[CP2K-user] [CP2K:22034] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

compiled toolchain using `--with-cmake=system --with-gcc=install 
--with-openmpi=install --with-sirius=no`. The host OS is Rocky Linux 8.10. 

在2026年1月7日星期三 UTC+8 09:46:21<yis... at 163.com> 写道：

> 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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