StartDate: 2020-07-11 11:13:53+00:00 CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-scaling... image not found. #################### Building Image cp2k-scaling #################### Dockerfile: /tools/docker/Dockerfile.test_scaling Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> e41ad155c311 Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> f798f5eff992 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> 849b1f3e27e7 Step 6/9 : COPY ./scripts/install_scaling.sh . ---> Using cache ---> 9bfd0438505a Step 7/9 : RUN ./install_scaling.sh ---> Using cache ---> e4a006823db9 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_scaling.sh ./ ---> d325425fb2fb Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_scaling.sh"] ---> Running in 1d0ea340b3c0 Removing intermediate container 1d0ea340b3c0 ---> f7be7dbed743 Successfully built f7be7dbed743 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-scaling-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-scaling... done. #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== SIRIUS 6.5.4, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v6.5.4 Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-8x1.out Final total energy: -550.50556087859036 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.009 104.485 104.486 qs_mol_dyn_low 1 2.0 0.005 0.006 104.331 104.336 qs_forces 11 3.9 0.001 0.001 104.270 104.271 qs_energies 11 4.9 0.001 0.001 97.418 97.419 scf_env_do_scf 11 5.9 0.001 0.001 87.074 87.075 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 78.406 78.407 velocity_verlet 10 3.0 0.001 0.001 63.074 63.081 qs_rho_update_rho 116 7.6 0.001 0.001 53.845 53.848 calculate_rho_elec 116 8.6 48.699 49.347 53.844 53.847 rebuild_ks_matrix 116 8.3 0.001 0.001 30.785 30.794 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 30.785 30.794 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.106 27.115 sum_up_and_integrate 116 10.3 0.033 0.034 26.083 26.093 integrate_v_rspace_low 116 11.3 22.455 22.724 26.049 26.059 init_scf_loop 11 6.9 0.000 0.000 8.659 8.659 init_scf_run 11 5.9 0.000 0.001 7.297 7.297 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.297 7.297 wfi_extrapolate 11 7.9 0.001 0.001 6.713 6.713 dbcsr_multiply_generic 2150 12.4 0.100 0.101 6.320 6.327 pw_transfer 1403 11.6 0.079 0.081 5.992 6.058 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.791 5.855 prepare_preconditioner 11 7.9 0.000 0.000 5.662 5.664 make_preconditioner 11 8.9 0.000 0.000 5.662 5.664 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.577 5.591 density_rs2pw 116 9.6 0.006 0.006 4.693 5.500 qs_scf_new_mos 105 7.5 0.001 0.001 5.450 5.465 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.450 5.464 cp_fm_cholesky_invert 11 10.9 5.280 5.296 5.280 5.296 fft_wrap_pw1pw2_140 475 13.2 0.414 0.424 5.117 5.215 ot_scf_mini 105 9.5 0.002 0.002 4.972 4.978 fft3d_ps 1171 14.6 2.740 2.850 3.956 4.001 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.752 3.753 rs_pw_transfer 950 11.9 0.013 0.013 2.856 3.711 multiply_cannon 2150 13.4 0.168 0.170 3.574 3.635 multiply_cannon_loop 2150 14.4 0.073 0.075 3.127 3.155 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.950 3.076 ot_mini 105 10.5 0.001 0.001 2.947 2.954 potential_pw2rs 116 12.3 0.008 0.009 2.571 2.575 rs_pw_transfer_RS2PW_140 127 11.5 0.313 0.328 1.601 2.461 mp_waitany 3048 13.7 1.514 2.362 1.514 2.362 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.345 2.346 cp_gemm 81 9.0 0.000 0.000 2.268 2.270 cp_gemm_fm_gemm 81 10.0 0.000 0.000 2.268 2.270 cp_fm_gemm 81 11.0 2.268 2.269 2.268 2.269 multiply_cannon_multrec 8600 15.4 1.949 2.004 1.962 2.017 make_m2s 4300 13.4 0.058 0.060 1.904 1.941 qs_ot_get_derivative 105 11.5 0.001 0.001 1.813 1.820 mp_waitall_1 91634 16.6 1.586 1.726 1.586 1.726 build_core_ppl_forces 11 5.9 1.612 1.721 1.612 1.721 qs_vxc_create 116 10.3 0.002 0.002 1.531 1.561 xc_vxc_pw_create 116 11.3 0.092 0.096 1.529 1.559 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.488 1.551 make_images 4300 14.4 0.187 0.191 1.373 1.404 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.297 1.361 xc_functional_eval 116 13.3 1.265 1.331 1.265 1.331 ot_diis_step 105 11.5 0.004 0.004 1.126 1.126 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.049 1.053 apply_single 116 13.6 0.000 0.000 1.049 1.052 build_core_ppl 11 7.9 0.952 1.008 0.952 1.008 mp_alltoall_d11v 2106 13.8 0.732 0.913 0.732 0.913 rs_distribute_matrix 127 12.1 0.149 0.157 0.723 0.905 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.790 0.866 multiply_cannon_metrocomm3 8600 15.4 0.024 0.024 0.794 0.839 rs_pw_transfer_PW2RS_140 127 13.9 0.366 0.385 0.777 0.797 qs_ot_get_p 116 10.4 0.001 0.001 0.774 0.777 mp_alltoall_z22v 1171 16.6 0.677 0.776 0.677 0.776 pw_scatter_p 580 15.2 0.747 0.756 0.747 0.756 build_kinetic_matrix_low 22 6.9 0.649 0.688 0.660 0.700 mp_sum_d 4062 12.0 0.461 0.689 0.461 0.689 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.682 0.683 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.682 0.683 build_overlap_matrix_low 22 6.9 0.638 0.670 0.649 0.681 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.674 0.680 x_to_yz 580 16.1 0.302 0.321 0.616 0.637 pw_gather_p 591 14.1 0.613 0.635 0.613 0.635 yz_to_x 591 15.1 0.221 0.244 0.584 0.631 make_images_data 4300 15.4 0.046 0.049 0.541 0.581 calculate_dm_sparse 116 9.5 0.001 0.001 0.537 0.548 dbcsr_finalize 5314 13.6 0.043 0.043 0.478 0.527 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.521 0.522 pw_poisson_solve 116 10.3 0.159 0.162 0.521 0.521 qs_create_task_list 11 7.9 0.000 0.000 0.509 0.511 generate_qs_task_list 11 8.9 0.268 0.295 0.508 0.511 fft_wrap_pw1pw2_50 232 14.0 0.038 0.039 0.487 0.509 hybrid_alltoall_any 4453 16.3 0.112 0.214 0.453 0.488 build_core_ppnl_forces 11 5.9 0.423 0.457 0.423 0.457 dbcsr_merge_all 2873 14.7 0.150 0.188 0.404 0.453 make_basis_sm 11 9.8 0.000 0.000 0.445 0.448 dbcsr_make_dense_low 7309 15.5 0.043 0.043 0.425 0.443 dbcsr_make_images_dense 3718 14.7 0.032 0.033 0.404 0.422 reorthogonalize_vectors 10 9.0 0.000 0.000 0.399 0.401 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.385 0.386 make_dense_data 7309 16.5 0.299 0.315 0.364 0.382 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.371 0.372 calculate_rho_core 11 7.9 0.032 0.035 0.275 0.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.315 0.319 rs_grid_zero 602 10.7 0.308 0.317 0.308 0.317 make_images_pack 4300 15.4 0.288 0.295 0.300 0.307 calculate_ecore_overlap 22 5.9 0.000 0.000 0.151 0.303 qs_ot_p2m_diag 50 11.0 0.009 0.010 0.300 0.301 pw_copy 928 12.7 0.280 0.282 0.280 0.282 distribute_tasks 11 9.9 0.087 0.091 0.240 0.265 multiply_cannon_metrocomm1 8600 15.4 0.010 0.011 0.222 0.262 dbcsr_complete_redistribute 329 12.2 0.094 0.100 0.238 0.251 mp_sum_l 10230 13.5 0.221 0.237 0.221 0.237 pw_integral_ab 116 11.3 0.192 0.192 0.221 0.225 dbcsr_create_new 30599 14.9 0.148 0.152 0.217 0.223 rs_pw_transfer_PW2RS_50 116 14.3 0.099 0.101 0.190 0.207 make_images_sizes 4300 15.4 0.005 0.005 0.163 0.202 mp_alltoall_i44 4300 16.4 0.158 0.197 0.158 0.197 rs_scatter_matrix 116 9.6 0.072 0.087 0.193 0.197 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.185 0.185 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.180 0.184 mp_allgather_i34 2150 14.4 0.111 0.174 0.111 0.174 arnoldi_extremal 116 11.4 0.001 0.001 0.173 0.174 arnoldi_normal_ev 116 12.4 0.002 0.002 0.172 0.173 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.154 0.170 rs_pw_transfer_RS2PW_50 116 11.6 0.085 0.087 0.160 0.163 dbcsr_dot_sd 1166 11.9 0.094 0.097 0.157 0.161 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.155 0.155 cp_fm_diag_elpa_base 50 14.0 0.149 0.151 0.154 0.155 fft_wrap_pw1pw2_20 232 14.0 0.010 0.011 0.144 0.154 cp_fm_cholesky_decompose 22 10.9 0.139 0.150 0.139 0.150 pw_axpy 580 10.6 0.145 0.148 0.145 0.148 ot_scf_init 11 7.9 0.001 0.001 0.129 0.130 dbcsr_make_dense 1732 13.9 0.007 0.008 0.122 0.125 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.122 0.124 build_subspace 116 13.4 0.007 0.007 0.122 0.123 dbcsr_add_d 1679 12.8 0.002 0.002 0.119 0.122 build_core_ppnl 11 7.9 0.110 0.121 0.110 0.121 tree_to_linear_d 936 14.8 0.113 0.121 0.113 0.121 dbcsr_add_anytype 1679 13.8 0.038 0.040 0.117 0.120 dbcsr_copy 2125 11.8 0.080 0.081 0.114 0.116 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.013 0.109 0.110 dbcsr_special_finalize 6450 15.4 0.015 0.015 0.107 0.109 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.097 0.103 dbcsr_data_copy_aa2 1079 14.1 0.092 0.098 0.092 0.098 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.079 0.096 dbcsr_make_undense 1732 13.9 