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New Benchmark (small/medium) for different types of functionals (#2934)

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Juerg Hutter 2023-08-21 11:49:13 +02:00 • committed by GitHub
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This is a set of small/medium sized inputs with realistic parameter settings
to perform MD simulations on 64 water molecules using different functionals.
The jobs start from an atomic guess but converge without problems and the
inputs are set to cover 10 MD steps.
Reference results for a dual socket AMD EPYC 7401 24-Core machine using
48 MPI threads are given.
Functional Combined Memory[GB] Wall Time[s]
========================================================
PBE 11.0 119
PBE/GAPW/AE 30.2 845
SCAN 14.2 249
PBE0/ADMM 16.8 1306
DC-SCAN 20.2 3525

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192
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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
METHOD BASIS_PROJECTION
EXCH_SCALING_MODEL NONE
EXCH_CORRECTION_FUNC NONE
&END
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
MAX_ITER 50
EPS 1.E-9
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_R2SCAN
&END
&MGGA_C_R2SCAN
&END
&END XC_FUNCTIONAL
&END XC
&END ENERGY_CORRECTION
&MGRID
CUTOFF 600
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
MIN_PAIR_LIST_RADIUS -1
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&HF_INFO ON
&END
&SCREENING
EPS_SCHWARZ 1.0E-08
SCREEN_ON_INITIAL_P .TRUE.
&END
&MEMORY
MAX_MEMORY 500
EPS_STORAGE_SCALING 0.01
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 1.00
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
BASIS_SET AUX_FIT admm-dz-q1
POTENTIAL GTH-MGGA-q1
&END KIND
&KIND O
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6
BASIS_SET AUX_FIT admm-dz-q6
POTENTIAL GTH-MGGA-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

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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
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
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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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 280
REL_CUTOFF 60
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVPP-MOLOPT-GGA-ae
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET ORB TZVPP-MOLOPT-GGA-ae
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

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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
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.488796321361E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 65.484219 84.432567
MD| Energy drift per atom [K] -0.104690735602E+01 0.235911979593E+00
MD| Potential energy [hartree] -0.488822834948E+04 -0.488819537025E+04
MD| Kinetic energy [hartree] 0.265135866567E+00 0.232934310730E+00
MD| Temperature [K] 292.227522 256.735602
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 630
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.054 844.629 844.661
qs_mol_dyn_low 1 2.0 0.004 0.005 844.339 844.371
qs_forces 11 3.9 0.002 0.002 844.281 844.313
velocity_verlet 10 3.0 0.002 0.002 665.475 665.501
qs_energies 11 4.9 0.001 0.001 557.462 557.485
scf_env_do_scf 11 5.9 0.001 0.002 501.987 502.007
scf_env_do_scf_inner_loop 88 6.7 0.003 0.008 435.615 435.631
rebuild_ks_matrix 99 8.4 0.001 0.001 379.936 380.304
qs_ks_build_kohn_sham_matrix 99 9.4 0.022 0.025 379.936 380.304
update_ks_atom 99 10.4 229.483 266.030 234.222 270.742
qs_rho_update_rho_low 99 7.8 0.002 0.003 254.226 254.309
qs_ks_update_qs_env 101 7.7 0.001 0.002 217.547 217.882
calculate_rho_atom_coeff 99 8.8 163.135 183.833 193.476 193.486
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 162.545 162.579
build_core_hamiltonian_matrix_ 11 4.9 0.034 0.048 114.666 124.210
dbcsr_multiply_generic 1885 12.5 0.103 0.113 69.521 100.240
build_oce_matrices_forces 11 5.9 62.213 68.690 62.213 68.690
sum_up_and_integrate 99 10.4 0.028 0.034 67.572 67.626
integrate_v_rspace 99 11.4 0.003 0.004 67.543 67.601
mp_sum_l 9247 13.1 38.486 67.024 38.486 67.024
init_scf_loop 13 6.8 0.000 0.001 66.347 66.350
