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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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