[CP2K-user] [CP2K:22042] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

thank you very much

在2026年1月9日星期五 UTC+8 04:05:46<Frederick Stein> 写道：

> 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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