[CP2K-user] [CP2K:16345] Re: CELL_OPT was suspended?

[ma455...@gmail.com]

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--------------------------*
>>>
>>

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