[CP2K-user] [CP2K:22061] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

Thank you
在2026年1月23日星期五 UTC+8 22:35:57<Frederick Stein> 写道：

> Hi,
> I found the culprit and will merge a bugfix today. It indeed seems to be a 
> corner case of the Fortran standard/GCC compiler implementation.
> Best,
> Frederick
>
> Frederick Stein schrieb am Montag, 12. Januar 2026 um 16:17:32 UTC+1:
>
>> I have opened an issue on Github.
>>
>> yis... at 163.com schrieb am Montag, 12. Januar 2026 um 15:57:30 UTC+1:
>>
>>> Thank you for your outstanding work. I was able to run CP2K smoothly 
>>> with EPS_DEFAULT = 1.0E-13 as well. I'm reporting this bug in the hope that 
>>> CP2K will become even more user-friendly.
>>>
>>> 在2026年1月12日星期一 UTC+8 17:52:29<Frederick Stein> 写道：
>>>
>>>> I can reproduce it with the same number of MPI ranks but a lower number 
>>>> resolves it. I guess you hit a rare corner case of the implementation. I 
>>>> still do not understand why it happens.
>>>>
>>>> yis... at 163.com schrieb am Samstag, 10. Januar 2026 um 12:12:55 UTC+1:
>>>>
>>>>> 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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