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cp2k/benchmarks/QS_reference/w64DCSCAN.ref

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CP2K| version string: CP2K version 2023.2 (Development Version)
CP2K| source code revision number: git:15ad1db
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi_f08 scalapack cosma x
CP2K| smm spglib sirius libvori libbqb libvdwxc
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 420
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 2676340060
HFX_MEM_INFO| Number of sph. ERI's calculated: 1254621964
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1229080496
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2039
HFX_MEM_INFO| Whereof max-vals [MiB]: 182
HFX_MEM_INFO| Total compression factor ERI's RAM: 4.60
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 4
HFX_MEM_INFO| Size of buffers [MiB]: 3
HFX_MEM_INFO| Number of periodic image cells considered: 27
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 420
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 1911834576
HFX_MEM_INFO| Number of sph. DERIV's calculated: 806040600
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 806040600
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.109840290012E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 384.387586 351.997366
MD| Energy drift per atom [K] -0.107012779194E+01 -0.229751555682E+00
MD| Potential energy [hartree] -0.109867181233E+04 -0.109864823761E+04
MD| Kinetic energy [hartree] 0.268912205167E+00 0.245843289099E+00
MD| Temperature [K] 296.389727 270.963623
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 421
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- T I M I N G -
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SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.396 0.437 3524.749 3524.783
qs_mol_dyn_low 1 2.0 0.006 0.022 3519.971 3520.003
qs_forces 11 3.9 0.002 0.003 3519.295 3519.373
velocity_verlet 10 3.0 0.002 0.002 3010.487 3010.525
integrate_four_center 214 11.2 0.350 1.035 2664.588 2664.658
integrate_four_center_main 214 12.2 0.136 0.151 1897.231 2577.328
integrate_four_center_bin 13732 13.2 1897.095 2577.197 1897.095 2577.197
energy_correction 22 5.4 0.001 0.002 1991.096 1991.155
qs_energies 11 4.9 0.001 0.001 1536.975 1537.004
scf_env_do_scf 11 5.9 0.001 0.002 1484.616 1484.637
qs_ks_update_qs_env 105 7.8 0.001 0.002 1412.793 1412.828
rebuild_ks_matrix 93 8.8 0.000 0.000 1412.432 1412.471
qs_ks_build_kohn_sham_matrix 93 9.8 0.020 0.023 1412.431 1412.470
response_calculation 11 5.9 0.001 0.002 1399.965 1400.014
hfx_ks_matrix 93 10.8 0.003 0.016 1315.095 1315.127
response_equation_new 11 6.9 0.001 0.001 1276.501 1276.548
linres_solver 11 7.9 0.003 0.011 1264.279 1264.324
apply_op 99 8.9 0.006 0.007 1242.977 1243.124
apply_hfx 88 9.9 0.003 0.003 978.176 978.237
hfx_matrix 88 10.9 0.001 0.001 978.158 978.219
scf_env_do_scf_inner_loop 82 6.8 0.002 0.007 938.993 939.003
mp_sync 1250 12.8 728.534 797.069 728.534 797.069
init_scf_loop 12 6.8 0.000 0.001 545.604 545.629
response_force 11 5.9 0.003 0.004 429.693 429.772
calculate_rho_elec 642 10.7 0.433 0.463 259.715 259.875
qs_rho_update_rho_low 269 9.5 0.003 0.004 235.655 235.781
ec_dc_build_ks_matrix_force 11 5.9 0.002 0.002 146.767 146.915
grid_collocate_task_list 642 11.7 133.781 142.331 133.781 142.331
density_rs2pw 642 11.7 0.040 0.055 121.450 129.182
derivatives_four_center 11 6.9 0.009 0.382 127.137 127.190
p_env_psi0_changed 11 6.9 0.001 0.001 123.235 123.237
add_exx_to_rhs 11 6.9 0.001 0.001 117.454 117.456
