[CP2K-user] [CP2K:20366] Re: FFTW Wisdom File Error
Santiago Movilla
santiago.movilla at irbbarcelona.org
Thu Jun 20 15:43:39 UTC 2024
Dear Frederick,
I would like to express my gratitude for all the assistance provided.
I have conducted two trials with FFTW3 and FFTSG, and I have attached the
timings report. It appears that FFTSG results in superior performance.
I have not yet tested with the wisdom file, as I have not yet generated it
for the estimate plan type.
Best,
Santiago Movilla
On Thursday, June 20, 2024 at 4:40:51 PM UTC+2 Frederick Stein wrote:
> I will push a bugfix. Now, I can get it running, if a wisdom file created
> from fftw-wisdom is used, but not if it was created during a CP2K run
> (better than nothing).
> Can you provide the timing report (last part of the output file) to check
> the performance of your setup?
>
> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 16:32:57 UTC+2:
>
>> Sure!, I did.
>>
>> Without this line the calculation works perfectly. It finishes without
>> error. The problem is when I want to read or write the wisdom file.
>>
>>
>> On Thursday, June 20, 2024 at 4:24:39 PM UTC+2 Frederick Stein wrote:
>>
>>> Can you try it without the line with FFTW_WISDOM_FILE_NAME?
>>>
>>> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 16:22:54 UTC+2:
>>>
>>>> Dear Frederick,
>>>> Thank you very much for the answers. Even using the default (ESTIMATE)
>>>> I still get the same errors. I have decided to attach the input of my
>>>> calculation in case you can find any other error that may be related or,
>>>> taking advantage of your expertise, if you can suggest any other kind of
>>>> change that may speed up the calculation time.
>>>> Best,
>>>> Santiago Movilla
>>>>
>>>>
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FFTW3(no wisdom file):
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.088 0.097 333.992 333.999
qs_mol_dyn_low 1 2.0 0.007 0.008 326.282 326.605
velocity_verlet 5 3.0 0.007 0.008 273.556 273.577
qs_forces 6 3.8 0.002 0.002 243.141 243.146
qs_energies 6 4.8 0.004 0.026 219.639 219.643
scf_env_do_scf 6 5.8 0.000 0.001 207.068 207.072
scf_env_do_scf_inner_loop 41 6.9 0.001 0.004 183.769 183.804
rebuild_ks_matrix 47 8.5 0.000 0.000 177.723 177.733
qs_ks_build_kohn_sham_matrix 47 9.5 0.006 0.007 177.722 177.732
qs_ks_update_qs_env 47 7.9 0.000 0.000 154.551 154.559
pw_transfer 724 11.4 0.034 0.108 108.397 109.884
fft_wrap_pw1pw2 694 12.6 0.005 0.006 108.363 109.854
fft_wrap_pw1pw2_160 294 13.3 15.863 16.103 94.762 96.806
pw_poisson_solve 53 9.9 3.807 3.880 89.037 89.039
fft3d_ps 694 14.6 31.849 33.858 76.367 77.657
qs_rho_update_rho_low 47 8.0 0.000 0.000 52.410 52.461
calculate_rho_elec 47 9.0 0.526 0.530 52.410 52.461
density_rs2pw 47 10.0 0.003 0.003 44.886 45.944
qmmm_forces 6 3.8 0.009 0.009 43.307 43.308