grid_integrate_task_list 99 12.4 62.714 63.920 62.714 63.920
calculate_rho_elec 99 8.8 0.020 0.023 60.747 60.831
mp_sum_dm 57462 10.3 38.337 59.197 38.337 59.197
grid_collocate_task_list 99 9.8 56.227 57.626 56.227 57.626
build_core_ae_forces 11 5.9 46.112 51.778 46.112 51.778
prepare_preconditioner 13 7.8 0.000 0.000 33.362 33.421
make_preconditioner 13 8.8 0.000 0.000 32.136 32.144
init_scf_run 11 5.9 0.000 0.002 31.306 31.307
scf_env_initial_rho_setup 11 6.9 0.000 0.001 31.305 31.307
make_full_all 13 9.8 0.004 0.005 30.920 30.929
wfi_extrapolate 11 7.9 0.001 0.001 28.417 28.419
multiply_cannon 1885 13.5 0.190 0.279 25.963 28.171
mp_sum_d 3114 11.1 12.236 27.922 12.236 27.922
multiply_cannon_loop 1885 14.5 0.176 0.200 24.433 26.908
calculate_ecore_overlap 22 5.9 0.000 0.001 9.557 24.820
qs_scf_new_mos 88 7.7 0.001 0.001 24.183 24.519
qs_scf_loop_do_ot 88 8.7 0.001 0.001 24.182 24.518
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 23.787 23.788
build_core_hamiltonian_matrix 11 6.9 0.088 0.187 21.496 23.456
ot_scf_mini 88 9.7 0.002 0.003 22.968 23.277
mp_waitall_1 166739 16.5 14.631 22.509 14.631 22.509
multiply_cannon_metrocomm3 22620 15.5 0.067 0.075 12.225 20.143
build_oce_matrices 11 7.9 15.168 16.792 15.168 16.792
ot_mini 88 10.7 0.001 0.001 16.049 16.387
cp_fm_diag_elpa 59 11.7 0.000 0.000 15.851 15.854
cp_fm_diag_elpa_base 59 12.6 15.156 15.630 15.349 15.759
integrate_vhg0_rspace 99 10.4 2.350 3.035 11.645 11.702
multiply_cannon_multrec 22620 15.5 9.221 11.560 9.234 11.573
apply_preconditioner_dbcsr 101 12.7 0.000 0.000 10.659 11.016
apply_all 101 13.7 0.006 0.007 10.659 11.016
prepare_gapw_den 99 10.4 0.003 0.004 10.834 10.852
ot_diis_step 88 11.7 0.004 0.005 9.826 9.826
cp_fm_cholesky_reduce 13 10.8 8.578 8.585 8.578 8.585
multiply_cannon_metrocomm4 20735 15.5 0.068 0.074 2.578 8.441
mp_irecv_dv 65157 15.8 2.537 8.314 2.537 8.314
calculate_vxc_atom 99 10.4 0.711 0.792 7.624 7.624
qs_ot_get_derivative 88 11.7 0.001 0.001 6.172 6.481
pw_transfer 2079 12.6 0.190 0.229 6.101 6.371
calculate_rho_atom 198 11.4 4.601 6.214 4.601 6.214
fft_wrap_pw1pw2 1782 13.8 0.022 0.025 5.867 6.134
gaVxcgb_GC 396 11.4 4.559 6.028 4.559 6.028
fft_wrap_pw1pw2_140 1188 15.1 0.679 0.809 5.470 5.738
density_rs2pw 99 9.8 0.005 0.005 4.020 5.648
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.174 5.611
qs_create_task_list 11 7.9 0.000 0.000 2.166 5.605
generate_qs_task_list 11 8.9 0.122 0.143 2.166 5.604
qs_vxc_create 99 10.4 0.002 0.002 5.552 5.553
xc_vxc_pw_create 99 11.4 0.041 0.048 5.550 5.551
transfer_rs2pw 495 11.1 0.009 0.013 3.889 5.482
distribute_tasks 11 9.9 0.016 0.018 2.031 5.479
load_balance_distributed 11 10.9 0.000 0.000 1.993 5.441
compute_load_list 22 11.9 0.008 0.009 1.990 5.438
get_current_loads 110 11.7 0.002 0.003 1.988 5.438
mp_alltoall_l 121 12.6 1.984 5.435 1.984 5.435
mp_bcast_dm 38118 11.4 4.746 4.894 4.746 4.894
fft3d_ps 1782 15.8 2.160 2.533 4.455 4.797
make_m2s 3770 13.5 0.062 0.072 4.471 4.751
build_core_ae 11 7.9 4.161 4.696 4.161 4.696
mp_waitany 22176 14.0 3.076 4.690 3.076 4.690
transfer_rs2pw_140 198 12.6 0.650 0.691 2.946 4.540
build_kinetic_matrix_low 22 6.9 4.181 4.420 4.190 4.428
build_overlap_matrix_low 22 6.9 4.166 4.407 4.177 4.418
make_images 3770 14.5 0.132 0.145 3.711 4.022
cp_dbcsr_sm_fm_multiply 71 9.9 0.002 0.003 3.749 3.756
xc_pw_derive 594 13.4 0.004 0.005 3.257 3.663
transfer_pw2rs 495 13.0 0.010 0.012 3.527 3.613
xc_rho_set_and_dset_create 99 12.4 0.051 0.057 3.233 3.550
mp_alltoall_d11v 2549 13.5 2.305 3.472 2.305 3.472
cp_dbcsr_sm_fm_multiply_core 71 10.9 0.000 0.000 3.230 3.460
calculate_rho0_atom 198 11.4 2.719 3.147 2.719 3.147
potential_pw2rs 99 12.4 0.005 0.006 2.983 2.993
rs_gather_matrices 99 12.4 0.141 0.173 1.794 2.981
mp_alltoall_z22v 1782 17.8 1.914 2.742 1.914 2.742
mp_sum_dv 2908 15.0 1.717 2.620 1.717 2.620
xc_pw_divergence 99 12.4 0.002 0.003 2.181 2.562
xc_functional_eval 891 12.5 0.003 0.003 2.261 2.525
pbe_lda_eval 891 13.5 2.258 2.523 2.258 2.523
transfer_pw2rs_140 198 13.4 0.947 1.018 2.369 2.509
qs_ot_get_derivative_taylor 70 12.9 0.002 0.003 2.278 2.506
cp_fm_cholesky_restore 26 10.8 2.384 2.397 2.384 2.397
subspace_eigenvalues_ks_dbcsr 26 9.3 0.001 0.001 2.240 2.295
