AIMD_CPASSERT Failed_Thermostat Utils F:1910
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wei cao
May 10, 2023, 3:40:45 AM5/10/23
to cp2k
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!
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
wei cao
May 10, 2023, 4:04:08 AM5/10/23
to cp...@googlegroups.com
Here are the input and output files.
wei cao <no1w...@gmail.com> 于2023年5月10日周三 15:40写道：
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