[CP2K-user] [CP2K:22036] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

Thank you, I will try to reproduce it.

yis... at 163.com schrieb am Mittwoch, 7. Januar 2026 um 03:54:00 UTC+1:

> 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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