tddft_hfx_matrix 22 7.9 0.000 0.001 116.642 116.643
derivatives_four_center_main 11 7.9 0.018 0.020 107.943 107.977
derivatives_four_center_bin 725 8.9 80.480 104.428 80.480 104.428
integrate_v_rspace 269 10.0 0.011 0.012 102.791 102.968
p_env_update_rho 88 9.9 0.002 0.002 94.336 94.401
prepare_preconditioner 12 7.8 0.000 0.000 93.882 93.914
transfer_rs2pw 2579 12.6 0.060 0.087 81.793 89.884
make_preconditioner 23 8.9 0.000 0.000 86.967 87.021
parallel_gemm_fm 1637 10.8 0.005 0.016 80.781 81.243
parallel_gemm_fm_cosma 1637 11.8 80.776 81.239 80.776 81.239
dbcsr_complete_redistribute 2868 12.2 0.925 1.094 78.929 79.302
make_full_all 12 9.8 0.003 0.003 74.209 74.250
dbcsr_multiply_generic 2640 12.4 0.140 0.152 70.920 72.336
copy_dbcsr_to_fm 1124 11.2 0.022 0.027 69.420 70.680
cp_dbcsr_sm_fm_multiply 530 10.1 0.016 0.034 67.267 67.439
mp_waitany 40810 14.4 54.811 63.257 54.811 63.257
pw_transfer 5170 12.2 0.503 0.600 59.270 59.981
grid_integrate_task_list 269 11.0 55.408 59.533 55.408 59.533
fft_wrap_pw1pw2 4676 13.3 0.062 0.070 58.230 59.011
transfer_rs2pw_300 653 13.6 3.709 4.134 50.116 58.084
fft_wrap_pw1pw2_300 1943 14.2 6.445 6.739 47.256 48.289
fft3d_ps 4676 15.3 20.703 23.277 44.180 46.112
mp_waitall_1 267124 15.9 40.991 44.502 40.991 44.502
admm_mo_calc_rho_aux 93 10.8 0.001 0.001 44.307 44.361
hfx_load_balance 2 10.5 0.003 0.004 43.800 43.832
mp_alltoall_d11v 13324 13.5 39.514 43.650 39.514 43.650
mp_sum_l 12074 13.1 31.860 35.154 31.860 35.154
cp_fm_cholesky_reduce 12 10.8 34.893 34.923 34.893 34.923
init_scf_run 11 5.9 0.001 0.016 33.712 33.741
scf_env_initial_rho_setup 11 6.9 0.000 0.001 33.711 33.740
mp_cart_sub 2251 13.2 32.672 32.910 32.672 32.910
apply_op_2_dft 88 9.9 0.047 0.062 32.700 32.740
mp_sum_lv 65 5.4 27.624 32.545 27.624 32.545
multiply_cannon 2640 13.4 0.251 0.331 29.977 31.802
qs_scf_new_mos 82 7.8 0.001 0.001 30.551 30.630
qs_scf_loop_do_ot 82 8.8 0.001 0.001 30.551 30.630
potential_pw2rs 269 11.0 0.027 0.030 29.057 29.257
ot_scf_mini 82 9.8 0.002 0.002 29.017 29.054
sum_up_and_integrate 93 10.8 0.002 0.002 29.007 29.041
integrate_four_center_load 214 12.2 0.001 0.001 28.465 28.537
wfi_extrapolate 11 7.9 0.001 0.001 26.285 26.312
cp_fm_diag_elpa 46 11.6 0.000 0.000 25.926 26.017
multiply_cannon_loop 2640 14.4 0.176 0.205 23.357 25.662
mp_sendrecv_dv 60348 14.7 23.492 23.954 23.492 23.954
cp_dbcsr_sm_fm_multiply_core 530 11.1 0.002 0.002 22.704 23.515
copy_fm_to_dbcsr 1744 11.3 0.008 0.009 22.277 22.680
hfx_load_balance_count 2 11.5 14.714 22.610 14.714 22.610
apply_op_1 99 9.9 0.001 0.002 22.473 22.533
rs_gather_matrices 269 11.0 0.100 0.116 18.083 21.737
hfx_load_balance_bin 2 11.5 14.289 20.953 14.289 20.953
ot_mini 82 10.8 0.001 0.001 20.857 20.886
make_m2s 5280 13.4 0.083 0.087 19.231 20.260
transfer_pw2rs 1098 11.9 0.025 0.030 19.840 20.007
admm_projection_derivative 22 6.9 0.001 0.001 19.866 19.909
make_images 5280 14.4 0.208 0.225 18.705 19.638
p_env_finish_kpp1 88 9.9 0.002 0.002 19.149 19.191
multiply_cannon_metrocomm3 31680 15.4 0.080 0.091 14.914 19.070
cp_dbcsr_plus_fm_fm_t_native 247 10.7 0.005 0.005 18.502 18.791
mp_alltoall_z22v 4676 17.3 17.420 18.666 17.420 18.666
subspace_eigenvalues_ks_dbcsr 24 9.3 0.001 0.001 18.197 18.251
cp_fm_diag_elpa_base 46 12.4 16.188 17.595 16.372 17.928
derivatives_four_center_load 11 7.9 0.000 0.000 17.242 17.276
hfx_load_balance_dist 2 11.5 0.000 0.000 14.600 16.941
admm_fit_mo_coeffs 93 11.8 0.000 0.000 16.395 16.533
admm_aux_response_density 88 10.9 0.001 0.002 16.426 16.505