qs_ot_get_p 101 10.5 0.001 0.001 1.803 2.292
parallel_gemm_fm 160 9.7 0.000 0.001 2.118 2.196
parallel_gemm_fm_cosma 160 10.7 2.118 2.195 2.118 2.195
make_images_data 3770 15.5 0.048 0.062 1.822 2.074
yz_to_x 693 16.9 0.101 0.126 1.227 1.890
put_rho0_on_grid 99 11.4 0.166 0.174 1.840 1.858
hybrid_alltoall_any 3987 16.3 0.074 0.312 1.610 1.829
cp_fm_cholesky_decompose 26 10.6 1.461 1.473 1.461 1.473
calculate_dm_sparse 99 9.6 0.001 0.001 1.377 1.449
copy_dbcsr_to_fm 217 10.8 0.005 0.006 1.083 1.443
make_images_pack 3770 15.5 0.874 1.282 0.885 1.292
dbcsr_dot_sd 894 12.1 0.130 0.146 0.698 1.213
make_images_sizes 3770 15.5 0.004 0.004 0.684 1.209
mp_alltoall_i44 3770 16.5 0.680 1.206 0.680 1.206
qs_ot_get_orbitals 88 10.7 0.000 0.001 1.154 1.183
cp_dbcsr_syevd 46 11.0 0.004 0.004 1.005 1.029
x_to_yz 693 17.0 0.129 0.154 0.888 1.018
mp_alltoall_i22 780 13.4 0.489 0.968 0.489 0.968
mp_allgather_i34 1885 14.5 0.596 0.960 0.596 0.960
transfer_pw2rs_50 99 14.4 0.229 0.544 0.801 0.939
make_basis_sm 13 9.4 0.000 0.001 0.902 0.908
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 0.812 0.892
dbcsr_desymmetrize_deep 217 11.8 0.053 0.067 0.503 0.862
cp_fm_redistribute_end 59 12.7 0.446 0.859 0.452 0.862
dbcsr_complete_redistribute 431 11.9 0.253 0.277 0.826 0.855
-------------------------------------------------------------------------------

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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
&END KIND
&KIND O
BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q6
POTENTIAL GTH-GGA-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

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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
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.110249596807E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 8.273586 11.854998
MD| Energy drift per atom [K] -0.856603985250E+00 0.594729349263E+00
MD| Potential energy [hartree] -0.110275514041E+04 -0.110271804018E+04
MD| Kinetic energy [hartree] 0.259172340513E+00 0.222954073226E+00
MD| Temperature [K] 285.654641 245.735581
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 230
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.029 118.684 118.732
qs_mol_dyn_low 1 2.0 0.004 0.004 118.556 118.604
qs_forces 11 3.9 0.002 0.002 118.502 118.549
qs_energies 11 4.9 0.001 0.001 109.558 109.602
scf_env_do_scf 11 5.9 0.001 0.002 102.877 102.918
velocity_verlet 10 3.0 0.001 0.002 94.271 94.309
scf_env_do_scf_inner_loop 106 6.8 0.003 0.009 93.540 93.578
rebuild_ks_matrix 117 8.5 0.000 0.001 59.127 59.326
qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.024 59.127 59.326
qs_ks_update_qs_env 120 7.8 0.002 0.002 52.023 52.203
qs_rho_update_rho_low 117 7.9 0.001 0.001 43.928 43.956
calculate_rho_elec 117 8.9 0.038 0.048 43.928 43.955
sum_up_and_integrate 117 10.5 0.048 0.070 43.389 43.414
integrate_v_rspace 117 11.5 0.004 0.004 43.341 43.368
grid_collocate_task_list 117 9.9 37.600 38.719 37.600 38.719
grid_integrate_task_list 117 12.5 36.582 37.686 36.582 37.686
pw_transfer 2234 12.7 0.214 0.247 12.967 13.176
fft_wrap_pw1pw2 2000 13.9 0.028 0.031 12.684 12.878
qs_vxc_create 117 10.5 0.004 0.004 12.401 12.466
xc_vxc_pw_create 117 11.5 0.092 0.123 12.397 12.461
fft_wrap_pw1pw2_200 1298 15.3 1.771 2.155 11.888 12.103
dbcsr_multiply_generic 2035 12.5 0.081 0.089 10.914 11.340
fft3d_ps 2000 15.9 4.147 5.063 9.222 9.659
init_scf_loop 14 6.8 0.000 0.000 9.318 9.321
qs_scf_new_mos 106 7.8 0.001 0.001 8.576 8.786
qs_scf_loop_do_ot 106 8.8 0.001 0.001 8.575 8.785
multiply_cannon 2035 13.5 0.163 0.206 7.746 8.724
ot_scf_mini 106 9.8 0.002 0.003 8.023 8.194
multiply_cannon_loop 2035 14.5 0.117 0.132 7.113 8.088
xc_pw_derive 702 13.5 0.007 0.008 7.680 7.878
xc_rho_set_and_dset_create 117 12.5 0.103 0.128 6.794 7.703
mp_waitall_1 180577 16.5 5.549 7.213 5.549 7.213
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.150 7.170
density_rs2pw 117 9.9 0.006 0.007 6.000 7.137
multiply_cannon_metrocomm3 24420 15.5 0.056 0.061 3.868 5.573
xc_pw_divergence 117 12.5 0.004 0.004 5.323 5.486
init_scf_run 11 5.9 0.000 0.001 5.325 5.327
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.325 5.327
