[CP2K-user] [CP2K:22039] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

I can reproduce it. I will investigate it further.

Frederick Stein schrieb am Mittwoch, 7. Januar 2026 um 10:34:37 UTC+1:

> 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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