0.058 0.059 0.094 0.096 load_balance_distributed 11 10.9 0.000 0.000 0.070 0.094 dbcsr_iterator_start 32895 15.9 0.078 0.079 0.091 0.093 compute_load_list 22 11.9 0.027 0.028 0.068 0.092 calculate_first_density_matrix 1 7.0 0.000 0.000 0.087 0.087 get_current_loads 110 11.7 0.021 0.022 0.061 0.085 mp_alltoall_i22 621 13.8 0.062 0.085 0.062 0.085 cp_fm_upper_to_full 72 14.2 0.065 0.083 0.065 0.083 quick_finalize 7759 16.2 0.031 0.032 0.078 0.081 dbcsr_make_untransposed_blocks 2581 13.3 0.065 0.071 0.074 0.080 integrate_v_core_rspace 11 7.9 0.010 0.010 0.077 0.079 create_qs_kind_set 1 2.0 0.000 0.000 0.073 0.074 read_qs_kind 2 3.0 0.017 0.018 0.073 0.074 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.072 0.072 calculate_ptrace_kp 232 9.3 0.001 0.001 0.071 0.072 mp_alltoall_l 121 12.6 0.040 0.066 0.040 0.066 dbcsr_destroy 29596 14.1 0.041 0.041 0.063 0.065 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.062 0.062 qs_init_subsys 1 2.0 0.001 0.001 0.061 0.061 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.059 0.060 dbcsr_data_release 153832 16.1 0.057 0.060 0.057 0.060 create_local_tasks 11 10.9 0.034 0.036 0.058 0.059 qs_env_setup 1 3.0 0.000 0.000 0.059 0.059 dbcsr_iterator_stop 32895 15.9 0.051 0.052 0.058 0.059 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.058 0.059 pw_env_rebuild 1 5.0 0.000 0.000 0.058 0.059 parser_read_line 2733 4.0 0.001 0.001 0.056 0.056 mp_sum_dm 460 4.9 0.049 0.056 0.049 0.056 dbcsr_sort_indices 13198 16.5 0.052 0.055 0.052 0.055 parser_read_line_low 5 5.0 0.008 0.049 0.055 0.055 md_write_output 11 3.9 0.005 0.037 0.008 0.055 dbcsr_make_index_exist 30599 15.9 0.054 0.054 0.054 0.054 md_output 10 3.0 0.000 0.000 0.009 0.053 setup_buffer_matrices 4300 14.4 0.014 0.014 0.051 0.053 broadcast_input_information 5 6.0 0.000 0.000 0.046 0.052 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.051 0.052 dbcsr_desymmetrize_deep 153 12.3 0.014 0.015 0.048 0.052 update_particle_set 20 4.0 0.000 0.000 0.044 0.050 pw_grid_setup 4 6.0 0.000 0.000 0.050 0.050 pw_grid_setup_internal 4 7.0 0.001 0.001 0.050 0.050 multiply_cannon_metrocomm4 6450 15.4 0.023 0.024 0.049 0.050 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.048 0.049 mp_bcast_i 105 3.0 0.042 0.048 0.042 0.048 pw_zero 116 10.6 0.047 0.048 0.047 0.048 dbcsr_data_new 82567 15.7 0.046 0.047 0.046 0.047 setup_rec_index_2d 4300 14.4 0.046 0.046 0.046 0.046 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.028 0.029 0.043 0.046 dbcsr_new_transposed 933 13.3 0.009 0.010 0.043 0.045 rs_pw_transfer_PW2RS_20 116 14.3 0.024 0.024 0.042 0.044 merge_index 2873 15.7 0.040 0.043 0.040 0.043 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.041 0.042 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.039 0.041 mp_sum_dv 6489 15.2 0.035 0.040 0.035 0.040 mp_isend_dv 18259 16.3 0.036 0.040 0.036 0.040 dbcsr_fill_wm_from_matrix 431 13.9 0.034 0.036 0.036 0.037 fft_wrap_pw1pw2_10 232 14.0 0.003 0.004 0.034 0.037 dbcsr_set 4138 14.9 0.004 0.004 0.034 0.035 pw_grid_sort 4 8.0 0.023 0.024 0.033 0.035 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.028 0.033 dbcsr_zero 4236 15.8 0.030 0.031 0.030 0.031 multiply_cannon_metrocomm2 4300 15.4 0.013 0.014 0.028 0.028 dbcsr_make_dists_dense 1859 13.7 0.021 0.021 0.026 0.027 mp_bcast_b 1781 13.7 0.020 0.026 0.020 0.026 dbcsr_switch_data_area 18430 16.4 0.017 0.018 0.024 0.025 mp_alltoall_l11v 11 11.9 0.023 0.025 0.023 0.025 dbcsr_make_index_list 6450 14.4 0.024 0.024 0.024 0.024 dbcsr_reserve_blocks 728 14.3 0.018 0.020 0.022 0.024 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.013 0.022 0.023 dbcsr_merge_single_wm 836 14.5 0.008 0.008 0.022 0.022 mp_isendrecv_dv 4872 14.0 0.021 0.022 0.021 0.022 arnoldi_init 116 13.4 0.001 0.002 0.021 0.022 dbcsr_work_create 11448 14.8 0.016 0.016 0.021 0.022 external_control 115 7.1 0.000 0.001 0.014 0.021 mp_isend_iv 22059 16.4 0.019 0.020 0.019 0.020 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.016 0.019 0.020 build_neighbor_lists_sab_all 11 7.9 0.019 0.019 0.019 0.019 dbcsr_redistribute 139 14.6 0.005 0.005 0.018 0.019 mp_sum_b 3751 13.7 0.018 0.018 0.018 0.018 dbcsr_copy_into_existing 22 7.9 0.017 0.018 0.017 0.018 write_trajectory 44 4.9 0.001 0.001 0.003 0.017 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.009 0.016 0.017 dbcsr_work_destroy_all 11448 15.7 0.013 0.013 0.017 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 mp_irecv_dv 18766 16.3 0.013 0.016 0.013 0.016 write_particle_coordinates 11 5.9 0.002 0.016 0.002 0.016 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 copy_dbcsr_to_fm_bc 153 12.3 0.014 0.014 0.014 0.015 load_balance_replicated 11 10.9 0.005 0.005 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 pw_scale 116 10.3 0.012 0.014 0.012 0.014 build_neighbor_lists_sab_orb 11 7.9 0.013 0.014 0.013 0.014 dbcsr_iterator_seek 32895 16.9 0.013 0.013 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.004 0.013 0.013 dbcsr_cholesky_invert 11 12.9 0.006 0.007 0.013 0.013 fill_hash_tables 2150 16.4 0.012 0.012 0.012 0.012 dbcsr_sort_data 836 15.5 0.012 0.012 0.012 0.012 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.011 0.011 cp_fm_create 225 11.7 0.009 0.011 0.009 0.011 mp_irecv_iv 22070 16.4 0.009 0.011 0.009 0.011 sort_shells 4 9.0 0.010 0.011 0.010 0.011 pw_grid_assign 4 8.0 0.010 0.010 0.010 0.010 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.010 0.010 mp_bcast_dv 1666 16.0 0.006 0.010 0.006 0.010 create_fast_col_vec_access_d 1666 16.0 0.006 0.006 0.009 0.010 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.010 0.008 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.009 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 dbcsr_make_dbcsr_index 13363 16.4 0.009 0.009 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.008 0.009 mp_cart_create 158 13.2 0.007 0.009 0.007 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.008 0.007 0.008 cp_fm_triangular_multiply 11 10.8 0.006 0.008 0.006 0.008 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 get_fft_scratch 1172 15.6 0.006 0.007 0.006 0.007 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.007 dbcsr_get_data_size_used 4998 14.8 0.007 0.007 0.007 0.007 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.006 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 mp_bcast_am 5 7.0 0.004 0.005 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.005 mp_max_l 22 1.8 0.005 0.005 0.005 0.005 pw_grid_remap 4 8.0 0.002 0.003 0.005 0.005 transpose_index_local 933 14.3 0.003 0.003 0.004 0.005 mp_cart_sub 308 13.3 0.005 0.005 0.005 0.005 mp_bcast_av 557 1.0 0.002 0.002 0.004 0.005 topology_control 1 2.0 0.002 0.002 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 mp_maxloc_dv 1115 1.0 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.003 0.003 mp_sum_im3 4 9.0 0.002 0.003 0.002 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 cp_fm_release 230 11.4 0.001 0.003 0.001 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 scf_c_write_parameters 1 3.0 0.000 0.003 0.000 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.002 0.003 buffer_matrices_ensure_size 4300 14.4 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.002 0.002 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 atom_ppint_setup 2 9.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 optimize_load_list 11 11.9 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_bcast_i3 11 12.9 0.001 0.002 0.001 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 mp_max_i 399 1.6 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 fft3d_s 1 2.0 0.000 0.000 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.002 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 mp_bcast_im 117 14.3 0.001 0.002 0.001 0.002 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_sum_root_iv 11 12.9 0.000 0.001 0.000 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 init_interaction_radii 1 3.0 0.000 0.001 0.000 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 scf_c_read_parameters 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 compute_averages 10 5.