potential_pw2rs 117 12.5 0.008 0.008 5.260 5.273
ot_mini 106 10.8 0.001 0.001 4.876 5.068
wfi_extrapolate 11 7.9 0.001 0.001 4.910 4.912
mp_alltoall_z22v 2000 17.9 4.287 4.820 4.287 4.820
transfer_rs2pw 479 10.8 0.009 0.011 3.735 4.818
xc_functional_eval 117 13.5 0.002 0.003 3.152 4.032
pbe_lda_eval 117 14.5 3.150 4.030 3.150 4.030
transfer_pw2rs 479 13.4 0.007 0.009 3.939 3.946
mp_waitany 14336 13.9 2.279 3.512 2.279 3.512
multiply_cannon_multrec 24420 15.5 2.147 3.298 2.156 3.309
qs_ot_get_derivative 106 11.8 0.001 0.001 3.122 3.291
yz_to_x 830 16.8 0.302 0.528 2.902 3.207
transfer_rs2pw_200 128 11.7 0.377 0.487 2.054 3.157
mp_alltoall_d11v 2144 13.6 1.701 2.983 1.701 2.983
rs_gather_matrices 117 12.5 0.036 0.041 1.481 2.749
x_to_yz 936 17.2 0.357 0.565 2.034 2.202
prepare_preconditioner 14 7.8 0.000 0.000 2.103 2.132
make_preconditioner 14 8.8 0.000 0.000 2.102 2.132
multiply_cannon_metrocomm4 22385 15.5 0.054 0.059 0.810 2.119
make_m2s 4070 13.5 0.053 0.058 1.968 2.083
mp_irecv_dv 61473 16.0 0.732 2.034 0.732 2.034
transfer_pw2rs_200 128 14.1 0.835 0.911 1.918 1.971
apply_preconditioner_dbcsr 120 12.8 0.000 0.000 1.634 1.842
apply_single 120 13.8 0.000 0.000 1.634 1.842
make_images 4070 14.5 0.117 0.130 1.593 1.753
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.600 1.744
ot_diis_step 106 11.8 0.005 0.005 1.721 1.721
qs_ot_get_derivative_taylor 89 12.9 0.002 0.003 1.529 1.676
mp_sum_l 9940 13.2 0.785 1.453 0.785 1.453
transfer_pw2rs_70 117 14.5 0.449 0.549 1.377 1.423
qs_ot_get_p 120 10.5 0.001 0.001 1.106 1.358
mp_sendrecv_dv 16497 12.9 1.201 1.270 1.201 1.270
qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.160 1.161
mp_sum_d 3825 11.6 0.782 1.152 0.782 1.152
make_full_single_inverse 14 9.8 0.001 0.001 1.115 1.144
pw_gather_p 947 15.5 0.935 1.120 0.935 1.120
transfer_rs2pw_70 117 11.9 0.384 0.446 1.055 1.096
build_core_ppl_forces 11 5.9 0.859 1.002 0.859 1.002
make_full_inverse_cholesky 14 9.8 0.000 0.000 0.940 0.952
cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.001 0.800 0.803
make_images_data 4070 15.5 0.040 0.049 0.632 0.742
build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.666 0.739
make_images_sizes 4070 15.5 0.004 0.004 0.471 0.735
mp_alltoall_i44 4070 16.5 0.468 0.731 0.468 0.731
pw_scatter_p 1053 16.2 0.672 0.714 0.672 0.714
qs_ot_get_orbitals 106 10.8 0.000 0.000 0.670 0.692
cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.614 0.690
calculate_dm_sparse 117 9.7 0.000 0.000 0.617 0.665
hybrid_alltoall_any 4213 16.4 0.042 0.089 0.514 0.631
mp_isendrecv_dv 16497 15.5 0.309 0.626 0.309 0.626
dbcsr_dot_sd 1125 12.2 0.040 0.048 0.318 0.587
fft_wrap_pw1pw2_70 234 14.2 0.045 0.058 0.486 0.568
transfer_pw2rs_30 117 14.5 0.108 0.116 0.508 0.531
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.447 0.497
transfer_rs2pw_30 117 11.9 0.068 0.071 0.490 0.496
mp_allgather_i34 2035 14.5 0.273 0.491 0.273 0.491
dbcsr_sym_m_v_mult 1269 12.5 0.016 0.022 0.455 0.460
cp_fm_cholesky_invert 14 10.8 0.445 0.451 0.445 0.451
arnoldi_generalized_ev 14 10.8 0.000 0.000 0.446 0.450
pw_derive 702 14.5 0.395 0.448 0.395 0.448
pw_copy 1404 13.3 0.392 0.431 0.392 0.431
qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.390 0.421
build_kinetic_matrix_low 22 6.9 0.387 0.418 0.390 0.421
build_core_ppl 11 7.9 0.355 0.415 0.355 0.415
parallel_gemm_fm 96 8.9 0.000 0.000 0.409 0.415
parallel_gemm_fm_cosma 96 9.9 0.409 0.414 0.409 0.414
gev_build_subspace 23 11.5 0.003 0.007 0.408 0.408
build_overlap_matrix_low 22 6.9 0.371 0.403 0.375 0.408
cp_fm_cholesky_decompose 28 10.5 0.399 0.403 0.399 0.403
copy_dbcsr_to_fm 143 10.8 0.002 0.003 0.309 0.400
make_basis_sm 14 9.3 0.000 0.001 0.373 0.376
dbcsr_make_images_dense 3364 14.9 0.031 0.033 0.276 0.368
mp_alltoall_i22 633 13.6 0.192 0.366 0.192 0.366
dbcsr_make_dense_low 8254 15.7 0.036 0.038 0.250 0.361
dbcsr_complete_redistribute 323 11.8 0.067 0.079 0.324 0.357
qs_ot_p2m_diag 19 11.0 0.003 0.004 0.342 0.344
calculate_rho_core 11 7.9 0.020 0.023 0.287 0.336
make_images_pack 4070 15.5 0.203 0.325 0.212 0.334
rs_grid_zero 139 14.6 0.301 0.320 0.301 0.320
make_dense_data 8254 16.7 0.175 0.277 0.197 0.309
pw_poisson_solve 117 10.5 0.046 0.049 0.294 0.295
