[CP2K-user] [CP2K:22030] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

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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