[CP2K-user] [CP2K:22028] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

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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