cp_dbcsr_syevd 19 12.0 0.002 0.002 0.283 0.284
reorthogonalize_vectors 10 9.0 0.000 0.000 0.269 0.271
calculate_ecore_overlap 22 5.9 0.000 0.000 0.158 0.266
cp_fm_diag_elpa 19 13.0 0.000 0.000 0.256 0.256
cp_fm_redistribute_end 19 14.0 0.125 0.241 0.128 0.243
dbcsr_sym_m_v_mult_local_mm 1269 13.5 0.214 0.240 0.216 0.243
ot_scf_init 14 7.8 0.001 0.002 0.240 0.241
dbcsr_desymmetrize_deep 143 11.8 0.009 0.012 0.142 0.239
fft_wrap_pw1pw2_30 234 14.2 0.009 0.011 0.202 0.233
cp_fm_diag_elpa_base 19 14.0 0.110 0.222 0.114 0.229
build_core_ppnl_forces 11 5.9 0.207 0.228 0.207 0.228
copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.188 0.225
pw_axpy 1053 12.0 0.191 0.212 0.191 0.212
dbcsr_create_new 37103 15.1 0.124 0.132 0.190 0.203
integrate_v_core_rspace 11 7.9 0.018 0.019 0.185 0.191
qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.183 0.187
calculate_w_matrix_ot 11 6.9 0.000 0.001 0.183 0.187
rs_scatter_matrices 128 9.9 0.042 0.061 0.165 0.183
arnoldi_normal_ev 134 12.4 0.002 0.003 0.153 0.177
qs_create_task_list 11 7.9 0.000 0.000 0.156 0.160
generate_qs_task_list 11 8.9 0.078 0.094 0.156 0.160
mp_irecv_dm3 2048 13.9 0.072 0.158 0.072 0.158
pw_integral_ab 117 11.5 0.124 0.129 0.153 0.158
multiply_cannon_metrocomm2 18315 15.5 0.042 0.046 0.109 0.156
mp_sum_dv 7068 14.3 0.127 0.155 0.127 0.155
pw_zero 585 13.0 0.126 0.154 0.126 0.154
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.138 0.145
dbcsr_new_transposed 836 13.4 0.007 0.008 0.108 0.137
transfer_pw2rs_10 117 14.5 0.018 0.019 0.128 0.135
transfer_rs2pw_10 117 11.9 0.020 0.021 0.128 0.133
arnoldi_extremal 120 11.5 0.001 0.002 0.100 0.124
dbcsr_redistribute 167 14.9 0.005 0.007 0.089 0.122
-------------------------------------------------------------------------------

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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
MIN_PAIR_LIST_RADIUS -1
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
METHOD CHARGE_CONSTRAINED_PROJECTION
EXCH_SCALING_MODEL MERLOT
EXCH_CORRECTION_FUNC OPTX
&END
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
&HF_INFO ON
&END
&SCREENING
EPS_SCHWARZ 1.0E-08
SCREEN_ON_INITIAL_P .TRUE.
&END
&MEMORY
MAX_MEMORY 500
EPS_STORAGE_SCALING 0.01
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 5.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 0.25
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-HYB-GTH-q1
BASIS_SET AUX_FIT admm-dz-q1
POTENTIAL GTH-HYB-q1
&END KIND
&KIND O
BASIS_SET ORB TZVP-MOLOPT-HYB-GTH-q6
BASIS_SET AUX_FIT admm-dz-q6
POTENTIAL GTH-HYB-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

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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]: 349
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 3831517656
HFX_MEM_INFO| Number of sph. ERI's calculated: 1313217004
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1298991352
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]: 2217
HFX_MEM_INFO| Whereof max-vals [MiB]: 194
HFX_MEM_INFO| Total compression factor ERI's RAM: 4.47
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]: 349
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.110123863493E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 91.364253 130.573164
MD| Energy drift per atom [K] -0.138320451453E+01 -0.572168334182E+00
MD| Potential energy [hartree] -0.110151044271E+04 -0.110148923645E+04
MD| Kinetic energy [hartree] 0.271807777884E+00 0.251089492272E+00
MD| Temperature [K] 299.581171 276.745885
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 350
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.031 1306.096 1306.177
qs_mol_dyn_low 1 2.0 0.005 0.005 1305.737 1305.818
qs_forces 11 3.9 0.002 0.002 1305.679 1305.760
rebuild_ks_matrix 115 8.5 0.000 0.001 1257.918 1257.983
qs_ks_build_kohn_sham_matrix 115 9.5 0.025 0.029 1257.918 1257.983
hfx_ks_matrix 115 10.5 0.006 0.006 1164.668 1164.740
qs_energies 11 4.9 0.001 0.001 1130.980 1131.048
scf_env_do_scf 11 5.9 0.001 0.002 1125.267 1125.336
qs_ks_update_qs_env 117 7.8 0.002 0.002 1085.045 1085.113
integrate_four_center 115 11.5 0.190 0.558 1082.420 1082.487
integrate_four_center_main 115 12.5 0.072 0.078 1033.483 1053.688
