[CP2K-user] [CP2K:22031] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

Ok, serife-less fonts are not a good choice here... Please try `module list` 
after you have loaded all modules to run CP2K.

yis... at 163.com schrieb am Dienstag, 6. Januar 2026 um 16:37:15 UTC+1:

> Enter "module ls" in the command window, and its output is shown in the 
> following figure.
>
> [image: module Is.png]
> 在2026年1月6日星期二 UTC+8 22:18:39<Frederick Stein> 写道：
>
>> If you use the module system, can you provide the result of `module ls` 
>> (or similar command to display the currently loaded modules). It would be 
>> great to have some more information on how CP2K was built. The behavior you 
>> observed appears as a bug in the code or the compiler/libraries.
>> yis... at 163.com schrieb am Dienstag, 6. Januar 2026 um 14:59:43 UTC+1:
>>
>>> I am using a supercomputer provided by a commercial supercomputing 
>>> center. The CP2K software I am using was compiled by the center's staff. Is 
>>> there anything I can help with?
>>>
>>> 在2026年1月5日星期一 UTC+8 17:56:03<Frederick Stein> 写道：
>>>
>>>> Hi,
>>>> This could be a bug. Did you compile CP2K yourself? If yes, with which 
>>>> compiler?
>>>> Best,
>>>> Frederick
>>>>
>>>> yis... at 163.com schrieb am Dienstag, 30. Dezember 2025 um 17:43:29 
>>>> UTC+1:
>>>>
>>>>> Dear CP2K developers,
>>>>>
>>>>> I would like to report a potential issue regarding the keyword 
>>>>> EPS_DEFAULT. During my tests, I found that its value affects the 
>>>>> calculation in the following way:
>>>>>
>>>>>    - 
>>>>>    
>>>>>    With EPS_DEFAULT = 1.0E-12, the program fails with a “CPASSERT 
>>>>>    failed” error.
>>>>>    - 
>>>>>    
>>>>>    With EPS_DEFAULT = 1.0E-11 or 1.0E-13, the calculation proceeds 
>>>>>    normally into the iteration process.
>>>>>    
>>>>> I have attached the input and output files for each test case. The 
>>>>> naming convention is as follows:
>>>>>
>>>>>    - 
>>>>>    
>>>>>    1.0E-12_*: corresponds to EPS_DEFAULT = 1.0E-12
>>>>>    - 
>>>>>    
>>>>>    1.0E-11_*: corresponds to EPS_DEFAULT = 1.0E-11
>>>>>    - 
>>>>>    
>>>>>    1.0E-13_*: corresponds to EPS_DEFAULT = 1.0E-13
>>>>>    
>>>>> Thank you for your attention and for all your work on CP2K. I look 
>>>>> forward to your feedback.
>>>>>
>>>>

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