ps_wavelet_solve 47 11.5 34.998 37.086 41.047 41.167
qmmm_forces_with_gaussian 6 4.8 0.092 0.111 38.566 40.374
qmmm_el_coupling 6 3.8 0.000 0.000 35.216 36.900
qmmm_elec_with_gaussian 6 4.8 0.058 0.061 35.159 36.869
sum_up_and_integrate 47 10.5 0.001 0.001 36.360 36.497
integrate_v_rspace 47 11.5 0.002 0.002 35.732 35.955
pw_restrict_s3 24 5.8 13.147 14.345 32.643 34.454
potential_pw2rs 47 12.5 0.026 0.031 31.714 31.937
mp_alltoall_z22v 694 16.6 30.001 31.574 30.001 31.574
qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 26.721 28.412
pw_prolongate_s3 24 6.8 10.494 11.503 26.721 28.412
qs_vxc_create 47 10.5 0.001 0.001 27.066 27.199
xc_vxc_pw_create 47 11.5 1.089 1.180 27.065 27.198
pw_integral_ab 4498 7.4 18.142 19.163 25.650 26.425
x_to_yz 353 15.9 9.474 11.000 24.592 25.243
init_scf_loop 6 6.8 0.000 0.000 23.240 23.241
qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 23.180 23.182
yz_to_x 341 15.2 5.031 5.178 19.915 20.887
mp_alltoall_d54 47 12.5 3.608 19.880 3.608 19.880
pw_nn_compose_r 376 14.3 6.506 7.252 15.270 17.058
xc_rho_set_and_dset_create 47 12.5 3.569 3.920 14.322 16.442
mp_sum_d 1485 8.4 14.786 15.926 14.786 15.926
xc_pw_derive 282 13.5 0.001 0.001 11.756 13.534
mp_waitany 4480 13.3 11.629 12.873 11.629 12.873
mp_sendrecv_dm2 752 15.3 8.764 10.764 8.764 10.764
transfer_pw2rs 259 12.8 0.002 0.002 9.892 10.002
transfer_rs2pw 247 10.8 0.002 0.003 8.650 9.799
pw_zero 3996 7.7 8.933 9.478 8.933 9.478
xc_pw_divergence 47 12.5 0.001 0.001 6.993 9.122
fft_wrap_pw1pw2_40 94 14.2 0.539 0.616 8.657 8.971
mp_sum_dm3 36 5.8 7.892 8.473 7.892 8.473
pw_axpy 2626 7.8 7.723 8.263 7.723 8.263
qmmm_env_create 1 2.0 0.555 0.609 7.273 7.274
transfer_rs2pw_160 53 11.7 1.476 1.706 6.042 7.218
init_scf_run 6 5.8 0.001 0.015 7.105 7.105
scf_env_initial_rho_setup 6 6.8 0.000 0.000 7.104 7.105
transfer_pw2rs_160 53 13.9 2.166 2.559 6.608 6.989
cp2k_distribution_to_z_slices 47 11.5 3.088 3.154 6.474 6.678
pw_scatter_p 353 14.9 5.875 6.599 5.875 6.599
pw_gather_p 341 14.2 5.847 6.023 5.847 6.023
grid_collocate_task_list 47 10.0 4.484 5.967 4.484 5.967
qs_scf_new_mos 41 7.9 0.000 0.000 5.806 5.900
qs_scf_loop_do_ot 41 8.9 0.000 0.000 5.806 5.899
dbcsr_multiply_generic 708 12.6 0.021 0.048 5.679 5.867
fist_init 1 3.0 0.000 0.000 5.802 5.803
wfi_extrapolate 6 7.8 0.000 0.000 5.404 5.404
ot_scf_mini 41 9.9 0.001 0.001 5.127 5.178
fft_wrap_pw1pw2_10 306 13.7 0.056 0.058 4.939 5.165
xc_functional_eval 94 13.5 0.001 0.001 2.814 4.868
qmmm_calculate_energy 47 10.5 0.001 0.001 4.590 4.842
xc_pw_smooth 94 13.0 0.001 0.001 3.857 4.601
add_fine2coarse 24 6.8 4.222 4.567 4.222 4.567
mp_alltoall_d11v 947 13.2 3.236 4.463 3.236 4.463
fist_calc_energy_force 6 3.8 0.017 0.017 3.798 4.359
add_coarse2fine 24 7.8 4.112 4.190 4.112 4.190
rdparm_amber_8 2 6.5 2.632 2.652 3.624 3.660
qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.976 3.568
topology_control 1 4.0 0.001 0.008 3.027 3.488
ot_mini 41 10.9 0.000 0.000 3.463 3.475
grid_integrate_task_list 47 12.5 2.023 3.439 2.023 3.439
rs_gather_matrices 47 12.5 0.019 0.036 1.974 3.288
qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 2.595 3.200
qmmm_elec_with_gaussian_LR 6 7.8 2.595 3.200 2.595 3.200
mp_max_i 586 2.7 2.929 3.184 2.929 3.184
qs_energies_init_hamiltonians 6 5.8 0.000 0.000 3.083 3.083
qs_env_update_s_mstruct 6 6.8 0.000 0.000 2.952 2.975
pw_copy_to_array_c 341 14.2 2.563 2.818 2.563 2.818
force_field_control 1 4.0 0.000 0.000 2.733 2.789
xb88_lda_eval 47 14.5 1.792 2.772 1.792 2.772
qs_ot_get_derivative 41 11.9 0.000 0.000 2.689 2.737
calculate_rho_core 6 7.8 0.074 0.088 2.622 2.720
transfer_pw2rs_40 47 14.5 0.392 0.592 2.173 2.654
mp_sum_dm 940 4.8 1.914 2.555 1.914 2.555
multiply_cannon 708 13.6 0.069 0.249 2.175 2.455
list_control 6 4.8 0.011 0.011 1.880 2.387
mp_waitall_1 36771 16.7 1.898 2.336 1.898 2.336
transfer_rs2pw_40 47 12.0 0.386 0.616 2.220 2.252
qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 2.163 2.190
scf_post_calculation_gpw 6 5.8 0.000 0.000 2.176 2.176
write_available_results 6 6.8 0.000 0.000 2.176 2.176
write_mo_free_results 6 7.8 0.340 0.517 2.175 2.176
mp_max_d 6 5.2 1.615 2.119 1.615 2.119
lyp_lda_eval 47 14.5 1.021 2.095 1.021 2.095
make_m2s 1416 13.6 0.010 0.010 1.877 2.064
pw_to_cube 2 8.5 1.450 1.633 1.836 2.061
pw_poisson_rebuild 59 10.4 0.000 0.000 1.982 2.018
ps_wavelet_create 1 12.0 0.000 0.000 1.982 2.018
RS_z_slice_distribution 1 13.0 1.893 1.938 1.982 2.018
qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 1.893 1.916
qmmm_forces_with_gaussian_LR 6 7.8 1.893 1.916 1.893 1.916
read_force_field_amber 1 5.0 0.002 0.002 1.851 1.887
make_images 1416 14.6 0.060 0.147 1.741 1.873
connectivity_control 2 4.0 0.000 0.000 1.822 1.824
mp_alltoall_d45 48 12.5 1.711 1.822 1.711 1.822
qs_ot_get_derivative_taylor 41 12.9 0.001 0.001 1.803 1.821
read_connectivity_amber 1 6.0 0.000 0.000 1.775 1.776
mp_sum_l 3747 12.4 1.395 1.766 1.395 1.766
pw_copy 462 10.8 1.477 1.667 1.477 1.667
make_images_sizes 1416 15.6 0.001 0.001 1.503 1.621
mp_alltoall_i44 1416 16.6 1.502 1.620 1.502 1.620
multiply_cannon_loop 708 14.6 0.022 0.077 1.180 1.461
transfer_pw2rs_10 159 13.6 0.259 0.277 1.109 1.307
rs_grid_zero 130 13.4 0.966 1.304 0.966 1.304
pw_copy_from_array_c 353 14.9 1.248 1.298 1.248 1.298
parser_read_line 276885 7.6 0.052 0.054 1.058 1.106
qs_ot_get_p 47 10.6 0.000 0.000 0.862 1.055
parser_read_line_low 288 8.5 0.038 0.240 1.006 1.054
broadcast_input_information 288 9.5 0.130 0.137 0.968 1.029
multiply_cannon_metrocomm3 2832 15.6 0.004 0.004 0.652 1.026
pw_spline_scale_deriv 94 13.5 0.954 1.010 0.954 1.010