integrate_four_center_bin 7360 13.5 1033.411 1053.615 1033.411 1053.615
velocity_verlet 10 3.0 0.002 0.002 1004.733 1004.796
scf_env_do_scf_inner_loop 104 6.8 0.003 0.008 790.874 790.923
init_scf_loop 13 6.8 0.000 0.001 334.374 334.395
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 172.912 172.927
derivatives_four_center 11 8.9 0.009 0.390 82.190 82.195
derivatives_four_center_main 11 9.9 0.015 0.016 72.142 72.147
derivatives_four_center_bin 727 10.9 70.036 71.221 70.036 71.221
mp_sync 706 13.3 34.058 53.657 34.058 53.657
calculate_rho_elec 230 10.2 0.075 0.096 45.346 45.373
sum_up_and_integrate 115 10.5 0.067 0.087 44.739 44.747
integrate_v_rspace 230 11.5 0.007 0.008 44.655 44.670
grid_collocate_task_list 230 11.2 33.703 34.709 33.703 34.709
grid_integrate_task_list 230 12.5 31.455 33.860 31.455 33.860
qs_rho_update_rho_low 115 7.9 0.001 0.001 32.317 32.344
pw_transfer 4036 13.3 0.383 0.452 23.488 23.869
fft_wrap_pw1pw2 3806 14.4 0.052 0.059 23.037 23.374
hfx_load_balance 2 11.5 0.003 0.003 22.014 22.016
fft_wrap_pw1pw2_200 2426 15.7 3.297 4.009 21.633 22.009
qs_vxc_create 230 10.5 0.006 0.007 21.691 21.693
xc_vxc_pw_create 230 11.5 0.180 0.242 21.685 21.687
fft3d_ps 3806 16.4 7.795 9.263 16.540 17.422
admm_mo_calc_rho_aux 115 10.5 0.002 0.002 15.406 15.475
xc_pw_derive 1380 13.5 0.014 0.016 14.459 14.722
xc_rho_set_and_dset_create 230 12.5 0.196 0.253 11.238 12.668
integrate_four_center_load 115 12.5 0.001 0.001 12.607 12.611
density_rs2pw 230 11.2 0.013 0.015 11.125 12.010
dbcsr_multiply_generic 2192 12.6 0.094 0.100 11.016 11.610
hfx_load_balance_bin 2 12.5 10.656 11.002 10.656 11.002
hfx_load_balance_count 2 12.5 10.657 10.999 10.657 10.999
potential_pw2rs 230 12.5 0.015 0.016 10.230 10.256
xc_pw_divergence 230 12.5 0.007 0.008 9.898 10.133
mp_waitall_1 223595 16.4 7.746 9.779 7.746 9.779
derivatives_four_center_load 11 9.9 0.000 0.000 9.451 9.454
multiply_cannon 2192 13.6 0.183 0.226 7.886 8.864
qs_scf_new_mos 104 7.8 0.001 0.001 8.616 8.661
qs_scf_loop_do_ot 104 8.8 0.001 0.001 8.615 8.660
multiply_cannon_loop 2192 14.6 0.128 0.139 7.218 8.223
mp_alltoall_z22v 3806 18.4 7.266 8.189 7.266 8.189
ot_scf_mini 104 9.8 0.002 0.003 8.060 8.082
parallel_gemm_fm 884 12.0 0.003 0.003 7.712 7.819
parallel_gemm_fm_cosma 884 13.0 7.710 7.817 7.710 7.817
transfer_pw2rs 931 13.5 0.013 0.018 7.504 7.508
transfer_rs2pw 931 12.2 0.018 0.024 6.625 7.470
admm_mo_merge_ks_matrix 115 10.5 0.001 0.001 6.655 6.660
merge_ks_matrix_none 115 11.5 0.010 0.011 6.654 6.659
yz_to_x 1621 17.3 0.602 1.049 5.020 5.540
multiply_cannon_metrocomm3 26304 15.6 0.059 0.067 3.882 5.530
xc_functional_eval 345 13.5 1.114 1.436 4.201 5.435
ot_mini 104 10.8 0.001 0.001 4.820 4.825
mp_waitany 26992 14.7 3.532 4.622 3.532 4.622
mp_alltoall_d11v 7109 14.1 3.671 4.600 3.671 4.600
init_scf_run 11 5.9 0.000 0.001 4.333 4.333
scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.332 4.333
transfer_rs2pw_200 241 13.0 0.811 1.040 3.273 4.168
pbe_lda_eval 115 14.5 3.087 4.005 3.087 4.005
wfi_extrapolate 11 7.9 0.001 0.001 3.945 3.945
rs_gather_matrices 230 12.5 0.055 0.062 2.943 3.865
x_to_yz 1725 17.5 0.648 1.053 3.474 3.739
transfer_pw2rs_200 241 14.3 1.558 1.656 3.557 3.602
multiply_cannon_multrec 26304 15.6 2.186 3.339 2.197 3.350
mp_sum_lv 61 6.0 2.091 3.272 2.091 3.272
qs_ot_get_derivative 104 11.8 0.001 0.001 3.060 3.082
transfer_pw2rs_70 230 14.5 0.908 1.045 2.654 2.715
mp_sendrecv_dv 32430 14.2 2.396 2.572 2.396 2.572
pw_gather_p 1851 16.2 1.840 2.312 1.840 2.312
mp_sum_l 10749 13.3 1.334 2.166 1.334 2.166
transfer_rs2pw_70 230 13.2 0.760 0.872 2.098 2.163
make_m2s 4384 13.6 0.059 0.062 2.013 2.140
multiply_cannon_metrocomm4 24112 15.6 0.058 0.063 0.834 2.118
prepare_preconditioner 13 7.8 0.000 0.000 2.053 2.054
make_preconditioner 13 8.8 0.000 0.000 2.053 2.054
mp_irecv_dv 75995 16.0 0.786 2.052 0.786 2.052
copy_dbcsr_to_fm 631 11.6 0.012 0.016 1.596 1.965
apply_preconditioner_dbcsr 117 12.8 0.000 0.000 1.628 1.835
apply_single 117 13.8 0.000 0.000 1.628 1.834
make_images 4384 14.6 0.125 0.138 1.597 1.765
ot_diis_step 104 11.8 0.005 0.005 1.727 1.727
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.603 1.724