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- SIRIUS 6.5.4, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v6.5.4 Running env OMP_NUM_THREADS=2 mpiexec -np 4 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-4x2.out Final total energy: -550.50556087858592 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 109.120 109.121 qs_mol_dyn_low 1 2.0 0.004 0.004 108.969 108.973 qs_forces 11 3.9 0.001 0.001 108.920 108.920 qs_energies 11 4.9 0.001 0.001 101.305 101.306 scf_env_do_scf 11 5.9 0.001 0.001 90.192 90.192 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 81.274 81.274 velocity_verlet 10 3.0 0.001 0.001 66.417 66.427 qs_rho_update_rho 116 7.6 0.001 0.001 56.246 56.249 calculate_rho_elec 116 8.6 50.082 51.848 56.245 56.248 rebuild_ks_matrix 116 8.3 0.001 0.001 31.667 31.672 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 31.667 31.671 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.931 27.936 sum_up_and_integrate 116 10.3 0.049 0.049 25.842 26.582 integrate_v_rspace_low 116 11.3 23.235 23.977 25.793 26.534 density_rs2pw 116 9.6 0.006 0.007 5.948 9.228 init_scf_loop 11 6.9 0.000 0.000 8.903 8.904 dbcsr_multiply_generic 2150 12.4 0.097 0.100 7.085 8.482 init_scf_run 11 5.9 0.000 0.001 7.538 7.538 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.537 7.538 rs_pw_transfer 950 11.9 0.013 0.013 3.789 7.118 wfi_extrapolate 11 7.9 0.001 0.001 6.900 6.901 mp_waitall_1 71650 16.7 3.385 6.686 3.385 6.686 pw_transfer 1403 11.6 0.082 0.085 6.316 6.323 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.117 6.126 rs_pw_transfer_RS2PW_140 127 11.5 0.510 0.536 2.711 6.033 prepare_preconditioner 11 7.9 0.000 0.000 5.823 5.824 make_preconditioner 11 8.9 0.000 0.000 5.823 5.823 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.654 5.696 fft_wrap_pw1pw2_140 475 13.2 0.394 0.396 5.411 5.418 qs_scf_new_mos 105 7.5 0.001 0.001 5.405 5.409 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.405 5.409 cp_fm_cholesky_invert 11 10.9 5.161 5.170 5.161 5.170 ot_scf_mini 105 9.5 0.002 0.003 4.914 4.916 fft3d_ps 1171 14.6 2.814 2.838 4.252 4.269 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.856 3.856 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.695 3.737 multiply_cannon 2150 13.4 0.169 0.171 3.172 3.495 ot_mini 105 10.5 0.001 0.001 2.897 2.900 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.864 2.864 multiply_cannon_loop 2150 14.4 0.041 0.042 2.636 2.643 potential_pw2rs 116 12.3 0.011 0.012 2.521 2.523 mp_sum_l 10230 13.5 0.966 2.383 0.966 2.383 make_m2s 4300 13.4 0.050 0.051 2.195 2.368 multiply_cannon_multrec 4300 15.4 2.258 2.283 2.271 2.296 cp_gemm 81 9.0 0.000 0.000 2.234 2.235 cp_gemm_fm_gemm 81 10.0 0.000 0.000 2.234 2.235 cp_fm_gemm 81 11.0 2.233 2.235 2.233 2.235 build_core_ppl_forces 11 5.9 1.931 1.993 1.931 1.993 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.790 1.818 make_images 4300 14.4 0.344 0.378 1.623 1.784 qs_ot_get_derivative 105 11.5 0.001 0.001 1.778 1.780 qs_vxc_create 116 10.3 0.002 0.002 1.571 1.575 xc_vxc_pw_create 116 11.3 0.182 0.182 1.569 1.573 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.335 1.340 xc_functional_eval 116 13.3 1.301 1.306 1.301 1.306 ot_diis_step 105 11.5 0.004 0.004 1.114 1.114 build_core_ppl 11 7.9 1.083 1.111 1.083 1.111 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.022 1.026 apply_single 116 13.6 0.000 0.000 1.022 1.025 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.958 0.978 make_images_data 4300 15.4 0.043 0.045 0.756 0.968 build_kinetic_matrix_low 22 6.9 0.874 0.880 0.896 0.902 hybrid_alltoall_any 4453 16.3 0.150 0.302 0.676 0.888 build_overlap_matrix_low 22 6.9 0.860 0.863 0.881 0.883 mp_alltoall_z22v 1171 16.6 0.847 0.874 0.847 0.874 qs_ot_get_p 116 10.4 0.001 0.001 0.765 0.770 pw_scatter_p 580 15.2 0.760 0.764 0.760 0.764 x_to_yz 580 16.1 0.316 0.318 0.735 0.741 yz_to_x 591 15.1 0.260 0.263 0.688 0.707 rs_pw_transfer_PW2RS_140 127 13.9 0.453 0.454 0.701 0.701 pw_poisson_solve 116 10.3 0.222 0.224 0.696 0.696 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.688 0.689 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.688 0.689 pw_gather_p 591 14.1 0.649 0.655 0.649 0.655 qs_create_task_list 11 7.9 0.000 0.000 0.638 0.654 generate_qs_task_list 11 8.9 0.510 0.522 0.638 0.653 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.632 0.633 calculate_dm_sparse 116 9.5 0.001 0.001 0.556 0.559 mp_allgather_i34 2150 14.4 0.205 0.537 0.205 0.537 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.525 0.528 build_core_ppnl_forces 11 5.9 0.496 0.528 0.496 0.528 fft_wrap_pw1pw2_50 232 14.0 0.038 0.039 0.514 0.520 dbcsr_make_dense_low 5450 15.5 0.033 0.034 0.495 0.502 dbcsr_complete_redistribute 329 12.2 0.196 0.199 0.445 0.476 dbcsr_make_images_dense 3718 14.7 0.023 0.024 0.445 0.454 make_dense_data 5450 16.5 0.390 0.393 0.449 0.454 make_basis_sm 11 9.8 0.000 0.000 0.449 0.450 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.418 0.418 reorthogonalize_vectors 10 9.0 0.000 0.000 0.405 0.406 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.365 0.366 calculate_rho_core 11 7.9 0.063 0.064 0.307 0.354 mp_sum_d 4054 12.0 0.227 0.343 0.227 0.343 pw_integral_ab 116 11.3 0.319 0.320 0.337 0.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.324 0.327 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.324 0.326 dbcsr_finalize 5303 13.6 0.052 0.053 0.316 0.324 qs_ot_p2m_diag 50 11.0 0.015 0.017 0.296 0.298 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.267 0.297 pw_copy 928 12.7 0.279 0.281 0.279 0.281 dbcsr_merge_all 4695 14.8 0.092 0.095 0.236 0.242 make_images_pack 4300 15.4 0.212 0.229 0.224 0.241 multiply_cannon_metrocomm1 4300 15.4 0.009 0.010 0.216 0.239 dbcsr_create_new 24197 14.8 0.139 0.141 0.217 0.219 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.216 0.218 dbcsr_dot_sd 1166 11.9 0.174 0.175 0.209 0.213 make_images_sizes 4300 15.4 0.005 0.005 0.132 0.198 mp_alltoall_i44 4300 16.4 0.128 0.193 0.128 0.193 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.162 0.193 calculate_ecore_overlap 22 5.9 0.001 0.001 0.079 0.192 cp_dbcsr_syevd 50 12.0 0.003 0.004 0.187 0.188 cp_fm_cholesky_decompose 22 10.9 0.175 0.179 0.175 0.179 arnoldi_extremal 116 11.4 0.001 0.001 0.170 0.171 arnoldi_normal_ev 116 12.4 0.002 0.002 0.169 0.170 rs_pw_transfer_RS2PW_50 116 11.6 0.089 0.091 0.147 0.163 rs_grid_zero 475 9.6 0.160 0.161 0.160 0.161 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.155 0.155 cp_fm_diag_elpa_base 50 14.0 0.149 0.151 0.154 0.155 pw_axpy 580 10.6 0.147 0.150 0.147 0.150 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.148 0.149 dbcsr_copy 1998 11.9 0.059 0.060 0.137 0.140 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.137 0.140 dbcsr_make_dense 1732 13.9 0.007 0.007 0.136 0.139 cp_fm_upper_to_full 72 14.2 0.102 0.136 0.102 0.136 dbcsr_add_d 1679 12.8 0.002 0.002 0.131 0.133 distribute_tasks 11 9.9 0.128 0.131 0.128 0.131 dbcsr_add_anytype 1679 13.8 0.044 0.045 0.129 0.131 rs_pw_transfer_PW2RS_50 116 14.3 0.086 0.087 0.129 0.130 dbcsr_make_undense 1732 13.9 0.088 0.089 0.127 0.129 ot_scf_init 11 7.9 0.001 0.001 0.125 0.126 build_core_ppnl 11 7.9 0.112 0.122 0.112 0.122 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.118 0.120 build_subspace 116 13.4 0.007 0.007 0.119 0.119 calculate_ptrace_kp 232 9.3 0.001 0.001 0.118 0.119 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.104 0.106 qs_init_subsys 1 2.0 0.001 0.001 0.105 0.106 qs_env_setup 1 3.0 0.000 0.000 0.104 0.104 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.104 0.104 pw_env_rebuild 1 5.0 0.000 0.000 0.104 0.104 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.101 0.104 mp_alltoall_i22 621 13.8 0.074 0.100 0.074 0.100 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.095 0.099 pw_grid_setup 4 6.0 0.000 0.000 0.097 0.097 pw_grid_setup_internal 4 7.0 0.001 0.001 0.097 0.097 quick_finalize 4592 16.4 0.036 0.038 0.091 0.092 mp_alltoall_d11v 1863 14.0 0.088 0.092 0.088 0.092 calculate_first_density_matrix 1 7.0 0.000 0.000 0.090 0.091 dbcsr_make_untransposed_blocks 2581 13.3 0.079 0.080 0.089 0.090 multiply_cannon_metrocomm3 4300 15.4 0.008 0.008 0.074 0.090 dbcsr_iterator_start 31025 15.8 0.072 0.074 0.086 0.088 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.053 0.055 0.081 0.085 integrate_v_core_rspace 11 7.9 0.018 0.019 0.080 0.081 dbcsr_sort_indices 10595 16.4 0.074 0.075 0.074 0.075 dbcsr_desymmetrize_deep 153 12.3 0.035 0.038 0.072 0.074 dbcsr_data_copy_aa2 2401 15.2 0.070 0.072 0.070 0.072 pw_grid_sort 4 8.0 0.048 0.050 0.067 0.069 dbcsr_make_index_exist 24197 15.8 0.065 0.066 0.065 0.066 dbcsr_iterator_stop 31025 15.8 0.055 0.059 0.062 0.066 dbcsr_data_release 135334 15.9 0.063 0.066 0.063 0.066 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.063 0.063 dbcsr_destroy 23194 14.0 0.034 0.035 0.060 0.062 dbcsr_copy_into_existing 22 7.9 0.061 0.062 0.061 0.062 pw_zero 116 10.6 0.048 0.055 0.048 0.055 setup_rec_index_2d 4300 14.4 0.052 0.053 0.052 0.053 dbcsr_new_transposed 933 13.3 0.010 0.011 0.048 0.050 dbcsr_add_wm_from_matrix 431 12.9 0.011 0.012 0.048 0.049 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.049 