[CP2K-user] [CP2K:12742] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization

[Tiziano Müller]

Hi Torstein,

as Matthias pointed out, we would have to know more about your use case 
(used basis set in particular) to be able to help.

You might also want to try https://github.com/cp2k/cp2k/pull/444 if 
that's not possible for some reason (simply add `.patch` to the URL to 
get a patch file you can then apply).

Best regards,
Tiziano

On 08.01.20 17:59, Torstein Fjermestad wrote:
> 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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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch