[CP2K-user] [CP2K:22026] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

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.
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/d8548bc1-a26b-42a0-813e-42bb38f23dd6n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260106/c4ea18e0/attachment.htm>