[CP2K-user] [CP2K:16346] Re: CELL_OPT was suspended?

[Yanyan Zhang]

Hi Hongyang

Thank you. Your experience is very useful.

Best,
 Yanyan

在2021年12月7日星期二 UTC+8 16:19:51<ma455... at gmail.com> 写道：

> Hi Yanyan,
>
> I think there have been some compatability issues between CP2K and ELPA 
> for a while. It's not your installation problem.
> However, ELPA is usually faster than SL. So I suggest you try using ELPA 
> at first. And based on my experience, ELPA works well for ENERGY and 
> GEO_OPT. It usually has this issue in CELL_OPT.
>
> Best,
> Hongyang
>
> 在2021年12月7日星期二 UTC+11 19:00:17<yanya... at gmail.com> 写道：
>
>> Hi Hongyang
>>
>> Thank you very much.
>> You are right, it works. So does the ELPA library have some wrong? Shall 
>> I reinstall the ELPA library?
>>
>> Best,
>> Yanyan
>>
>> 在2021年12月7日星期二 UTC+8 14:06:05<ma455... at gmail.com> 写道：
>>
>>> Hi 
>>>
>>> I guess it is caused by the ELPA library. You can try adding "
>>> PREFERRED_DIAG_LIBRARY 
>>> <https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY> SL" 
>>> in the global section.
>>>
>>> Best,
>>> Hongyang
>>> 在2021年12月7日星期二 UTC+11 13:52:31<yanya... at gmail.com> 写道：
>>>
>>>> Dear All
>>>>
>>>> I would like to do CELL_OPT for testing Iridium element. But the 
>>>> optimization lasted only one step. Then CELL_OPT seemed to have been 
>>>> suspended. Could anybody help me check the problem?
>>>>
>>>> The input and output files are attached.
>>>> The output file's last few lines:
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> * Convergence check : Max. step size = 0.0054386256 Conv. limit for 
>>>> step size = 0.0030000000 Convergence in step size = NO RMS step size = 
>>>> 0.0022203093 Conv. limit for RMS step = 0.0015000000 Convergence in RMS 
>>>> step = NO Max. gradient = 0.0039399858 Conv. limit for gradients = 
>>>> 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0016084922 Conv. 
>>>> limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure 
>>>> Deviation [bar] = -22059.3272696081 Pressure Tolerance [bar] = 
>>>> 100.0000000000 Conv. for PRESSURE = 
>>>> NO-----------------------------------------------------------------------------OPTIMIZATION 
>>>> STEP: 2--------------------------*
>>>>
>>>

-- 
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 on the web visit https://groups.google.com/d/msgid/cp2k/c95dcabf-6ab9-4ae2-86fd-ef4632f1de5fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211207/3bd0dec0/attachment.htm>