[CP2K-user] [CP2K:12757] Re: subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization

[hut... at chem.uzh.ch]

Hi

the problem is related to the CIF file or reading the CIF file.
It defines atoms as O1, O2, ... and CP2K generates a different atomic kind
for all atoms. This then needs 289 basis set initializations (instead of 4).

You can either delete the numbers after the atomic symbol in your CIF file,
or switch to CP2K 7.1 where this has been solved by using a smarter parsing
of the CIF file.
In both cases the time for compute_max_radius should be rediced by a factor 50.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Torstein Fjermestad" 
Sent by: cp... at googlegroups.com
Date: 01/10/2020 05:52PM
Subject: [CP2K:12757] Re: subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization

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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[attachment "files-for-cp2k-forum.zip" removed by Jürg Hutter/at/UZH]