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

[Torstein Fjermestad]

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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