[CP2K-user] [CP2K:15589] Stuck when using BFGS

[fa...@gmail.com]

Hi

If you compile cp2k yourself you can modify the code to force BFGS to 
select SCALAPACK and still use ELPA for everything else. In 
src/motion/bfgs_optimizer.F replace every occurence of "choose_eigv_solver" 
with "cp_fm_syevd".
If you are in the cp2k root directory simply run

sed -i.bak src/motion/bfgs_optimizer.F 's/choose_eigv_solver/cp_fm_syevd/g'

and recompile the code. This works for me but I have not extensively tested 
it. 

Cheers
Fabian

On Friday, 18 June 2021 at 12:45:44 UTC+2 ma... at gmail.com wrote:

>
> Hi Matt,
>
> Got it. Although I do like using ELPA because it is much faster. Thank you 
> very much. Wish ELPA would be more compitable with cp2k in the future 
> (figure crossed).
>
> Regards,
> Hongyang
> 在2021年6月18日星期五 UTC+10 下午6:58:54<Matthias Krack> 写道：
>
>> Hi
>>
>>  
>>
>> It seems that is an issue rather related to ELPA than to BFGS. 
>> specifically, because BFGS involves a diagonalization of the Hessian 
>> whereas LBFGS does not. When BFGS works with ScaLAPACK, the problem stems 
>> most likely from ELPA. There have been issues observed with CP2K/ELPA, 
>> recently. So, just use ScaLAPACK, since the advantage of using ELPA instead 
>> of ScaLAPACK is most likely minor for your case.
>>
>>  
>>
>> M.
>>
>>  
>>
>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
>> ma... at gmail.com
>> *Gesendet:* Freitag, 18. Juni 2021 02:44
>> *An:* cp2k <c... at googlegroups.com>
>> *Betreff:* [CP2K:15589] Stuck when using BFGS
>>
>>  
>>
>> Hi,
>>
>>  
>>
>> I'm a new user of cp2k v8.2. When I do GEO_OPT using BFGS, it has been 
>> stuck many times in the step "OPTIMIZATION STEP: 1" as shown below without 
>> showing any errors. If I don't kill the job manually, the job will just 
>> keep running without printing any new results. This does not occurs when 
>> using SCALAPACK instead of ELPA or using LBFGS/CG instead of BFGS. I'm 
>> wondering is there any way to solve this BFGS issue? Thanks.
>>
>>  
>>
>>
>> ---------------------------------------------------------------------------------------------
>>
>> [image: 微信截图_20210618103738.png]
>>
>>
>> -----------------------------------------------------------------------------------------------
>>
>>  
>>
>> Regards,
>>
>> Hongyang
>>
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>>
>
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