0.049 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.045 0.046 dbcsr_data_new 74970 15.5 0.045 0.046 0.045 0.046 setup_buffer_matrices 4300 14.4 0.010 0.010 0.045 0.045 tree_to_linear_d 925 14.8 0.042 0.043 0.042 0.043 md_write_output 11 3.9 0.010 0.038 0.012 0.042 rs_copy_matrix 116 9.6 0.041 0.042 0.041 0.042 mp_sum_dm 460 4.9 0.032 0.042 0.032 0.042 md_output 10 3.0 0.000 0.000 0.012 0.041 dbcsr_reserve_blocks 728 14.3 0.034 0.034 0.040 0.040 build_neighbor_lists_sab_all 11 7.9 0.039 0.040 0.039 0.040 dbcsr_set 4138 14.9 0.004 0.004 0.038 0.039 update_particle_set 20 4.0 0.000 0.000 0.029 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.034 0.035 0.035 0.036 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.034 0.035 dbcsr_zero 4236 15.8 0.035 0.035 0.035 0.035 copy_fm_to_dbcsr_bc 176 12.2 0.018 0.019 0.033 0.035 rs_pw_transfer_PW2RS_20 116 14.3 0.021 0.021 0.033 0.034 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.032 0.033 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.027 0.031 dbcsr_make_dists_dense 1859 13.7 0.022 0.023 0.027 0.028 mp_isend_dv 8578 16.8 0.021 0.028 0.021 0.028 dbcsr_make_index_list 4300 14.4 0.027 0.027 0.027 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.027 0.027 read_qs_kind 2 3.0 0.014 0.015 0.027 0.027 merge_index 4695 15.8 0.025 0.026 0.025 0.026 build_neighbor_lists_sab_orb 11 7.9 0.026 0.026 0.026 0.026 mp_sum_dv 6489 15.2 0.023 0.025 0.023 0.025 dbcsr_work_create 9287 14.6 0.017 0.017 0.024 0.025 dbcsr_work_destroy_all 9287 15.6 0.015 0.016 0.023 0.024 dbcsr_matrix_vector_mult_local 1666 15.0 0.017 0.018 0.021 0.022 cp_fm_create 225 11.7 0.016 0.022 0.016 0.022 arnoldi_init 116 13.4 0.002 0.002 0.020 0.021 copy_dbcsr_to_fm_bc 153 12.3 0.020 0.021 0.021 0.021 mp_bcast_b 1781 13.7 0.011 0.021 0.011 0.021 pw_grid_assign 4 8.0 0.020 0.020 0.020 0.020 dbcsr_redistribute 139 14.6 0.006 0.006 0.018 0.020 multiply_cannon_metrocomm2 2150 15.4 0.008 0.008 0.019 0.020 sort_shells 4 9.0 0.019 0.019 0.019 0.019 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 mp_isendrecv_dv 2850 13.9 0.012 0.016 0.012 0.016 multiply_cannon_metrocomm4 2150 15.4 0.006 0.007 0.015 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 mp_isend_iv 12856 16.4 0.012 0.015 0.012 0.015 dbcsr_iterator_seek 31025 16.8 0.013 0.014 0.013 0.014 pw_scale 116 10.3 0.014 0.014 0.014 0.014 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.013 0.014 dbcsr_cholesky_invert 11 12.9 0.006 0.007 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.013 0.010 0.013 parser_read_line 2733 4.0 0.001 0.001 0.012 0.013 external_control 115 7.1 0.000 0.001 0.008 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.012 0.012 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.012 0.012 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.012 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.012 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 mp_cart_create 158 13.2 0.009 0.012 0.009 0.012 create_fast_row_vec_access_d 1666 16.0 0.008 0.008 0.011 0.012 parser_read_line_low 5 5.0 0.003 0.008 0.011 0.012 mp_irecv_iv 12856 16.4 0.007 0.011 0.007 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.010 0.010 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 mp_alltoall_i11v 1557 13.9 0.008 0.010 0.008 0.010 broadcast_input_information 5 6.0 0.000 0.000 0.008 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.007 0.009 pw_grid_remap 4 8.0 0.004 0.004 0.007 0.009 cp_fm_triangular_multiply 11 10.8 0.007 0.009 0.007 0.009 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.007 0.008 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.007 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.006 0.008 mp_bcast_dv 1666 16.0 0.004 0.007 0.004 0.007 mp_bcast_i 105 3.0 0.005 0.007 0.005 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.006 0.007 0.006 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.004 0.006 0.004 0.006 transpose_index_local 933 14.3 0.003 0.003 0.006 0.006 cp_fm_init_random 1 8.0 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 mp_irecv_dv 8836 16.8 0.004 0.005 0.004 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_sum_iv 262 11.4 0.005 0.005 0.005 0.005 mp_sum_im3 4 9.0 0.003 0.005 0.003 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.004 mp_bcast_av 538 1.0 0.002 0.002 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 mp_maxloc_dv 1077 1.0 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 mp_max_i 407 1.6 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 33 3.7 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_lm3 1 2.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- SIRIUS 6.5.4, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v6.5.4 Running env OMP_NUM_THREADS=4 mpiexec -np 2 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-2x4.out Final total energy: -550.50556087858729 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.014 112.065 112.065 qs_mol_dyn_low 1 2.0 0.005 0.005 111.796 111.799 qs_forces 11 3.9 0.001 0.001 111.744 111.744 qs_energies 11 4.9 0.001 0.001 103.395 103.395 scf_env_do_scf 11 5.9 0.001 0.001 91.006 91.007 scf_env_do_scf_inner_loop 105 6.5 0.009 0.013 81.571 81.572 velocity_verlet 10 3.0 0.001 0.001 68.442 68.461 qs_rho_update_rho 116 7.6 0.001 0.001 56.140 56.142 calculate_rho_elec 116 8.6 50.970 51.463 56.139 56.141 rebuild_ks_matrix 116 8.3 0.001 0.001 31.546 31.546 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 31.545 31.545 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.954 27.956 sum_up_and_integrate 116 10.3 0.094 0.094 25.463 25.651 integrate_v_rspace_low 116 11.3 22.547 22.735 25.369 25.557 init_scf_loop 11 6.9 0.000 0.000 9.410 9.410 init_scf_run 11 5.9 0.000 0.001 7.608 7.608 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.607 7.607 pw_transfer 1403 11.6 0.094 0.094 7.191 7.195 wfi_extrapolate 11 7.9 0.001 0.001 6.989 6.989 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.973 6.977 dbcsr_multiply_generic 2150 12.4 0.107 0.107 6.636 6.825 prepare_preconditioner 11 7.9 0.000 0.000 6.286 6.288 make_preconditioner 11 8.9 0.000 0.000 6.286 6.288 fft_wrap_pw1pw2_140 475 13.2 0.426 0.428 6.153 6.162 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.076 6.124 qs_scf_new_mos 105 7.5 0.001 0.001 5.811 5.813 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.810 5.812 density_rs2pw 116 9.6 0.007 0.007 5.031 5.527 ot_scf_mini 105 9.5 0.002 0.002 5.256 5.256 cp_fm_cholesky_invert 11 10.9 5.172 5.172 5.172 5.172 fft3d_ps 1171 14.6 3.014 3.026 4.879 4.881 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.476 4.498 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.027 4.027 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.821 3.821 ot_mini 105 10.5 0.001 0.001 3.105 3.106 rs_pw_transfer 950 11.9 0.014 0.014 2.417 2.905 make_m2s 4300 13.4 0.056 0.056 2.866 2.879 potential_pw2rs 116 12.3 0.019 0.020 2.773 2.773 multiply_cannon 2150 13.4 0.189 0.189 2.560 2.578 build_core_ppl_forces 11 5.9 2.268 2.280 2.268 2.280 cp_gemm 81 9.0 0.000 0.000 2.236 2.240 cp_gemm_fm_gemm 81 10.0 0.000 0.000 2.235 2.239 cp_fm_gemm 81 11.0 2.235 2.239 2.235 2.239 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.116 2.119 multiply_cannon_loop 2150 14.4 0.042 0.042 2.107 2.114 multiply_cannon_multrec 4300 15.4 2.014 2.021 2.027 2.034 qs_ot_get_derivative 105 11.5 0.001 0.001 2.008 2.009 make_images 4300 14.4 0.495 0.496 1.941 1.944 rs_pw_transfer_RS2PW_140 127 11.5 0.617 0.632 1.331 1.829 qs_vxc_create 116 10.3 0.002 0.002 1.825 1.827 xc_vxc_pw_create 116 11.3 0.360 0.361 1.822 1.825 mp_waitall_1 61150 16.8 1.306 1.779 1.306 1.779 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.722 1.725 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.425 1.436 xc_functional_eval 116 13.3 1.386 1.397 1.386 1.397 mp_alltoall_z22v 1171 16.6 1.378 1.390 1.378 1.390 qs_create_task_list 11 7.9 0.000 0.000 1.321 1.323 generate_qs_task_list 11 8.9 1.040 1.041 1.321 1.323 build_core_ppl 11 7.9 1.214 1.216 1.214 1.216 pw_poisson_solve 116 10.3 0.416 0.418 1.202 1.202 build_kinetic_matrix_low 22 6.9 1.085 1.094 1.126 1.135 build_overlap_matrix_low 22 6.9 1.063 1.065 1.102 1.105 ot_diis_step 105 11.5 0.004 0.005 1.093 1.093 x_to_yz 580 16.1 0.258 0.260 0.961 0.975 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.922 0.923 apply_single 116 13.6 0.000 0.000 0.922 0.923 yz_to_x 591 15.1 0.213 0.214 0.888 0.888 qs_ot_get_p 116 10.4 0.001 0.001 0.883 0.885 dbcsr_make_dense_low 7309 15.5 0.043 0.043 0.852 0.862 pw_gather_p 591 14.1 0.802 0.808 0.802 0.808 make_dense_data 7309 16.5 0.651 0.680 0.792 