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

[Torstein Fjermestad]

Dear Juerg, 

Thanks a lot for your help. I removed the numbers in the atom labels, and 
the total time of the calculation went down from 880.44s to 483.034s. 

Dear Matthias, 

There is no specific reason for having an atomic kind for each atom. I 
generated the cif file with an ASE script, and the numbers were added to 
the atom lables. Now that I am aware of the issue, I will delete the 
numbers from the atom label before I use the cif file in a calculation. 
My input files contain a lot of if clauses and @include statements. I 
posted the .restart file because I thought that it might be easier to 
understand what keywords I had used. Now I realize that it might have 
caused unnecessary confusion. 

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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