[CP2K-user] [CP2K:22043] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

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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