[CP2K-user] [CP2K:19513] Restart vibrational analysis cp2k

[Marcella Iannuzzi]

Dear Lorenzo, 

Only when using the MODE_SELECTIVE  approach it is possible to restart 
vibrational analysis.

Regards
Marcella

On Wednesday, November 15, 2023 at 4:54:02 PM UTC+1 Krack Matthias wrote:

> Dear Lorenzo
>
>  
>
> It is not possible to restart a vibrational analysis run with the current 
> version of CP2K. You can only increase the level of parallelism by 
> calculating more replica concurrently by providing a larger multiple of 
> NPROC_REP as the total number of CPU cores for the batch run.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> lorenzo briccolani <lore.br... at gmail.com>
> *Date: *Wednesday, 15 November 2023 at 15:41
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19507] Restart vibrational analysis cp2k
>
> Dear all, 
>
>  
>
> I'd like to compute the vibrational modes of an organic molecule that has 
> been adsorbed on a metal surface. The count works appropriately with the 
> isolated molecule, but when I include the surface, I am unable to complete 
> the vibrational study due to the time limit of 24 hours. Is it possible to 
> restart the calculation, especially the frequencies? I've attached my 
> input. Thank you for your assistance.
>
>  
>
> Best 
>
>  
>
> Lorenzo Briccolani
>
>  
>
>  
>
> ##################################
>
> &GLOBAL 
>  PROJECT freq_single 
>  RUN_TYPE vibrational_analysis  
> &END GLOBAL 
>
> &FORCE_EVAL 
>  METHOD Quickstep 
>  &DFT  
>    CHARGE 0 
>    LSD 
>    MULTIPLICITY 2 
>    BASIS_SET_FILE_NAME BASIS_MOLOPT 
>    POTENTIAL_FILE_NAME POTENTIAL 
>     
>    &PRINT 
>     &MOMENTS 
>     &END 
>    &END 
>
>    &QS 
>    EPS_DEFAULT 1.0E-10          
>    EXTRAPOLATION ASPC    
>    EXTRAPOLATION_ORDER 3 
>    &END QS 
>
>   &XC 
>      &XC_FUNCTIONAL PBE 
>      &END XC_FUNCTIONAL 
>    &vdW_POTENTIAL 
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL 
>         &PAIR_POTENTIAL 
>            TYPE DFTD3 
>            PARAMETER_FILE_NAME dftd3.dat 
>            REFERENCE_FUNCTIONAL PBE  
>            &PRINT_DFTD MEDIUM 
>            &END 
>         &END PAIR_POTENTIAL 
>     &END vdW_POTENTIAL 
>
>    &END XC 
>  
>   &POISSON 
>     PERIODIC XYZ  
>     POISSON_SOLVER PERIODIC 
>       &EWALD 
>        EWALD_TYPE SPME 
>        ALPHA 1  
>        GMAX  25  
>        O_SPLINE 6  
>      &END EWALD 
>    &END POISSON
>    &MGRID 
>      NGRIDS 5 
>      CUTOFF 600 
>      REL_CUTOFF 150 
>     &END MGRID 
>     
>     &SCF 
>        MAX_SCF 800 
>        EPS_SCF 1.0E-7 
>        SCF_GUESS atomic    
>       
>      &OT 
>        PRECONDITIONER FULL_ALL 
>        MINIMIZER CG 
>        ENERGY_GAP 0.01 
>      &END OT 
>
>       
>      &OUTER_SCF 
>        MAX_SCF 50 
>        EPS_SCF 1.0E-07 
>      &END OUTER_SCF 
>    
>     &END SCF      
> &END DFT
>
> SUBSYS
> ******
>
> END_SUBSYS
>
> &VIBRATIONAL_ANALYSIS 
> # FULLY_PERIODIC 
> INTENSITIES 
> NPROC_REP 16  
> &END 
>
>  
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/34c1fadc-93c1-4ca3-b714-ebfa92d5bfc6n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/34c1fadc-93c1-4ca3-b714-ebfa92d5bfc6n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/761ce9b2-9f81-4116-a075-285475284f40n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231116/c95386be/attachment.htm>