0.802 pw_scatter_p 580 15.2 0.796 0.799 0.796 0.799 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.762 0.773 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.736 0.737 make_images_data 4300 15.4 0.046 0.046 0.736 0.736 dbcsr_complete_redistribute 329 12.2 0.333 0.345 0.688 0.735 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.721 0.722 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.721 0.722 rs_pw_transfer_PW2RS_140 127 13.9 0.489 0.489 0.697 0.697 hybrid_alltoall_any 4453 16.3 0.383 0.383 0.694 0.695 pw_integral_ab 116 11.3 0.618 0.619 0.636 0.639 calculate_dm_sparse 116 9.5 0.001 0.001 0.634 0.636 fft_wrap_pw1pw2_50 232 14.0 0.044 0.044 0.601 0.607 build_core_ppnl_forces 11 5.9 0.587 0.593 0.587 0.593 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.585 0.585 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.522 0.524 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.464 0.467 make_basis_sm 11 9.8 0.000 0.000 0.465 0.466 mp_sum_l 10230 13.5 0.278 0.460 0.278 0.460 dbcsr_finalize 5303 13.6 0.058 0.058 0.435 0.435 reorthogonalize_vectors 10 9.0 0.000 0.000 0.423 0.424 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.372 0.421 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.417 0.418 calculate_rho_core 11 7.9 0.126 0.126 0.379 0.384 dbcsr_dot_sd 1166 11.9 0.343 0.344 0.373 0.375 qs_ot_p2m_diag 50 11.0 0.027 0.027 0.373 0.373 dbcsr_special_finalize 6450 15.4 0.017 0.018 0.371 0.371 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.360 0.363 dbcsr_merge_all 4695 14.8 0.119 0.119 0.331 0.331 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.315 0.315 pw_copy 928 12.7 0.301 0.302 0.301 0.302 cp_fm_cholesky_decompose 22 10.9 0.300 0.301 0.300 0.301 cp_fm_upper_to_full 72 14.2 0.251 0.299 0.251 0.299 dbcsr_create_new 30356 14.9 0.185 0.187 0.292 0.295 distribute_tasks 11 9.9 0.281 0.282 0.281 0.282 dbcsr_merge_single_wm 836 14.5 0.019 0.020 0.270 0.271 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.203 0.249 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.237 0.237 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.228 0.230 calculate_ptrace_kp 232 9.3 0.001 0.001 0.227 0.229 dbcsr_copy 1998 11.9 0.067 0.067 0.217 0.219 qs_init_subsys 1 2.0 0.001 0.001 0.219 0.219 mp_sum_d 4054 12.0 0.179 0.219 0.179 0.219 qs_env_setup 1 3.0 0.000 0.000 0.217 0.218 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.217 0.218 pw_env_rebuild 1 5.0 0.000 0.000 0.217 0.218 pw_grid_setup 4 6.0 0.000 0.000 0.210 0.210 pw_grid_setup_internal 4 7.0 0.002 0.002 0.210 0.210 dbcsr_make_dense 1732 13.9 0.007 0.007 0.206 0.206 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.197 0.197 cp_fm_diag_elpa_base 50 14.0 0.185 0.186 0.196 0.196 dbcsr_sort_data 836 15.5 0.183 0.183 0.183 0.183 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.176 0.177 arnoldi_extremal 116 11.4 0.001 0.001 0.175 0.175 arnoldi_normal_ev 116 12.4 0.002 0.002 0.174 0.174 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.171 0.173 fft_wrap_pw1pw2_20 232 14.0 0.011 0.012 0.171 0.173 rs_pw_transfer_RS2PW_50 116 11.6 0.118 0.119 0.163 0.172 make_images_pack 4300 15.4 0.158 0.159 0.169 0.170 dbcsr_iterator_stop 32884 15.9 0.118 0.159 0.126 0.167 dbcsr_make_undense 1732 13.9 0.120 0.122 0.164 0.165 pw_axpy 580 10.6 0.158 0.159 0.158 0.159 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.101 0.103 0.154 0.157 pw_grid_sort 4 8.0 0.111 0.114 0.151 0.155 mp_alltoall_d11v 1863 14.0 0.150 0.155 0.150 0.155 dbcsr_add_d 1679 12.8 0.002 0.002 0.148 0.150 dbcsr_add_anytype 1679 13.8 0.051 0.052 0.147 0.148 dbcsr_sort_indices 12734 16.5 0.145 0.146 0.145 0.146 dbcsr_copy_into_existing 22 7.9 0.131 0.133 0.131 0.133 rs_pw_transfer_PW2RS_50 116 14.3 0.094 0.095 0.125 0.125 ot_scf_init 11 7.9 0.001 0.001 0.124 0.124 build_subspace 116 13.4 0.007 0.007 0.123 0.123 build_core_ppnl 11 7.9 0.120 0.121 0.120 0.121 mp_alltoall_i22 621 13.8 0.063 0.112 0.063 0.112 dbcsr_iterator_start 32884 15.9 0.096 0.096 0.111 0.111 dbcsr_desymmetrize_deep 153 12.3 0.047 0.048 0.109 0.109 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.107 0.107 dbcsr_data_copy_aa2 1313 15.0 0.104 0.105 0.104 0.105 calculate_first_density_matrix 1 7.0 0.000 0.000 0.101 0.101 dbcsr_make_untransposed_blocks 2581 13.3 0.084 0.085 0.094 0.095 integrate_v_core_rspace 11 7.9 0.035 0.035 0.094 0.095 dbcsr_make_index_exist 30356 15.9 0.092 0.093 0.092 0.093 calculate_ecore_overlap 22 5.9 0.001 0.001 0.065 0.090 build_neighbor_lists_sab_all 11 7.9 0.086 0.088 0.086 0.088 rs_grid_zero 475 9.6 0.084 0.084 0.084 0.084 quick_finalize 5906 16.6 0.043 0.043 0.081 0.081 tree_to_linear_d 925 14.8 0.079 0.079 0.079 0.079 make_images_sizes 4300 15.4 0.005 0.005 0.076 0.077 dbcsr_reserve_blocks 728 14.3 0.064 0.064 0.074 0.074 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.072 0.073 mp_alltoall_i44 4300 16.4 0.072 0.072 0.072 0.072 dbcsr_data_release 165792 16.1 0.071 0.072 0.071 0.072 dbcsr_destroy 29353 14.1 0.041 0.042 0.068 0.069 mp_allgather_i34 2150 14.4 0.057 0.068 0.057 0.068 setup_rec_index_2d 4300 14.4 0.068 0.068 0.068 0.068 setup_buffer_matrices 4300 14.4 0.014 0.014 0.068 0.068 dbcsr_new_transposed 933 13.3 0.014 0.014 0.057 0.057 dbcsr_add_wm_from_matrix 431 12.9 0.021 0.021 0.055 0.055 dbcsr_data_new 96387 15.6 0.054 0.054 0.054 0.054 pw_zero 116 10.6 0.049 0.053 0.049 0.053 build_neighbor_lists_sab_orb 11 7.9 0.051 0.052 0.051 0.052 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.051 0.052 dbcsr_make_index_list 6450 14.4 0.049 0.050 0.049 0.050 copy_fm_to_dbcsr_bc 176 12.2 0.022 0.023 0.048 0.049 dbcsr_mm_csr_init 2150 15.4 0.034 0.034 0.047 0.047 rs_copy_matrix 116 9.6 0.044 0.044 0.044 0.044 md_write_output 11 3.9 0.020 0.040 0.023 0.044 pw_grid_assign 4 8.0 0.042 0.042 0.043 0.044 md_output 10 3.0 0.000 0.000 0.023 0.043 dbcsr_set 4138 14.9 0.004 0.005 0.042 0.042 mp_sum_dm 460 4.9 0.022 0.042 0.022 0.042 dbcsr_work_destroy_all 11437 15.7 0.028 0.028 0.041 0.041 sort_shells 4 9.0 0.040 0.041 0.040 0.041 update_particle_set 20 4.0 0.000 0.000 0.020 0.040 dbcsr_work_create 11437 14.8 0.028 0.028 0.039 0.039 dbcsr_zero 4236 15.8 0.039 0.039 0.039 0.039 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.037 0.038 rs_pw_transfer_RS2PW_20 116 11.6 0.027 0.027 0.036 0.037 rs_pw_transfer_PW2RS_20 116 14.3 0.024 0.024 0.031 0.032 dbcsr_fill_wm_from_matrix 431 13.9 0.030 0.030 0.031 0.032 copy_dbcsr_to_fm_bc 153 12.3 0.031 0.031 0.031 0.032 dbcsr_make_dists_dense 1859 13.7 0.024 0.024 0.030 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.030 0.030 read_qs_kind 2 3.0 0.016 0.016 0.030 0.030 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.028 0.028 dbcsr_matrix_vector_mult_local 1666 15.0 0.022 0.022 0.026 0.026 cp_fm_create 225 11.7 0.024 0.025 0.024 0.025 merge_index 4695 15.8 0.022 0.023 0.022 0.023 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.023 0.023 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.022 0.022 qs_rho_rebuild 11 8.9 0.000 0.000 0.021 0.022 multiply_cannon_metrocomm1 4300 15.4 0.009 0.009 0.021 0.021 dbcsr_redistribute 139 14.6 0.008 0.008 0.019 0.019 arnoldi_init 116 13.4 0.002 0.002 0.019 0.019 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.019 0.019 mp_sum_dv 6489 15.2 0.018 0.018 0.018 0.018 pw_grid_remap 4 8.0 0.008 0.008 0.013 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 dbcsr_cholesky_invert 11 12.9 0.008 0.008 0.017 0.017 pw_scale 116 10.3 0.016 0.016 0.016 0.016 multiply_cannon_metrocomm2 2150 15.4 0.009 0.009 0.016 0.016 mp_irecv_iv 11758 16.4 0.015 0.016 0.015 0.016 dbcsr_iterator_seek 32884 16.9 0.015 0.016 0.015 0.016 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 mp_cart_create 158 13.2 0.009 0.015 0.009 0.015 parser_read_line 2733 4.0 0.001 0.001 0.014 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 parser_read_line_low 5 5.0 0.005 0.008 0.013 0.014 dbcsr_scale_by_vector_anytype 205 11.2 0.013 0.013 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 mp_bcast_b 1781 13.7 0.007 0.013 0.007 0.013 external_control 115 7.1 0.001 0.001 0.007 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.008 0.012 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.011 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 mp_isend_iv 11758 16.4 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.011 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 mp_sum_im3 4 9.0 0.005 0.010 0.005 0.010 dbcsr_make_index_local_row 6450 14.4 0.009 0.010 0.009 0.010 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.009 0.009 mp_bcast_i 105 3.0 0.004 0.009 0.004 0.009 mp_alltoall_i11v 1557 13.9 0.008 0.009 0.008 0.009 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.008 0.009 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.009 transpose_index_local 933 14.3 0.003 0.003 0.008 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.008 0.008 0.008 0.008 mp_isend_dv 3202 16.6 0.007 0.007 0.007 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 mp_isendrecv_dv 950 13.9 0.006 0.007 0.006 0.007 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.006 0.006 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 mp_sum_iv 262 11.4 0.004 0.005 0.004 0.005 dbcsr_hadamard_product 98 13.0 0.004 0.004 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.003 0.005 wfs_update 11 5.9 0.000 0.000 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 mp_rank_compare 1171 15.6 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_irecv_dv 3202 16.6 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_bcast_av 539 1.0 0.001 0.001 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 cp_fm_scale_and_add 24 9.0 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_bcast_iv 29 3.9 0.001 0.002 0.001 0.002 mp_maxloc_dv 1079 1.