[CP2K-user] [CP2K:22045] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

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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