integrate_v_core_rspace 6 7.8 0.008 0.024 0.885 0.984
mp_allgather_i34 708 14.6 0.886 0.974 0.886 0.974
calculate_dm_sparse 47 9.7 0.000 0.000 0.808 0.912
mp_alltoall_i22 251 13.3 0.839 0.911 0.839 0.911
force_field_pack 1 5.0 0.003 0.003 0.866 0.901
scale_and_distribute 94 12.5 0.819 0.857 0.819 0.857
force_nonbond 6 4.8 0.599 0.820 0.599 0.820
md_output 5 3.0 0.000 0.000 0.473 0.813
qs_init_subsys 1 3.0 0.001 0.001 0.808 0.808
qs_env_setup 1 4.0 0.000 0.000 0.751 0.751
qs_env_rebuild_pw_env 13 5.3 0.000 0.000 0.750 0.751
pw_env_rebuild 1 6.0 0.000 0.000 0.750 0.751
mp_bcast_i_src 1159 10.5 0.663 0.742 0.663 0.742
pw_grid_setup 6 6.8 0.000 0.000 0.734 0.734
pw_grid_setup_internal 6 7.8 0.011 0.011 0.734 0.734
coordinate_control 1 5.0 0.001 0.001 0.716 0.719
coordinate_control_READ_COORDI 1 6.0 0.000 0.000 0.716 0.718
ot_diis_step 41 11.9 0.001 0.001 0.693 0.693
pw_grid_sort 6 8.8 0.441 0.444 0.614 0.617
dbcsr_new_transposed 287 13.5 0.002 0.003 0.516 0.611
qs_ot_get_orbitals 41 10.9 0.000 0.000 0.540 0.597
write_restart 5 4.0 0.021 0.340 0.457 0.562
dbcsr_redistribute 70 14.9 0.012 0.050 0.490 0.551
dbcsr_dot_sd 421 12.2 0.011 0.014 0.469 0.544
read_coordinate_pdb 1 7.0 0.391 0.394 0.534 0.535
force_field_pack_splines 2 6.0 0.003 0.003 0.503 0.534
pw_scale 188 12.0 0.497 0.533 0.497 0.533
spme_evaluate 6 4.8 0.043 0.043 0.526 0.528
get_nonbond_storage 2 7.0 0.030 0.032 0.481 0.513
write_coordinate_pdb 1 5.0 0.031 0.495 0.031 0.495
md_write_output 6 3.8 0.002 0.022 0.031 0.486
qmmm_elec_gaussian_low_G 6 6.8 0.381 0.483 0.381 0.483
set_potparm_index 382 8.0 0.064 0.065 0.451 0.480
multiply_cannon_metrocomm1 2832 15.6 0.005 0.005 0.252 0.472
write_trajectory 24 4.8 0.002 0.032 0.029 0.463
update_input 1 5.0 0.000 0.000 0.436 0.452
copy_dbcsr_to_fm 58 10.3 0.001 0.001 0.334 0.432
write_particle_coordinates 5 5.4 0.027 0.431 0.027 0.431
multiply_cannon_multrec 2832 15.6 0.234 0.421 0.236 0.423
topology_coordinate_pack 2 4.0 0.000 0.000 0.417 0.420
init_genpot 384 9.0 0.388 0.417 0.388 0.417
cp_dbcsr_sm_fm_multiply 16 9.6 0.000 0.000 0.331 0.415
mp_file_write_all_chv 2 9.5 0.182 0.407 0.182 0.407
transfer_rs2pw_10 147 11.7 0.171 0.240 0.385 0.388
make_basis_sm 6 9.7 0.000 0.000 0.380 0.381
topology_coordinate_pack_11 2 5.0 0.373 0.377 0.373 0.377
apply_preconditioner_dbcsr 47 12.9 0.000 0.000 0.330 0.372
apply_single 47 13.9 0.000 0.000 0.330 0.372
calculate_first_density_matrix 1 7.0 0.000 0.001 0.368 0.369
rs_scatter_matrices 53 9.9 0.016 0.127 0.317 0.365
qs_create_task_list 6 7.8 0.000 0.000 0.326 0.353
generate_qs_task_list 6 8.8 0.016 0.021 0.326 0.353
mp_max_l 28 2.5 0.322 0.345 0.322 0.345
-------------------------------------------------------------------------------
FFTSG:
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.084 0.099 346.833 346.851
