[CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization

[Torstein Fjermestad]

Dear Matthias and Tiziano,

thanks for your reply, and please find attached the cif file of the 
structure, the cp2k output file, and the restart file. 
The atom-centered basis set is DZVP-MOLOPT-SR-GTH for all atoms, and the 
plane wave cut-off is 360 Ry. 
Please tell me if you need any further information. 

Thanks for your help. 
Regards,
Torstein




onsdag 8. januar 2020 17.59.54 UTC+1 skrev Torstein Fjermestad følgende:
>
> Dear all, 
>
> In a geometry optimization, the subroutine "compute_max_radius" is taking 
> about 1/4 of the total time (see the first lines of the timing information 
> below. "compute_max_radius" is shown in bold). 
>
> What is "compute_max_radius" doing?
> Is it normal that it takes that long time?
> Is there anything one can do to reduce the time it takes?
>
> Thanks in advance for your help.
>
> Regards,
> Torstein Fjermestad
>
>
>   SUBROUTINE                       CALLS   ASD           SELF TIME TOTAL 
> TIME 
>
>                            
>     MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM 
>
>  CP2K                     
>            1  1.0    0.560    0.562  880.431  880.44 
>
>  cp_geo_opt               
>            1  2.0    0.060    0.060  632.220  632.22 
>
>  geoopt_bfgs               
>           1  3.0    0.174    0.180  632.160  632.16 
>
>  cp_eval_at               
>           35  4.0    0.036    0.078  627.687  627.71 
>
>  qs_forces                 
>          34  5.0    0.113    0.118  614.752  614.76 
>
>  qs_energies               
>          35  6.0    0.012    0.015  565.518  565.55 
>
>  scf_env_do_scf           
>           35  7.0    0.002    0.005  381.893  381.90 
>
>  scf_env_do_scf_inner_loop 
>         164  8.0    0.028    0.032  260.120  261.02 
>
>  qs_init_subsys           
>            1  2.0    0.406    0.408  245.615  245.62 
>
>  qs_env_setup             
>            1  3.0    0.043    0.043  244.914  244.92 
>
>  qs_env_rebuild_pw_env     
>          70  6.5    0.069    0.070  244.794  244.80 
>
>  pw_env_rebuild           
>            1  5.0    0.092    0.129  244.709  244.71 
>
>  *compute_max_radius       *
> *           1 * *6.0 * *232.268 * *244.451 * *232.268 * *244.45* 
>
>  rebuild_ks_matrix         
> 198  9.5    0.001    0.001  198.294  198.45 
>
>  qs_ks_build_kohn_sham_matrix
>        198 10.5    0.078    0.082  198.293  198.45 
>
>  qs_ks_update_qs_env       
> 199  9.0    0.002    0.002  159.038  159.18 
>
>  qs_energies_init_hamiltonians
> 35  7.0    0.033    0.034  151.114  151.13 
>
>  build_qs_neighbor_lists   
>          35  8.0    0.187    0.212  100.828  136.07 
>
>  init_scf_loop             
>          35  8.0    0.001    0.002  120.711  120.72 
>
>  pw_transfer                
>        4199 13.3    0.347    0.410   93.912   95.354 
>  
>
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