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

[Krack Matthias (PSI)]

Hi Torstein

Why do you have an atomic kind for each atom? Do you have any specific reason for that choice? You have 289 atoms and 289 atomic kinds, but 3 kinds (H, O, Si) would do. Try to remove the numbers from the element labels in COORD section. “compute_atomic_kind” is called to calculate the interaction radii for Gaussian functions of each atomic kind. This is most likely the reason for the timings.
BTW, I wouldn’t use CP2Ks .restart files as input files.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Torstein Fjermestad
Sent: Freitag, 10. Januar 2020 17:53
To: cp2k <cp... at googlegroups.com>
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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