qs_ot_get_derivative 82 11.8 0.001 0.001 15.332 15.374
mp_alltoall_i11v 10121 13.3 14.780 15.131 14.780 15.131
make_images_sizes 5280 15.4 0.006 0.006 12.580 14.620
mp_alltoall_i44 5280 16.4 12.574 14.614 12.574 14.614
mp_alltoall_i22 4123 13.3 12.498 14.283 12.498 14.283
transfer_rs2pw_40 642 13.7 0.631 0.690 13.605 13.947
dbcsr_desymmetrize_deep 1124 12.2 0.149 0.188 12.396 13.708
fit_mo_coeffs 93 12.8 0.000 0.000 13.659 13.692
cp_dbcsr_syevd 34 10.8 0.003 0.003 13.528 13.640
yz_to_x 2272 16.5 1.985 2.114 12.767 13.631
ec_build_ks_matrix 11 6.9 0.001 0.001 12.581 12.594
mp_cart_create 1129 13.2 11.412 12.007 11.412 12.007
admm_mo_merge_ks_matrix 93 10.8 0.000 0.000 11.487 11.527
merge_ks_matrix_none 93 11.8 0.003 0.004 11.487 11.527
transfer_rs2pw_20 642 13.7 0.186 0.199 10.705 11.198
hybrid_alltoall_any 6404 15.8 0.071 0.148 8.628 10.046
postortho 187 8.9 0.005 0.006 9.593 9.805
qs_vxc_create 230 10.2 0.003 0.003 8.074 8.094
xc_vxc_pw_create 22 8.4 0.038 0.045 8.071 8.092
mp_allgather_i34 2640 14.4 6.000 7.987 6.000 7.987
multiply_cannon_multrec 31680 15.4 5.196 7.640 5.214 7.656
x_to_yz 1493 16.0 1.500 1.542 7.176 7.564
cp_fm_cholesky_decompose 46 11.5 7.421 7.534 7.421 7.534
transfer_rs2pw_100 642 13.7 2.197 2.301 7.307 7.444
transfer_pw2rs_300 291 12.7 2.906 3.033 7.154 7.388
mp_sum_d 5540 11.7 6.438 7.079 6.438 7.079
make_images_data 5280 15.4 0.063 0.086 5.203 7.027
cp_fm_redistribute_end 46 12.6 4.832 6.470 4.954 6.573
integrate_four_center_dist_KS 214 12.2 0.106 0.123 6.375 6.464
qs_ot_get_derivative_taylor 73 12.9 0.002 0.002 6.363 6.417
generate_qs_task_list 33 9.9 0.151 0.199 6.166 6.234
apply_preconditioner_fm 99 8.9 0.000 0.000 6.096 6.190
apply_full_single 99 9.9 0.000 0.000 6.095 6.189
integrate_four_center_getP 214 12.2 0.178 0.197 6.070 6.150
apply_preconditioner_dbcsr 94 12.8 0.000 0.000 5.912 6.079
apply_all 94 13.8 0.003 0.005 5.911 6.079
distribute_tasks 33 10.9 0.033 0.036 5.988 6.071
make_basis_sm 12 9.6 0.001 0.016 5.838 5.992
cp_fm_cholesky_restore 24 10.8 5.526 5.616 5.526 5.616
calculate_wz_matrix 11 7.9 0.000 0.000 5.554 5.604
fft_wrap_pw1pw2_100 911 14.5 0.319 0.408 5.081 5.527
ot_diis_step 82 11.8 0.004 0.004 5.377 5.417
xc_rho_set_and_dset_create 121 11.9 0.047 0.054 5.079 5.414
transfer_pw2rs_40 269 13.0 0.414 0.440 5.046 5.352
calculate_dm_mo_no_diag 93 11.8 0.002 0.002 4.938 5.105
qs_energies_init_hamiltonians 11 5.9 0.001 0.016 4.988 5.030
get_current_loads 396 12.9 0.006 0.007 4.516 4.899
mp_sum_dm 504 6.0 4.800 4.871 4.800 4.871
calculate_whz_matrix 11 6.9 0.000 0.000 4.810 4.843
pw_gather_p 2914 15.6 4.453 4.811 4.453 4.811
cp_fm_redistribute_start 46 12.6 4.009 4.133 4.600 4.795
calculate_first_density_matrix 1 7.0 0.000 0.007 4.358 4.397
mp_sum_b 3720 13.7 4.213 4.389 4.213 4.389
xc_pw_derive 132 10.4 0.002 0.002 4.097 4.289
qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.033 4.153
reorthogonalize_vectors 10 9.0 0.000 0.000 3.996 4.124
transfer_pw2rs_20 269 13.0 0.061 0.065 3.834 3.997
qs_ot_get_p 94 10.5 0.001 0.001 3.753 3.977
transfer_pw2rs_100 269 13.0 1.106 1.173 3.781 3.930
mp_sum_iv 963 10.2 3.526 3.768 3.526 3.768
cp_fm_cholesky_invert 22 12.4 3.601 3.681 3.601 3.681
mp_irecv_dv 95390 15.8 1.484 3.679 1.484 3.679
multiply_cannon_metrocomm4 29040 15.4 0.081 0.088 1.405 3.634
hfx_admm_init 93 10.8 0.003 0.003 3.592 3.624
fft_wrap_pw1pw2_20 911 14.5 0.015 0.016 3.432 3.581
xc_functional_eval 44 10.4 0.001 0.001 3.220 3.565
libxc_lda_eval 44 11.4 3.218 3.563 3.219 3.565
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