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm3 4300 15.4 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_max_i 403 1.6 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_max_rv 1 2.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- SIRIUS 6.5.4, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v6.5.4 Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-1x8.out Final total energy: -550.50556087857410 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.020 114.197 114.197 qs_mol_dyn_low 1 2.0 0.005 0.005 113.739 113.739 qs_forces 11 3.9 0.001 0.001 113.684 113.684 qs_energies 11 4.9 0.001 0.001 104.649 104.649 scf_env_do_scf 11 5.9 0.001 0.001 90.478 90.478 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 80.158 80.158 velocity_verlet 10 3.0 0.001 0.001 70.868 70.868 qs_rho_update_rho 116 7.6 0.001 0.001 54.230 54.230 calculate_rho_elec 116 8.6 50.912 50.912 54.229 54.229 rebuild_ks_matrix 116 8.3 0.001 0.001 31.155 31.155 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 31.155 31.155 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.843 27.843 sum_up_and_integrate 116 10.3 0.187 0.187 24.297 24.297 integrate_v_rspace_low 116 11.3 22.100 22.100 24.110 24.110 init_scf_loop 11 6.9 0.000 0.000 10.279 10.279 init_scf_run 11 5.9 0.001 0.001 7.401 7.401 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.400 7.400 prepare_preconditioner 11 7.9 0.000 0.000 7.180 7.180 make_preconditioner 11 8.9 0.000 0.000 7.180 7.180 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.903 6.903 wfi_extrapolate 11 7.9 0.001 0.001 6.801 6.801 dbcsr_multiply_generic 2150 12.4 0.117 0.117 6.400 6.400 qs_scf_new_mos 105 7.5 0.001 0.001 6.136 6.136 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.135 6.135 pw_transfer 1403 11.6 0.100 0.100 5.998 5.998 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.974 5.974 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.772 5.772 ot_scf_mini 105 9.5 0.003 0.003 5.568 5.568 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.278 5.278 fft_wrap_pw1pw2_140 475 13.2 0.204 0.204 5.140 5.140 cp_fm_cholesky_invert 11 10.9 5.131 5.131 5.131 5.131 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.754 3.754 fft3d_s 1172 14.6 3.607 3.607 3.614 3.614 ot_mini 105 10.5 0.001 0.001 3.360 3.360 density_rs2pw 116 9.6 0.007 0.007 3.235 3.235 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.060 3.060 make_m2s 4300 13.4 0.052 0.052 2.743 2.743 qs_create_task_list 11 7.9 0.000 0.000 2.617 2.617 generate_qs_task_list 11 8.9 2.018 2.018 2.617 2.617 build_core_ppl_forces 11 5.9 2.599 2.599 2.599 2.599 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.595 2.595 multiply_cannon 2150 13.4 0.192 0.192 2.467 2.467 qs_vxc_create 116 10.3 0.002 0.002 2.258 2.258 xc_vxc_pw_create 116 11.3 0.716 0.716 2.256 2.256 pw_poisson_solve 116 10.3 0.806 0.806 2.161 2.161 cp_gemm 81 9.0 0.000 0.000 2.159 2.159 cp_gemm_fm_gemm 81 10.0 0.000 0.000 2.159 2.159 cp_fm_gemm 81 11.0 2.158 2.158 2.158 2.158 multiply_cannon_loop 2150 14.4 0.019 0.019 2.069 2.069 multiply_cannon_multrec 2150 15.4 2.033 2.033 2.049 2.049 qs_ot_get_derivative 105 11.5 0.001 0.001 2.035 2.035 potential_pw2rs 116 12.3 0.035 0.035 1.945 1.945 make_images 4300 14.4 0.612 0.612 1.680 1.680 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.539 1.539 xc_functional_eval 116 13.3 1.493 1.493 1.493 1.493 build_core_ppl 11 7.9 1.399 1.399 1.399 1.399 build_kinetic_matrix_low 22 6.9 1.251 1.251 1.330 1.330 ot_diis_step 105 11.5 0.005 0.005 1.322 1.322 build_overlap_matrix_low 22 6.9 1.237 1.237 1.315 1.315 pw_scatter_s 580 15.2 1.223 1.223 1.223 1.223 pw_integral_ab 116 11.3 1.205 1.205 1.205 1.205 dbcsr_complete_redistribute 329 12.2 0.611 0.611 1.107 1.107 dbcsr_make_dense_low 5450 15.5 0.051 0.051 1.090 1.090 make_dense_data 5450 16.5 0.906 0.906 1.024 1.024 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.023 1.023 apply_single 116 13.6 0.000 0.000 1.022 1.022 qs_ot_get_p 116 10.4 0.001 0.001 0.957 0.957 dbcsr_make_images_dense 3718 14.7 0.022 0.022 0.905 0.905 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.886 0.886 cp_fm_cholesky_decompose 22 10.9 0.793 0.793 0.793 0.793 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.746 0.746 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.746 0.746 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.731 0.731 build_core_ppnl_forces 11 5.9 0.715 0.715 0.715 0.715 pw_gather_s 591 14.1 0.690 0.690 0.690 0.690 dbcsr_dot_sd 1166 11.9 0.682 0.682 0.685 0.685 calculate_dm_sparse 116 9.5 0.001 0.001 0.662 0.662 dbcsr_finalize 5303 13.6 0.068 0.068 0.624 0.624 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.623 0.623 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.608 0.608 distribute_tasks 11 9.9 0.598 0.598 0.598 0.598 make_images_data 4300 15.4 0.044 0.044 0.578 0.578 hybrid_alltoall_any 4453 16.3 0.481 0.481 0.574 0.574 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.545 0.545 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.529 0.529 rs_pw_transfer 950 11.9 0.010 0.010 0.486 0.486 make_basis_sm 11 9.8 0.000 0.000 0.475 0.475 dbcsr_merge_all 4695 14.8 0.154 0.154 0.473 0.473 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.440 0.440 calculate_ptrace_kp 232 9.3 0.001 0.001 0.439 0.439 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.439 0.439 fft_wrap_pw1pw2_50 232 14.0 0.020 0.020 0.438 0.438 qs_ot_p2m_diag 50 11.0 0.053 0.053 0.434 0.434 reorthogonalize_vectors 10 9.0 0.000 0.000 0.434 0.434 qs_init_subsys 1 2.0 0.001 0.001 0.412 0.412 qs_env_setup 1 3.0 0.000 0.000 0.409 0.409 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.409 0.409 pw_env_rebuild 1 5.0 0.000 0.000 0.409 0.409 dbcsr_copy 1998 11.9 0.079 0.079 0.407 0.407 calculate_rho_core 11 7.9 0.249 0.249 0.404 0.404 pw_grid_setup 4 6.0 0.000 0.000 0.404 0.404 pw_grid_setup_internal 4 7.0 0.004 0.004 0.404 0.404 cp_fm_upper_to_full 72 14.2 0.352 0.352 0.352 0.352 pw_grid_sort 4 8.0 0.249 0.249 0.323 0.323 pw_copy 928 12.7 0.319 0.319 0.319 0.319 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.317 0.317 dbcsr_copy_into_existing 22 7.9 0.306 0.306 0.306 0.306 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.197 0.197 0.301 0.301 dbcsr_create_new 24197 14.8 0.182 0.182 0.284 0.284 dbcsr_make_dense 1732 13.9 0.008 0.008 0.283 0.283 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.281 0.281 dbcsr_sort_indices 10595 16.4 0.275 0.275 0.275 0.275 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.274 0.274 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.269 0.269 mp_alltoall_d11v 1863 14.0 0.262 0.262 0.262 0.262 dbcsr_special_finalize 4300 15.4 0.011 0.011 0.253 0.253 quick_finalize 4592 16.4 0.045 0.045 0.246 0.246 dbcsr_make_undense 1732 13.9 0.184 0.184 0.238 0.238 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.221 0.221 cp_fm_diag_elpa_base 50 14.0 0.207 0.207 0.220 0.220 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.216 0.216 dbcsr_add_d 1679 12.8 0.002 0.002 0.196 0.196 dbcsr_add_anytype 1679 13.8 0.059 0.059 0.194 0.194 rs_pw_transfer_RS2PW_140 127 11.5 0.194 0.194 0.194 0.194 rs_pw_transfer_PW2RS_140 127 13.9 0.192 0.192 0.192 0.192 dbcsr_desymmetrize_deep 153 12.3 0.088 0.088 0.187 0.187 arnoldi_extremal 116 11.4 0.001 0.001 0.179 0.179 arnoldi_normal_ev 116 12.4 0.003 0.003 0.178 0.178 build_neighbor_lists_sab_all 11 7.9 0.173 0.173 0.173 0.173 pw_axpy 580 10.6 0.169 0.169 0.169 0.169 dbcsr_data_copy_aa2 1313 15.0 0.160 0.160 