[CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization
Torstein Fjermestad
tfjer... at gmail.com
Fri Jan 10 18:25:20 UTC 2020
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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