[CP2K-user] [CP2K:20097] Re: Optimization output file stops updating

[Matt Watkins]

Can't say without more information. I have sometimes seen geo/cell opt hang 
in the diagonalisation step using ELPA library.
You could maybe try PREFERRED_DIAG_LIBRARY SCALAPACK
Matt
On Tuesday 2 April 2024 at 06:22:19 UTC+1 李海恩 wrote:

> Is your problem solved?
> My output file keeps getting stuck at the beginning of the first opt step
>
> 在2024年3月6日星期三 UTC+8 15:08:30<Suqi YANG> 写道：
>
>> Dear CP2K Community,
>> I was running cell+structure optimization of a polymer primitive cell, which 
>> was downloaded from the ccdc official website, using the latest version of 
>> 2024 CP2K (running by cp2k.popt) with level PBEsol/DZVP-MOLOPT-SR-GTH, and 
>> the K point was set to 3,3,2. This task stuck each time before the 5th step 
>> SCF and the output file was no longer updated, but the program was still 
>> running (checked by linux command line "top"). This did not happen when 
>> submitting other tasks. I wonder why? 
>> The input and output files are in attachment.
>> Many thanks in advance.
>> Best
>> Suqi
>>
>>

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