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

[wei cao]

Here are the input and output files.


wei cao <no1weicao at gmail.com> 于2023年5月10日周三 15:40写道：

> 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
> reporting.
> 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!
>
> Best
> Wei
> [image: Error_CPASSERTFailed_Thermostat1910.png]
>
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