dbcsr_complete_redistribute 1402 12.8 0.393 0.436 1.578 1.636
mp_isendrecv_dv 43757 15.0 0.815 1.624 0.815 1.624
qs_ot_get_derivative_taylor 87 12.9 0.002 0.002 1.482 1.501
mp_sum_d 4613 11.9 1.022 1.486 1.022 1.486
qs_ot_get_p 117 10.6 0.001 0.001 1.171 1.426
-------------------------------------------------------------------------------

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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 800
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL
&MGGA_X_R2SCAN
&END
&MGGA_C_R2SCAN
&END
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
POTENTIAL GTH-MGGA-q1
&END KIND
&KIND O
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6
POTENTIAL GTH-MGGA-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

164
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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
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.110101136939E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 19.175876 24.825771
MD| Energy drift per atom [K] -0.129279868774E+01 -0.441960124962E+00
MD| Potential energy [hartree] -0.110128217795E+04 -0.110126151501E+04
MD| Kinetic energy [hartree] 0.270808556930E+00 0.250657908968E+00
MD| Temperature [K] 298.479849 276.270202
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 295
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.035 248.509 248.533
qs_mol_dyn_low 1 2.0 0.004 0.006 248.264 248.288
qs_forces 11 3.9 0.002 0.002 248.208 248.232
qs_energies 11 4.9 0.001 0.001 226.614 226.635
scf_env_do_scf 11 5.9 0.000 0.002 216.095 216.116
scf_env_do_scf_inner_loop 106 6.8 0.003 0.008 197.841 197.861
velocity_verlet 10 3.0 0.001 0.002 197.710 197.730
rebuild_ks_matrix 117 8.5 0.000 0.001 149.937 150.138
qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.026 149.937 150.138
qs_ks_update_qs_env 119 7.8 0.001 0.002 129.715 129.897
sum_up_and_integrate 117 10.5 0.246 0.300 88.342 88.373
integrate_v_rspace 234 11.5 0.009 0.011 88.096 88.161
qs_rho_update_rho_low 117 7.9 0.001 0.002 82.960 82.991
calculate_rho_elec 234 8.9 0.219 0.245 82.959 82.989
grid_integrate_task_list 234 12.5 64.781 67.099 64.781 67.099
grid_collocate_task_list 234 9.9 57.123 58.477 57.123 58.477
pw_transfer 3287 12.5 0.389 0.462 54.419 57.003
fft_wrap_pw1pw2 3053 13.6 0.052 0.057 53.609 56.225
qs_vxc_create 117 10.5 0.003 0.004 54.738 54.939
xc_vxc_pw_create 117 11.5 0.339 0.440 54.735 54.936
fft_wrap_pw1pw2_400 1649 14.9 9.733 10.332 50.474 53.044
fft3d_ps 3053 15.6 18.660 20.539 35.075 38.116
xc_rho_set_and_dset_create 117 12.5 0.362 0.465 35.210 38.051
xc_pw_derive 702 13.5 0.013 0.014 26.314 29.454
density_rs2pw 234 9.9 0.016 0.018 24.802 26.421
xc_functional_eval 234 13.5 0.003 0.004 22.784 25.560
libxc_lda_eval 234 14.5 22.775 25.551 22.781 25.557
xc_pw_divergence 117 12.5 0.008 0.010 18.617 21.497
potential_pw2rs 234 12.5 0.026 0.028 20.300 20.367
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 20.266 20.284
init_scf_loop 13 6.8 0.000 0.000 18.236 18.238
mp_alltoall_z22v 3053 17.6 11.155 16.315 11.155 16.315
yz_to_x 1298 16.3 2.809 3.372 10.005 13.881
dbcsr_multiply_generic 2100 12.6 0.084 0.091 11.081 11.452
transfer_pw2rs 947 13.5 0.022 0.029 11.393 11.422
transfer_rs2pw 947 10.9 0.024 0.032 9.410 10.712
qs_scf_new_mos 106 7.8 0.001 0.001 8.850 9.058
qs_scf_loop_do_ot 106 8.8 0.001 0.001 8.850 9.057
init_scf_run 11 5.9 0.000 0.001 8.990 8.990
scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.989 8.990
multiply_cannon 2100 13.6 0.168 0.205 7.847 8.792
mp_waitany 21076 14.1 6.976 8.702 6.976 8.702
ot_scf_mini 106 9.8 0.002 0.003 8.287 8.457
wfi_extrapolate 11 7.9 0.001 0.001 8.176 8.177
multiply_cannon_loop 2100 14.6 0.121 0.136 7.193 8.151
mp_waitall_1 193828 16.5 6.071 7.865 6.071 7.865
x_to_yz 1287 17.0 2.172 2.591 6.081 6.714
transfer_rs2pw_400 245 11.8 2.018 2.410 5.240 6.640
transfer_pw2rs_400 245 14.3 3.113 3.223 6.056 6.232
mp_alltoall_d11v 2347 13.5 3.255 6.047 3.255 6.047
rs_gather_matrices 234 12.5 0.077 0.086 2.976 5.759
multiply_cannon_metrocomm3 25200 15.6 0.058 0.065 3.915 5.550
ot_mini 106 10.8 0.001 0.001 5.040 5.230
pw_gather_p 1532 15.1 4.683 4.962 4.683 4.962
pw_scatter_p 1521 16.1 3.732 3.975 3.732 3.975
