[CP2K-user] [CP2K:15567] stopping run without any error alert

[Tahere Kheshti]

Thanks a lot...Very helpful!

Best regards


On Mon 14 Jun 2021, 21:50 Nicholas Winner, <nwi... at berkeley.edu> wrote:

> (L)BFGS is a second order minimizer, as a result it doesn't have a step
> size and relies on approximating the local region of your minimization as a
> second order equation. This means that if you are close to the minimum, it
> can be very fast at finding your minimum. It also means that the further
> the you are from the minimum, the more it will "jump around" in an attempt
> to fit a 2nd order equation where it shouldn't be. LBFGS is a limited
> memory variant of BFGS, which you can use when you want the speed of BFGS
> for very large systems (usually around ~1000 atoms is a good guess for when
> to use LBFGS). Because BFGS is faster, its often a good idea to use if your
> initial guess is at least reasonable. If its not, then CG will be much more
> stable.
>
> On Monday, June 14, 2021 at 9:23:53 AM UTC-7 tah... at gmail.com wrote:
>
>> Dear  Nicholas
>>
>> Thank you for your helping!
>>
>> I will add this subsection to the CG section!
>> OPTIMIZER CG
>>     &CG
>>       MAX_STEEP_STEPS  0
>>       RESTART_LIMIT 9.0E-01
>>       &LINE-SEARCH
>>       TYPE 2PNT
>>       & END LINE-SEARCH
>>     &END CG
>> Is this true????
>> Do you think it is possible to use other minimizers such as BFGS, LBFGS
>> instead of the CG Minimizer? Which one of them is better?
>> How many maximum numbers of SCF iteration to be selected for inner and
>> outer SCF? I had previously set these numbers to 30 and 10, subsequently.
>>
>> Thanks a lot
>>
>>
>> On Sun, Jun 13, 2021 at 10:06 PM Nicholas Winner <n... at berkeley.edu>
>> wrote:
>>
>>> Your SCF procedure is near as fast as it can go without using very
>>> imprecise settings. You CELL_OPT, however, is slowing your calc down a lot.
>>> You have selected the CG optimizer, but you have not set the line_search
>>> type. For reasons I cannot fathom the *gold* line search is the default
>>> setting, which is an extremely expensive line search. Change the CG line
>>> search from TYPE GOLD to TYPE 2PNT and the number of optimization steps
>>> should decrease considerably. If you need more speed after that, you simply
>>> need more hardware in my opinion. 8 cores is not very much for this size of
>>> a system.
>>>
>>> On Sunday, June 13, 2021 at 4:43:59 AM UTC-7 tah... at gmail.com wrote:
>>>
>>>> Dear Matthias
>>>> Thanks for your reply. You helped me a lot. I will run my calculations
>>>> based on what you said. I hope it works and the result is good.
>>>>
>>>> Sorry! I have got another question. How can I speed up my calculations? Very
>>>> slow!.... Is there any keyword to reduce the computational cost?
>>>>
>>>> Thank you in advanced
>>>>
>>>> On Sun, Jun 13, 2021 at 1:34 PM Krack Matthias (PSI) <mat... at psi.ch>
>>>> wrote:
>>>>
>>>>> Hi
>>>>>
>>>>>
>>>>>
>>>>> Try to use only DZVP-SR-MOLOPT basis sets first and decrease
>>>>> EPS_DEFAULT to 1.0E-12 or less.
>>>>>
>>>>>
>>>>>
>>>>> M.
>>>>>
>>>>>
>>>>>
>>>>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag
>>>>> von *Tahere Kheshti
>>>>> *Gesendet:* Samstag, 12. Juni 2021 20:35
>>>>> *An:* c... at googlegroups.com
>>>>> *Betreff:* [CP2K:15555] stopping run without any error alert
>>>>>
>>>>>
>>>>>
>>>>> Dear cp2k users
>>>>>
>>>>>
>>>>>
>>>>> I am a new user for cp2k and trying to run DFT  calculations on
>>>>> perovskite materials.
>>>>>
>>>>> I have started from the single crystal x-ray structure include H, C,
>>>>> N, Cl, Br, F, and In atoms. There are 114 atoms in my unit cell!
>>>>>
>>>>> I want to optimize this structure using the* PBE XC functional* by *cell
>>>>> opt run type*. The DZVP-MOLOPT basis sets were used to describe
>>>>> non-metallic atoms and TZVP-SR-MOLOPT for In.
>>>>>
>>>>> After 10 days, *my running was stopped without any error alert! *I
>>>>> don't know what the problem is?*!*
>>>>>
>>>>> *It should be mentioned that the memory of my computer cluster is 16
>>>>> GB with 8 cores! I am running cp2k v.6.1. in parallel 16 cores!*
>>>>>
>>>>>
>>>>>
>>>>> *C*ould you please help me to fix it!
>>>>>
>>>>> IThe input and output files were attached.
>>>>>
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>>>>> .
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