qs_mol_dyn_low 1 2.0 0.004 0.005 339.048 339.361
velocity_verlet 5 3.0 0.007 0.007 279.883 279.912
qs_forces 6 3.8 0.001 0.001 256.044 256.057
qs_energies 6 4.8 0.000 0.000 232.638 232.650
scf_env_do_scf 6 5.8 0.000 0.000 217.443 217.454
scf_env_do_scf_inner_loop 41 6.9 0.001 0.003 192.742 192.777
rebuild_ks_matrix 47 8.5 0.000 0.000 185.998 186.017
qs_ks_build_kohn_sham_matrix 47 9.5 0.006 0.007 185.998 186.017
qs_ks_update_qs_env 47 7.9 0.000 0.000 162.849 162.868
pw_transfer 724 11.4 0.027 0.030 142.309 143.862
fft_wrap_pw1pw2 694 12.6 0.005 0.005 142.282 143.835
fft_wrap_pw1pw2_160 294 13.3 15.768 16.141 133.187 134.779
fft3d_ps 694 14.6 74.549 76.944 110.950 112.517
pw_poisson_solve 53 9.9 3.797 3.895 99.787 99.792
qs_rho_update_rho_low 47 8.0 0.000 0.000 60.887 60.924
calculate_rho_elec 47 9.0 0.531 0.545 60.886 60.924
density_rs2pw 47 10.0 0.003 0.003 53.879 54.901
qmmm_forces 6 3.8 0.009 0.009 43.806 43.808
ps_wavelet_solve 47 11.5 35.038 36.786 41.068 41.202
qmmm_forces_with_gaussian 6 4.8 0.089 0.109 38.214 40.664
qmmm_el_coupling 6 3.8 0.000 0.000 34.954 36.896
qmmm_elec_with_gaussian 6 4.8 0.059 0.062 34.895 36.864
pw_restrict_s3 24 5.8 13.106 14.053 32.572 35.033
sum_up_and_integrate 47 10.5 0.001 0.001 34.623 34.750
integrate_v_rspace 47 11.5 0.001 0.002 34.043 34.205
potential_pw2rs 47 12.5 0.030 0.034 30.488 30.591
qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 26.620 28.569
pw_prolongate_s3 24 6.8 10.478 11.433 26.620 28.569
init_scf_loop 6 6.8 0.000 0.000 24.622 24.623
pw_integral_ab 4498 7.4 18.225 19.866 22.407 23.707
mp_alltoall_z22v 694 16.6 22.347 23.448 22.347 23.448
qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 23.157 23.158
qs_vxc_create 47 10.5 0.001 0.001 21.616 21.668
xc_vxc_pw_create 47 11.5 1.122 1.246 21.615 21.667
mp_alltoall_d54 47 12.5 3.585 19.859 3.585 19.859
x_to_yz 353 15.9 9.035 9.495 18.646 19.208
yz_to_x 341 15.2 5.008 5.154 17.745 18.445
xc_rho_set_and_dset_create 47 12.5 3.613 3.878 12.432 14.508
pw_nn_compose_r 376 14.3 6.323 6.620 10.565 12.403
xc_pw_derive 282 13.5 0.001 0.001 8.092 9.818
pw_zero 3996 7.7 8.948 9.592 8.948 9.592
mp_sum_d 1485 8.4 8.302 9.429 8.302 9.429
init_scf_run 6 5.8 0.000 0.000 8.802 8.803
scf_env_initial_rho_setup 6 6.8 0.000 0.000 8.802 8.803
mp_waitany 4480 13.3 7.714 8.770 7.714 8.770
pw_axpy 2626 7.8 7.548 8.146 7.548 8.146
mp_sum_dm3 36 5.8 7.385 7.992 7.385 7.992
transfer_pw2rs 259 12.8 0.002 0.002 7.649 7.828
fft_wrap_pw1pw2_40 94 14.2 0.559 0.604 7.179 7.525
transfer_rs2pw 247 10.8 0.002 0.003 6.471 7.449
qmmm_env_create 1 2.0 0.554 0.608 7.351 7.352
wfi_extrapolate 6 7.8 0.000 0.000 6.856 6.856
xc_pw_divergence 47 12.5 0.001 0.001 5.153 6.809
pw_scatter_p 353 14.9 5.698 6.240 5.698 6.240
cp2k_distribution_to_z_slices 47 11.5 3.045 3.171 5.746 6.160
pw_gather_p 341 14.2 5.766 6.029 5.766 6.029