qs_ot_get_derivative 106 11.8 0.001 0.001 3.259 3.426
multiply_cannon_multrec 25200 15.6 2.161 3.301 2.171 3.311
transfer_pw2rs_140 234 14.5 1.279 1.371 3.086 3.229
fft_wrap_pw1pw2_140 468 14.2 0.277 0.323 2.239 2.576
mp_sum_d 3889 11.5 1.392 2.304 1.392 2.304
transfer_rs2pw_140 234 11.9 1.035 1.116 2.178 2.274
pw_derive 702 14.5 2.133 2.199 2.133 2.199
multiply_cannon_metrocomm4 23100 15.6 0.057 0.061 0.817 2.183
mp_irecv_dv 65990 16.0 0.777 2.131 0.777 2.131
make_m2s 4200 13.6 0.056 0.059 1.991 2.091
prepare_preconditioner 13 7.8 0.000 0.000 2.021 2.047
make_preconditioner 13 8.8 0.000 0.000 2.021 2.047
transfer_pw2rs_50 234 14.5 0.411 0.472 1.728 1.881
apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.633 1.840
apply_single 119 13.8 0.000 0.000 1.633 1.840
pw_copy 1872 13.4 1.735 1.837 1.735 1.837
qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.634 1.775
make_images 4200 14.6 0.120 0.134 1.599 1.755
ot_diis_step 106 11.8 0.005 0.005 1.745 1.745
mp_sendrecv_dv 21996 12.9 1.599 1.655 1.599 1.655
mp_sum_l 10276 13.2 0.815 1.497 0.815 1.497
transfer_rs2pw_50 234 11.9 0.275 0.321 1.446 1.474
pw_axpy 1521 11.7 1.400 1.461 1.400 1.461
rs_grid_zero 490 15.3 1.388 1.420 1.388 1.420
qs_ot_get_p 119 10.6 0.001 0.001 1.161 1.412
qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.330 1.330
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.185 1.285
pw_poisson_solve 117 10.5 0.230 0.251 1.164 1.165
make_full_single_inverse 13 9.8 0.001 0.001 1.084 1.110
make_full_inverse_cholesky 13 9.8 0.000 0.000 0.893 0.904
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.776 0.812
cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 0.788 0.792
fft_wrap_pw1pw2_50 468 14.2 0.045 0.055 0.588 0.763
make_images_sizes 4200 15.6 0.004 0.004 0.473 0.743
make_images_data 4200 15.6 0.041 0.050 0.630 0.741
mp_alltoall_i44 4200 16.6 0.469 0.739 0.469 0.739
qs_ot_get_orbitals 106 10.8 0.000 0.000 0.685 0.708
mp_irecv_dm3 5748 14.1 0.336 0.688 0.336 0.688
calculate_rho_core 11 7.9 0.051 0.058 0.647 0.681
cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.603 0.680
calculate_dm_sparse 117 9.7 0.000 0.001 0.627 0.673
build_core_ppl_forces 11 5.9 0.547 0.631 0.547 0.631
hybrid_alltoall_any 4338 16.5 0.043 0.088 0.513 0.618
dbcsr_dot_sd 1134 12.2 0.036 0.044 0.330 0.598
build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.512 0.573
pw_zero 702 12.6 0.517 0.564 0.517 0.564
transfer_rs2pw_20 234 11.9 0.093 0.100 0.522 0.541
mp_isendrecv_dv 21996 15.5 0.318 0.523 0.318 0.523
transfer_pw2rs_20 234 14.5 0.090 0.108 0.501 0.515
pw_integral_ab 117 11.5 0.395 0.415 0.474 0.508
mp_allgather_i34 2100 14.6 0.282 0.501 0.282 0.501
dbcsr_sym_m_v_mult 1206 12.5 0.016 0.021 0.458 0.463
arnoldi_generalized_ev 13 10.8 0.000 0.000 0.452 0.456
qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.424 0.454
cp_fm_cholesky_invert 13 10.8 0.422 0.427 0.422 0.427
parallel_gemm_fm 95 8.9 0.000 0.000 0.411 0.417
parallel_gemm_fm_cosma 95 9.9 0.411 0.417 0.411 0.417
gev_build_subspace 22 11.5 0.003 0.008 0.413 0.414
copy_dbcsr_to_fm 138 10.8 0.002 0.003 0.303 0.393
dbcsr_make_images_dense 3508 14.9 0.033 0.034 0.288 0.388
cp_fm_cholesky_decompose 26 10.6 0.379 0.382 0.379 0.382
dbcsr_make_dense_low 8616 15.8 0.037 0.040 0.259 0.377
qs_ot_p2m_diag 19 11.0 0.003 0.004 0.367 0.370
build_kinetic_matrix_low 22 6.9 0.329 0.363 0.332 0.366
mp_alltoall_i22 619 13.6 0.195 0.363 0.195 0.363
build_overlap_matrix_low 22 6.9 0.317 0.352 0.320 0.356
make_basis_sm 13 9.4 0.000 0.001 0.352 0.355
dbcsr_complete_redistribute 312 11.8 0.064 0.076 0.315 0.344
rs_scatter_matrices 256 9.9 0.084 0.113 0.309 0.334
make_dense_data 8616 16.8 0.180 0.287 0.204 0.321
make_images_pack 4200 15.6 0.201 0.310 0.210 0.320
integrate_v_core_rspace 11 7.9 0.040 0.047 0.306 0.318
cp_dbcsr_syevd 19 12.0 0.002 0.002 0.304 0.304
pw_scale 468 12.0 0.244 0.297 0.244 0.297
fft_wrap_pw1pw2_20 468 14.2 0.012 0.014 0.256 0.285
build_core_ppl 11 7.9 0.244 0.280 0.244 0.280
cp_fm_diag_elpa 19 13.0 0.000 0.000 0.276 0.277
reorthogonalize_vectors 10 9.0 0.000 0.000 0.269 0.272
cp_fm_redistribute_end 19 14.0 0.135 0.261 0.137 0.263
-------------------------------------------------------------------------------