0.160 0.160 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.152 0.152 dbcsr_iterator_start 31025 15.8 0.129 0.129 0.145 0.145 dbcsr_reserve_blocks 728 14.3 0.125 0.125 0.144 0.144 tree_to_linear_d 925 14.8 0.131 0.131 0.131 0.131 build_core_ppnl 11 7.9 0.128 0.128 0.128 0.128 make_images_pack 4300 15.4 0.112 0.112 0.127 0.127 build_subspace 116 13.4 0.008 0.008 0.124 0.124 ot_scf_init 11 7.9 0.001 0.001 0.123 0.123 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.116 0.116 calculate_first_density_matrix 1 7.0 0.000 0.000 0.108 0.108 dbcsr_make_untransposed_blocks 2581 13.3 0.088 0.088 0.104 0.104 dbcsr_iterator_stop 31025 15.8 0.092 0.092 0.101 0.101 build_neighbor_lists_sab_orb 11 7.9 0.098 0.098 0.098 0.098 dbcsr_make_index_exist 24197 15.8 0.089 0.089 0.089 0.089 dbcsr_data_release 163504 15.9 0.085 0.085 0.085 0.085 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.085 0.085 integrate_v_core_rspace 11 7.9 0.066 0.066 0.083 0.083 pw_grid_assign 4 8.0 0.076 0.076 0.076 0.076 sort_shells 4 9.0 0.074 0.074 0.074 0.074 dbcsr_work_destroy_all 9287 15.6 0.047 0.047 0.072 0.072 dbcsr_new_transposed 933 13.3 0.017 0.017 0.071 0.071 dbcsr_work_create 9287 14.6 0.048 0.048 0.070 0.070 setup_rec_index_2d 4300 14.4 0.069 0.069 0.069 0.069 copy_fm_to_dbcsr_bc 176 12.2 0.024 0.024 0.069 0.069 dbcsr_data_new 103140 15.3 0.066 0.066 0.066 0.066 dbcsr_destroy 23194 14.0 0.037 0.037 0.065 0.065 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.064 0.064 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.060 0.060 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.056 0.056 setup_buffer_matrices 4300 14.4 0.011 0.011 0.055 0.055 dbcsr_set 4138 14.9 0.005 0.005 0.048 0.048 cp_fm_create 225 11.7 0.048 0.048 0.048 0.048 dbcsr_make_index_list 4300 14.4 0.047 0.047 0.047 0.047 copy_dbcsr_to_fm_bc 153 12.3 0.045 0.045 0.046 0.046 dbcsr_zero 4236 15.8 0.044 0.044 0.044 0.044 md_write_output 11 3.9 0.039 0.039 0.044 0.044 pw_zero 116 10.6 0.043 0.043 0.043 0.043 rs_copy_matrix 116 9.6 0.043 0.043 0.043 0.043 rs_grid_zero 475 9.6 0.042 0.042 0.042 0.042 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.042 0.042 md_output 10 3.0 0.000 0.000 0.042 0.042 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.039 0.039 qs_rho_rebuild 11 8.9 0.000 0.000 0.039 0.039 rs_pw_transfer_RS2PW_50 116 11.6 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 dbcsr_matrix_vector_mult_local 1666 15.0 0.027 0.027 0.033 0.033 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.033 0.033 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.031 0.031 build_neighbor_lists_sac_ppl 11 7.9 0.029 0.029 0.029 0.029 dbcsr_fill_wm_from_matrix 431 13.9 0.026 0.026 0.028 0.028 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.027 0.027 mp_irecv_iv 8556 16.4 0.026 0.026 0.026 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.024 0.024 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.014 0.014 0.023 0.023 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 dbcsr_redistribute 139 14.6 0.013 0.013 0.021 0.021 merge_index 4695 15.8 0.020 0.020 0.020 0.020 mp_waitall_1 51600 16.9 0.020 0.020 0.020 0.020 dbcsr_cholesky_invert 11 12.9 0.007 0.007 0.019 0.019 dbcsr_switch_data_area 13404 16.2 0.013 0.013 0.018 0.018 arnoldi_init 116 13.4 0.002 0.002 0.018 0.018 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.016 0.016 dbcsr_iterator_seek 31025 16.8 0.016 0.016 0.016 0.016 multiply_cannon_multrec_finali 2150 16.4 0.004 0.004 0.016 0.016 pw_scale 116 10.3 0.016 0.016 0.016 0.016 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.015 0.015 0.015 0.015 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.014 0.014 transpose_index_local 933 14.3 0.003 0.003 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 cp_fm_triangular_multiply 11 10.8 0.012 0.012 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 dbcsr_make_dbcsr_index 11202 16.3 0.009 0.009 0.009 0.009 mp_sum_l 10222 13.5 0.009 0.009 0.009 0.009 parser_read_line 2733 4.0 0.001 0.001 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 parser_read_line_low 5 5.0 0.008 0.008 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.008 mp_isend_iv 8556 16.4 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 rs_pw_transfer_PW2RS_20 116 14.3 0.007 0.007 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 mp_sum_d 3589 12.1 0.005 0.005 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 mp_allgather_i34 2150 14.4 0.004 0.004 0.004 0.004 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 mp_sum_dv 6489 15.2 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 mp_cart_create 158 13.2 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_comm_free 470 13.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_bcast_av 520 1.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 15.4 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 mp_maxloc_dv 1043 1.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_bcast_i 521 2.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_max_i 393 1.6 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087857194 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.024 108.300 108.300 qs_mol_dyn_low 1 2.0 0.005 0.005 107.817 107.817 qs_forces 11 3.9 0.001 0.001 107.762 107.762 qs_energies 11 4.9 0.001 0.001 98.520 98.520 scf_env_do_scf 11 5.9 0.001 0.001 86.124 86.124 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 81.253 81.253 velocity_verlet 10 3.0 0.001 0.001 66.020 66.020 qs_rho_update_rho 116 7.6 0.001 0.001 55.371 55.371 calculate_rho_elec 116 8.6 51.787 51.787 55.370 55.370 rebuild_ks_matrix 116 8.3 0.001 0.001 31.638 31.638 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 31.637 31.637 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.192 28.192 sum_up_and_integrate 116 10.3 0.191 0.191 24.580 24.580 integrate_v_rspace_low 116 11.3 22.243 22.243 24.389 24.389 pw_transfer 1403 11.6 0.104 0.104 6.470 6.470 dbcsr_multiply_generic 2150 12.4 0.113 0.113 6.383 6.383 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.225 6.225 init_scf_run 11 5.9 0.001 0.001 6.099 6.099 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.099 6.099 qs_scf_new_mos 105 7.5 0.001 0.001 6.077 6.077 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.076 6.076 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.056 6.056 fft_wrap_pw1pw2_140 475 13.2 0.226 0.226 5.540 5.540 wfi_extrapolate 11 7.9 0.001 0.001 5.517 5.517 ot_scf_mini 105 9.5 0.003 0.003 5.490 5.490 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.345 5.345 init_scf_loop 11 6.9 0.001 0.001 4.826 4.826 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.894 3.894 fft3d_s 1172 14.6 3.875 3.875 3.882 3.882 density_rs2pw 116 9.6 0.007 0.007 3.489 3.489 ot_mini 105 10.5 0.001 0.001 3.371 3.371 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.104 3.104 qs_create_task_list 11 7.9 0.000 0.000 2.649 2.649 generate_qs_task_list 11 8.9 2.033 2.033 2.649 2.649 make_m2s 4300 13.4 0.050 0.050 2.628 2.628 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.620 2.620 build_core_ppl_forces 11 5.9 2.611 2.611 2.611 2.611 multiply_cannon 2150 13.4 0.196 0.196 2.534 2.534 qs_vxc_create 116 10.3 0.002 0.002 2.288 2.288 xc_vxc_pw_create 116 11.3 0.721 0.721 2.286 2.286 pw_poisson_solve 116 10.3 0.848 0.848 2.253 2.253 multiply_cannon_loop 2150 14.4 0.023 0.023 2.132 2.132 multiply_cannon_multrec 2150 15.4 2.092 2.092 2.108 2.108 potential_pw2rs 116 12.3 0.037 0.037 2.078 2.078 qs_ot_get_derivative 105 11.5 0.001 0.001 2.020 2.020 prepare_preconditioner 11 7.9 0.000 0.000 1.615 1.615 make_preconditioner 11 8.9 0.000 0.000 1.615 1.615 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.565 1.565 xc_functional_eval 116 13.3 1.514 1.514 1.514 1.514 make_images 4300 14.4 0.637 0.637 1.475 1.475 dbcsr_complete_redistribute 329 12.2 1.061 1.061 1.440 1.440 build_core_ppl 11 7.9 1.406 1.406 1.406 1.406 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.382 1.382 ot_diis_step 105 11.5 0.005 0.005 1.350 1.350 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.346 1.346 build_overlap_matrix_low 22 6.9 1.259 1.259 1.340 1.340 build_kinetic_matrix_low 22 6.9 1.248 1.248 1.330 1.330 pw_scatter_s 580 15.2 1.297 1.297 1.297 1.297 pw_integral_ab 116 11.3 1.239 1.239 1.239 1.239 dbcsr_make_dense_low 5450 15.5 0.050 0.050 1.188 1.188 make_dense_data 5450 16.5 0.994 0.994 1.125 1.125 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.056 1.056 apply_single 116 13.6 0.000 0.000 1.056 1.056 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.052 1.052 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.990 