transfer_rs2pw_160 53 11.7 1.505 1.623 5.007 6.023
grid_collocate_task_list 47 10.0 4.457 5.947 4.457 5.947
fist_init 1 3.0 0.000 0.000 5.876 5.877
mp_sendrecv_dm2 752 15.3 4.242 5.875 4.242 5.875
transfer_pw2rs_160 53 13.9 2.160 2.381 5.368 5.627
xc_functional_eval 94 13.5 0.001 0.001 2.852 4.765
add_fine2coarse 24 6.8 4.216 4.547 4.216 4.547
add_coarse2fine 24 7.8 4.088 4.132 4.088 4.132
qs_energies_init_hamiltonians 6 5.8 0.000 0.000 4.050 4.051
qs_env_update_s_mstruct 6 6.8 0.000 0.000 3.926 3.944
mp_alltoall_d11v 947 13.2 2.672 3.924 2.672 3.924
fist_calc_energy_force 6 3.8 0.017 0.017 3.443 3.867
rdparm_amber_8 2 6.5 2.671 2.719 3.687 3.723
calculate_rho_core 6 7.8 0.074 0.088 3.433 3.691
qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.047 3.678
qmmm_calculate_energy 47 10.5 0.001 0.001 3.090 3.562
topology_control 1 4.0 0.001 0.010 3.074 3.533
grid_integrate_task_list 47 12.5 1.967 3.432 1.967 3.432
xc_pw_smooth 94 13.0 0.001 0.001 2.859 3.358
qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 2.674 3.310
qmmm_elec_with_gaussian_LR 6 7.8 2.674 3.310 2.674 3.310
mp_sum_dm 940 4.8 2.477 3.084 2.477 3.084
pw_copy_to_array_c 341 14.2 2.486 2.872 2.486 2.872
rs_gather_matrices 47 12.5 0.014 0.051 1.551 2.856
force_field_control 1 4.0 0.000 0.000 2.757 2.815
xb88_lda_eval 47 14.5 1.841 2.771 1.841 2.771
mp_max_i 586 2.7 2.240 2.631 2.240 2.631
scf_post_calculation_gpw 6 5.8 0.000 0.000 2.302 2.302
write_available_results 6 6.8 0.000 0.000 2.301 2.301
write_mo_free_results 6 7.8 0.412 0.619 2.301 2.301
list_control 6 4.8 0.011 0.011 1.948 2.284
qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 2.154 2.172
pw_to_cube 2 8.5 1.453 1.623 1.888 2.169
fft_wrap_pw1pw2_10 306 13.7 0.060 0.062 1.911 2.045
pw_poisson_rebuild 59 10.4 0.000 0.000 1.978 2.020
ps_wavelet_create 1 12.0 0.000 0.000 1.978 2.020
RS_z_slice_distribution 1 13.0 1.893 1.945 1.978 2.020
mp_max_d 6 5.2 1.683 2.016 1.683 2.016
lyp_lda_eval 47 14.5 1.009 1.993 1.009 1.993
dbcsr_multiply_generic 708 12.6 0.018 0.019 1.698 1.936
read_force_field_amber 1 5.0 0.002 0.002 1.864 1.898
qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 1.887 1.896
qmmm_forces_with_gaussian_LR 6 7.8 1.887 1.896 1.887 1.896
connectivity_control 2 4.0 0.000 0.000 1.876 1.881
mp_alltoall_d45 48 12.5 1.712 1.829 1.712 1.829
read_connectivity_amber 1 6.0 0.000 0.000 1.826 1.827
transfer_pw2rs_40 47 14.5 0.371 0.426 1.513 1.734
qs_scf_new_mos 41 7.9 0.000 0.000 1.523 1.555
qs_scf_loop_do_ot 41 8.9 0.000 0.000 1.523 1.554
pw_copy 462 10.8 1.420 1.535 1.420 1.535
ot_scf_mini 41 9.9 0.001 0.001 1.450 1.468
transfer_rs2pw_40 47 12.0 0.324 0.406 1.163 1.209
pw_spline_scale_deriv 94 13.5 1.095 1.169 1.095 1.169
parser_read_line 276885 7.6 0.053 0.054 1.076 1.139
pw_copy_from_array_c 353 14.9 0.991 1.105 0.991 1.105
