[CP2K-user] [CP2K:12742] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization
Krack Matthias (PSI)
matthi... at psi.ch
Fri Jan 10 08:37:15 UTC 2020
Hi Torstein
That’s indeed surprising. I never saw compute_max_radius coming up in the timing statistics. You will have to provide the case causing that behavior in case you expect a feedback from this forum.
Matthias
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Torstein Fjermestad
Sent: Mittwoch, 8. Januar 2020 18:00
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12742] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization
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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