0.990 qs_ot_get_p 116 10.4 0.001 0.001 0.878 0.878 pw_gather_s 591 14.1 0.775 0.775 0.775 0.775 build_core_ppnl_forces 11 5.9 0.722 0.722 0.722 0.722 dbcsr_dot_sd 1166 11.9 0.694 0.694 0.695 0.695 calculate_dm_sparse 116 9.5 0.001 0.001 0.686 0.686 dbcsr_finalize 5303 13.6 0.067 0.067 0.681 0.681 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.670 0.670 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.638 0.638 distribute_tasks 11 9.9 0.616 0.616 0.616 0.616 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.547 0.547 dbcsr_merge_all 4695 14.8 0.168 0.168 0.533 0.533 rs_pw_transfer 950 11.9 0.011 0.011 0.501 0.501 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.501 0.501 fft_wrap_pw1pw2_50 232 14.0 0.023 0.023 0.476 0.476 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.456 0.456 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.447 0.447 calculate_ptrace_kp 232 9.3 0.001 0.001 0.446 0.446 dbcsr_copy 1998 11.9 0.079 0.079 0.444 0.444 qs_init_subsys 1 2.0 0.001 0.001 0.428 0.428 qs_env_setup 1 3.0 0.000 0.000 0.424 0.424 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.424 0.424 pw_env_rebuild 1 5.0 0.000 0.000 0.424 0.424 pw_grid_setup 4 6.0 0.000 0.000 0.419 0.419 pw_grid_setup_internal 4 7.0 0.004 0.004 0.419 0.419 calculate_rho_core 11 7.9 0.247 0.247 0.413 0.413 qs_ot_p2m_diag 50 11.0 0.053 0.053 0.365 0.365 make_images_data 4300 15.4 0.015 0.015 0.359 0.359 pw_copy 928 12.7 0.349 0.349 0.349 0.349 mp_alltoall_d11v 4921 17.0 0.342 0.342 0.342 0.342 dbcsr_copy_into_existing 22 7.9 0.341 0.341 0.341 0.341 pw_grid_sort 4 8.0 0.264 0.264 0.338 0.338 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.331 0.331 hybrid_alltoall_any 4453 16.3 0.007 0.007 0.324 0.324 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.205 0.205 0.312 0.312 dbcsr_make_dense 1732 13.9 0.008 0.008 0.295 0.295 dbcsr_create_new 24197 14.8 0.191 0.191 0.294 0.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.282 0.282 dbcsr_sort_indices 10595 16.4 0.272 0.272 0.272 0.272 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.249 0.249 dbcsr_make_undense 1732 13.9 0.191 0.191 0.249 0.249 quick_finalize 4592 16.4 0.046 0.046 0.243 0.243 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.228 0.228 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.224 0.224 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.216 0.216 rs_pw_transfer_RS2PW_140 127 11.5 0.201 0.201 0.201 0.201 dbcsr_add_d 1679 12.8 0.002 0.002 0.195 0.195 rs_pw_transfer_PW2RS_140 127 13.9 0.195 0.195 0.195 0.195 dbcsr_add_anytype 1679 13.8 0.060 0.060 0.194 0.194 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.188 0.188 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.188 0.188 pw_axpy 580 10.6 0.184 0.184 0.184 0.184 build_neighbor_lists_sab_all 11 7.9 0.182 0.182 0.182 0.182 make_basis_sm 11 9.8 0.000 0.000 0.177 0.177 dbcsr_data_copy_aa2 1313 15.0 0.174 0.174 0.174 0.174 cp_fm_cholesky_invert 11 10.9 0.170 0.170 0.170 0.170 arnoldi_extremal 116 11.4 0.001 0.001 0.169 0.169 arnoldi_normal_ev 116 12.4 0.003 0.003 0.168 0.168 cp_fm_syevd 50 13.0 0.164 0.164 0.165 0.165 fft_wrap_pw1pw2_20 232 14.0 0.008 0.008 0.163 0.163 tree_to_linear_d 925 14.8 0.162 0.162 0.162 0.162 reorthogonalize_vectors 10 9.0 0.000 0.000 0.161 0.161 dbcsr_iterator_start 31025 15.8 0.133 0.133 0.147 0.147 dbcsr_reserve_blocks 728 14.3 0.128 0.128 0.146 0.146 copy_fm_to_dbcsr_bc 176 12.2 0.102 0.102 0.144 0.144 make_images_pack 4300 15.4 0.118 0.118 0.133 0.133 build_core_ppnl 11 7.9 0.131 0.131 0.131 0.131 copy_dbcsr_to_fm_bc 153 12.3 0.123 0.123 0.124 0.124 ot_scf_init 11 7.9 0.001 0.001 0.122 0.122 dbcsr_desymmetrize_deep 153 12.3 0.091 0.091 0.115 0.115 build_subspace 116 13.4 0.007 0.007 0.114 0.114 dbcsr_iterator_stop 31025 15.8 0.104 0.104 0.112 0.112 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.108 0.108 dbcsr_make_untransposed_blocks 2581 13.3 0.093 0.093 0.107 0.107 build_neighbor_lists_sab_orb 11 7.9 0.104 0.104 0.104 0.104 cp_fm_cholesky_decompose 22 10.9 0.096 0.096 0.096 0.096 dbcsr_make_index_exist 24197 15.8 0.091 0.091 0.091 0.091 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.088 0.088 dbcsr_data_release 163504 15.9 0.086 0.086 0.086 0.086 integrate_v_core_rspace 11 7.9 0.068 0.068 0.086 0.086 calculate_first_density_matrix 1 7.0 0.000 0.000 0.085 0.085 pw_grid_assign 4 8.0 0.077 0.077 0.077 0.077 sort_shells 4 9.0 0.074 0.074 0.074 0.074 setup_rec_index_2d 4300 14.4 0.071 0.071 0.071 0.071 dbcsr_add_wm_from_matrix 431 12.9 0.036 0.036 0.071 0.071 dbcsr_destroy 23194 14.0 0.037 0.037 0.070 0.070 dbcsr_work_destroy_all 9287 15.6 0.046 0.046 0.070 0.070 dbcsr_new_transposed 933 13.3 0.018 0.018 0.069 0.069 dbcsr_work_create 9287 14.6 0.046 0.046 0.066 0.066 dbcsr_data_new 103140 15.3 0.063 0.063 0.063 0.063 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.060 0.060 setup_buffer_matrices 4300 14.4 0.011 0.011 0.056 0.056 dbcsr_mm_csr_init 2150 15.4 0.039 0.039 0.056 0.056 dbcsr_set 4138 14.9 0.005 0.005 0.052 0.052 cp_fm_create 225 11.7 0.052 0.052 0.052 0.052 dbcsr_make_index_list 4300 14.4 0.052 0.052 0.052 0.052 rs_copy_matrix 116 9.6 0.049 0.049 0.049 0.049 pw_zero 116 10.6 0.049 0.049 0.049 0.049 dbcsr_zero 4236 15.8 0.048 0.048 0.048 0.048 rs_grid_zero 475 9.6 0.048 0.048 0.048 0.048 cp_gemm 81 9.0 0.000 0.000 0.048 0.048 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.047 0.047 cp_fm_gemm 81 11.0 0.047 0.047 0.047 0.047 md_write_output 11 3.9 0.039 0.039 0.044 0.044 md_output 10 3.0 0.000 0.000 0.043 0.043 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.041 0.041 cp_fm_upper_to_full 22 12.4 0.041 0.041 0.041 0.041 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.041 0.041 qs_rho_rebuild 11 8.9 0.000 0.000 0.041 0.041 rs_pw_transfer_RS2PW_50 116 11.6 0.040 0.040 0.040 0.040 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 mp_alltoall_i11v 4921 16.1 0.035 0.035 0.035 0.035 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.034 0.034 dbcsr_matrix_vector_mult_local 1666 15.0 0.027 0.027 0.033 0.033 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.033 0.033 build_neighbor_lists_sac_ppl 11 7.9 0.029 0.029 0.029 0.029 dbcsr_fill_wm_from_matrix 431 13.9 0.026 0.026 0.029 0.029 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.027 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.022 0.022 read_qs_kind 2 3.0 0.014 0.014 0.022 0.022 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.022 0.022 merge_index 4695 15.8 0.022 0.022 0.022 0.022 dbcsr_redistribute 139 14.6 0.014 0.014 0.019 0.019 pw_scale 116 10.3 0.018 0.018 0.018 0.018 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.017 multiply_cannon_multrec_finali 2150 16.4 0.004 0.004 0.016 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.015 0.015 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.013 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.013 0.013 dbcsr_mm_multrec_finalize 2150 17.4 0.012 0.012 0.012 0.012 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 dbcsr_scale_anytype 1901 14.8 0.007 0.007 0.011 0.011 dbcsr_scale_d 222 13.5 0.000 0.000 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 parser_read_line 2733 4.0 0.001 0.001 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 parser_read_line_low 5 5.0 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.007 0.007 make_images_sizes 4300 15.4 0.005 0.005 0.006 0.006 cp_fm_to_fm_matrix 71 12.2 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 scf_env_release 3 4.0 0.000 0.000 0.005 0.005 destroy_preconditioner 1 3.0 0.000 0.000 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.005 0.005 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.001 0.001 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 cp_fm_triangular_multiply 11 10.8 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_sum_l 10222 13.5 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 15.4 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 mp_maxloc_dv 1027 1.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=104.486000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=109.121000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=112.065000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=114.197000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=108.300000, yerr=0.0 Timings for H2O-32.inp psmp-8x1: runtime 104 sec psmp-4x2: runtime 109 sec psmp-2x4: runtime 112 sec psmp-1x8: runtime 114 sec ssmp-1x8: runtime 108 sec Mean runtime: 109.6 sec Max deviation: 5.1 sec (4.7%) Summary: Runtime varied by 4.7% (threshold: 15.0%) Status: OK EndDate: 2020-07-11 11:47:09+00:00