[CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference

Travis polla... at gmail.com
Fri May 14 06:35:58 UTC 2021
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Hi,

Are you sure your MPI / OpenMP settings will work (1 MPI process + 6 OMP 
threads + NPROC_REP 16)? Try running in serial with OMP_NUM_THREADS = 1 and 
NPROC_REP 1 and see if the calculation begins like normal. I'm not sure how 
NPROC_REP handles OMP threads, but with OMP_NUM_THREADS = 1, NPROC_REP 
divides into the total number of MPI processes and breaks NEB and 
vibrational spectra into that many chunks. So if you had 16 MPI processes 
(e.g., mpiexec -np 16) and set NPROC_REP to 4, you would break the 
vibrational spectrum calculation into 4 chunks each using 4 MPI processes 
per vibrational mode. I *think* if you combine that with OpenMP, say 
OMP_NUM_THREADS = 4, then you would only have 4 MPI processes and NPROC_REP 
4 would just give you 1 chunk.

-T

On Friday, May 14, 2021 at 12:15:02 AM UTC-4 sum... at gmail.com wrote:

> Hii,
>
> Now I have done cell_opt for my 2x2x2 lattice system. I prepared an argon 
> lattice. There will be 32 argon atoms on my lattice. Now I replace one 
> argon atom with a CO molecule (Carbon dioxide).  I again do the cell_opt 
> for this system.
>
> After optimization I want to do vibrational analysis for this system. My 
> calculation stopped when SCF started.  I don't know what I am doing wrong. 
> Can you please suggest something?
>
> The error message is:
>
> SCF PARAMETERS         Density guess:                                   
> RESTART
>                         
> --------------------------------------------------------
>                         max_scf:                                           
>   100
>                         max_scf_history:                                   
>     0
>                         max_diis:                                         
>      4
>                         
> --------------------------------------------------------
>                         eps_scf:                                       
>  1.00E-06
>                         eps_scf_history:                               
>  0.00E+00
>                         eps_diis:                                       
> 1.00E-01
>                         eps_eigval:                                     
> 1.00E-05
>                         
> --------------------------------------------------------
>                         level_shift [a.u.]:                               
>   0.00
>                         
> --------------------------------------------------------
>                         Mixing method:                           
> DIRECT_P_MIXING
>                         
> --------------------------------------------------------
>                         Outer loop SCF in use
>                         No variables optimised in outer loop
>                         eps_scf                                         
> 1.00E-06
>                         max_scf                                           
>     15
>                         No outer loop optimization
>                         step_size                                       
> 5.00E-01
> "ar31-co.out" 120L, 8381C                                                  
>           
>
>
> Here I attached my input and out files.
>
>
> On Fri, May 14, 2021 at 9:36 AM sumit agrawal <sum... at gmail.com> 
> wrote:
>
>> Thanks Matthias for the information. 
>>
>> On Thu, May 13, 2021 at 3:03 PM Krack Matthias (PSI) <mat... at psi.ch> 
>> wrote:
>>
>>> Hi Sumit
>>>
>>>  
>>>
>>> CELL_OPT includes GEO_OPT. It is up to you if you want to relax the cell 
>>> of your surface or bulk system in addition to all atomic positions.
>>>
>>>  
>>>
>>> M.
>>>
>>>  
>>>
>>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *sumit 
>>> agrawal
>>> *Gesendet:* Donnerstag, 13. Mai 2021 11:11
>>> *An:* c... at googlegroups.com
>>> *Betreff:* Re: [CP2K:15352] GEO_OPT and CELL_OPT difference
>>>
>>>  
>>>
>>> Thanks Matthias,
>>>
>>>  
>>>
>>> One more query: If i want to calculate binding energy for "A molecule 
>>> inside the crystal lattice and a molecule on the crystal surface". Then I 
>>> need to do both the operation (CELL_OPT first then GEO_OPT) or only 
>>> GEO_OPT/CELL_OPT is enough?
>>>
>>>  
>>>
>>> Please let me know.
>>>
>>>  
>>>
>>> THanks ,
>>>
>>> Sumit
>>>
>>>  
>>>
>>> On Thu, May 13, 2021 at 2:30 PM Krack Matthias (PSI) <mat... at psi.ch> 
>>> wrote:
>>>
>>> Yes. GEO_OPT relaxes only the atomic positions while the cell parameters 
>>> are kept fixed. CELL_OPT relaxes both concurrently.
>>>
>>>  
>>>
>>> M.
>>>
>>>  
>>>
>>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *sumit 
>>> agrawal
>>> *Gesendet:* Donnerstag, 13. Mai 2021 10:05
>>> *An:* c... at googlegroups.com
>>> *Betreff:* [CP2K:15350] GEO_OPT and CELL_OPT difference
>>>
>>>  
>>>
>>> Hi everyone,
>>>
>>>  
>>>
>>> What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since 
>>> both are doing optimization. 
>>>
>>>  
>>>
>>> Can we do GEO_OPT for crystal lattice ?
>>>
>>>  
>>>
>>>  
>>>
>>> Thanks,
>>>
>>> Sumit
>>>
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>>
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