[CP2K-user] [CP2K:22033] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

Regarding this issue, I've provided feedback to the administrators of the 
supercomputing center. The SCC admin has now shown me this diagram—I'm not 
sure if it fully addresses your question.[image: 
微信图片_20260107093904_62_790.png]
在2026年1月7日星期三 UTC+8 00:15:53<Frederick Stein> 写道：

> 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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