ps), and the task will stop.
Second, in the case of the same input file, some (note not all) AIMD tasks 
in the gas phase will report this error. But in the explicit solvent model 
(a vacuum filled with water molecules), this problem rarely arises.
In addition, I tested MULLIKEN and MULLIKEN_CHARGE in PLUS_U_METHOD, and 
both will report this error. And the system temperature in MULLIKEN_CHARGE 
will soar to a meaningless large value, and then the task will be 
terminated immediately.
The following are the task input and output files I tested.
If anyone has a solution to this problem, please let me know, thank you 
very much.
When I have a new understanding of this issue, I will continue to update it 
under this post.
I wish CP2K players all the best in scientific research! Good day!

[image: Error_CPASSERTFailed_Thermostat1910.png]

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