[CP2K-user] [CP2K:22044] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

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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