ot_mini 41 10.9 0.000 0.000 1.078 1.098
parser_read_line_low 288 8.5 0.038 0.234 1.023 1.086
rs_grid_zero 130 13.4 0.938 1.072 0.938 1.072
broadcast_input_information 288 9.5 0.134 0.140 0.985 1.061
mp_waitall_1 36771 16.7 0.842 0.974 0.842 0.974
force_field_pack 1 5.0 0.003 0.003 0.877 0.915
multiply_cannon 708 13.6 0.033 0.082 0.658 0.912
qs_ot_get_derivative 41 11.9 0.000 0.000 0.881 0.901
transfer_pw2rs_10 159 13.6 0.264 0.336 0.767 0.869
scale_and_distribute 94 12.5 0.818 0.856 0.818 0.856
integrate_v_core_rspace 6 7.8 0.008 0.027 0.698 0.834
qs_init_subsys 1 3.0 0.001 0.001 0.812 0.812
md_output 5 3.0 0.000 0.000 0.472 0.804
force_nonbond 6 4.8 0.605 0.781 0.605 0.781
qs_env_setup 1 4.0 0.000 0.000 0.752 0.753
qs_env_rebuild_pw_env 13 5.3 0.000 0.000 0.752 0.753
pw_env_rebuild 1 6.0 0.000 0.000 0.752 0.753
pw_grid_setup 6 6.8 0.000 0.000 0.736 0.736
pw_grid_setup_internal 6 7.8 0.011 0.011 0.736 0.736
mp_bcast_i_src 1159 10.5 0.656 0.717 0.656 0.717
coordinate_control 1 5.0 0.001 0.001 0.711 0.714
coordinate_control_READ_COORDI 1 6.0 0.000 0.000 0.710 0.713
mp_alltoall_i22 251 13.3 0.611 0.684 0.611 0.684
qs_ot_get_derivative_taylor 41 12.9 0.001 0.001 0.638 0.662
multiply_cannon_loop 708 14.6 0.017 0.039 0.472 0.653
pw_grid_sort 6 8.8 0.440 0.444 0.613 0.619
make_m2s 1416 13.6 0.010 0.010 0.544 0.583
pw_scale 188 12.0 0.494 0.581 0.494 0.581
write_restart 5 4.0 0.021 0.338 0.456 0.560
force_field_pack_splines 2 6.0 0.003 0.003 0.513 0.549
read_coordinate_pdb 1 7.0 0.392 0.395 0.530 0.530
qs_create_task_list 6 7.8 0.000 0.000 0.489 0.528
generate_qs_task_list 6 8.8 0.016 0.021 0.489 0.528
get_nonbond_storage 2 7.0 0.030 0.032 0.491 0.528
make_images 1416 14.6 0.034 0.051 0.457 0.499
set_potparm_index 382 8.0 0.064 0.066 0.461 0.496
write_coordinate_pdb 1 5.0 0.031 0.494 0.031 0.494
distribute_tasks 6 9.8 0.003 0.005 0.454 0.493
mp_file_write_all_chv 2 9.5 0.211 0.492 0.211 0.492
copy_dbcsr_to_fm 58 10.3 0.001 0.001 0.449 0.490
load_balance_distributed 12 10.8 0.000 0.000 0.446 0.486
compute_load_list 24 11.8 0.003 0.004 0.445 0.485
get_current_loads 84 11.8 0.001 0.001 0.444 0.484
mp_alltoall_l 90 12.7 0.443 0.483 0.443 0.483
md_write_output 6 3.8 0.001 0.017 0.031 0.481
qmmm_elec_gaussian_low_G 6 6.8 0.374 0.467 0.374 0.467
write_trajectory 24 4.8 0.002 0.032 0.029 0.464
update_input 1 5.0 0.000 0.000 0.434 0.452
cp_dbcsr_sm_fm_multiply 16 9.6 0.000 0.000 0.433 0.440
init_genpot 384 9.0 0.398 0.432 0.398 0.432
write_particle_coordinates 5 5.4 0.027 0.431 0.027 0.431
topology_coordinate_pack 2 4.0 0.000 0.000 0.416 0.419
mp_sum_l 3747 12.4 0.359 0.396 0.359 0.396
topology_coordinate_pack_11 2 5.0 0.372 0.375 0.372 0.375
dbcsr_desymmetrize_deep 58 11.3 0.003 0.003 0.331 0.370
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