StartDate: 2020-02-19 19:04:00+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: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test 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-d3691ee-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 2d9cade4039a Step 3/9 : WORKDIR /workspace ---> Running in 1e0982d96f0b Removing intermediate container 1e0982d96f0b ---> 3ecc1cb160dc Step 4/9 : COPY ./scripts/install_basics.sh . ---> 41eed1587b77 Step 5/9 : RUN ./install_basics.sh ---> Running in 0fa061839c17 debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13917 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 0fa061839c17 ---> 53cefbd02067 Step 6/9 : COPY ./scripts/install_scaling.sh . ---> 0bf03210136f Step 7/9 : RUN ./install_scaling.sh ---> Running in a02e38d1042d './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile cp2k.popt... done. Warming cache by trying to compile cp2k.psmp... done. Warming cache by trying to compile cp2k.ssmp... done. Removing intermediate container a02e38d1042d ---> 66f98405a203 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_scaling.sh ./ ---> 793a432d5dc9 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_scaling.sh"] ---> Running in 120693c3dbfa Removing intermediate container 120693c3dbfa ---> cf9c53330713 Successfully built cf9c53330713 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-scaling-arch-132:gittree-6fc539c-buildargs-93a4719 Pushing image cp2k-scaling... done. #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.popt... done. Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../exe/local/cp2k.popt -i H2O-32.inp -o H2O-32-popt-8x1.out Final total energy: -550.50556087855750 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 97.915 97.917 qs_mol_dyn_low 1 2.0 0.005 0.006 97.676 97.681 qs_forces 11 3.9 0.002 0.002 97.619 97.621 qs_energies 11 4.9 0.001 0.001 89.896 89.900 scf_env_do_scf 11 5.9 0.001 0.001 82.337 82.340 scf_env_do_scf_inner_loop 105 6.5 0.007 0.015 77.650 77.652 velocity_verlet 10 3.0 0.001 0.002 57.017 57.023 qs_rho_update_rho 116 7.6 0.001 0.001 44.901 44.908 calculate_rho_elec 116 8.6 37.748 38.271 44.900 44.907 rebuild_ks_matrix 116 8.3 0.001 0.001 37.522 37.538 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.021 37.522 37.537 qs_ks_update_qs_env 116 7.6 0.001 0.001 33.142 33.157 sum_up_and_integrate 116 10.3 0.049 0.051 31.596 31.613 integrate_v_rspace_low 116 11.3 25.996 26.766 31.547 31.564 dbcsr_multiply_generic 2150 12.4 0.117 0.120 8.424 8.444 pw_transfer 1403 11.6 0.105 0.106 8.074 8.135 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 7.791 7.854 density_rs2pw 116 9.6 0.008 0.008 6.049 7.332 qs_scf_new_mos 105 7.5 0.001 0.001 7.130 7.140 qs_scf_loop_do_ot 105 8.5 0.001 0.001 7.129 7.140 fft_wrap_pw1pw2_140 475 13.2 0.552 0.574 6.809 6.896 ot_scf_mini 105 9.5 0.003 0.003 6.534 6.542 fft3d_ps 1171 14.6 3.553 3.708 5.521 5.576 rs_pw_transfer 950 11.9 0.017 0.018 3.753 5.085 multiply_cannon 2150 13.4 0.251 0.253 4.789 4.971 init_scf_run 11 5.9 0.000 0.001 4.867 4.868 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.867 4.867 init_scf_loop 11 6.9 0.000 0.001 4.674 4.675 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.481 4.482 wfi_extrapolate 11 7.9 0.001 0.001 4.365 4.365 ot_mini 105 10.5 0.001 0.001 3.896 3.905 potential_pw2rs 116 12.3 0.010 0.011 3.742 3.749 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.085 3.212 rs_pw_transfer_RS2PW_140 127 11.5 0.455 0.487 1.848 3.175 mp_waitany 3048 13.7 1.779 3.162 1.779 3.162 mp_waitall_1 91634 16.2 2.807 2.962 2.807 2.962 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.551 2.551 make_m2s 4300 13.4 0.065 0.066 2.450 2.534 rs_distribute_matrix 243 10.9 0.416 0.444 2.061 2.421 qs_ot_get_derivative 105 11.5 0.001 0.001 2.313 2.322 multiply_cannon_multrec 8600 14.4 2.198 2.236 2.210 2.248 make_images 4300 14.4 0.144 0.146 1.935 2.017 mp_alltoall_d11v 2106 13.8 1.473 1.896 1.473 1.896 build_core_ppl_forces 11 5.9 1.687 1.774 1.687 1.774 qs_vxc_create 116 10.3 0.002 0.003 1.677 1.714 xc_vxc_pw_create 116 11.3 0.098 0.102 1.674 1.711 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.562 1.617 ot_diis_step 105 11.5 0.005 0.005 1.562 1.562 multiply_cannon_metrocomm3 8600 14.4 0.029 0.030 1.438 1.481 apply_preconditioner_dbcsr 116 12.6 0.000 0.001 1.473 1.479 apply_single 116 13.6 0.000 0.000 1.473 1.479 xc_rho_set_and_dset_create 116 12.3 0.004 0.005 1.380 1.450 xc_functional_eval 116 13.3 1.339 1.411 1.339 1.411 mp_alltoall_z22v 1171 16.6 1.280 1.378 1.280 1.378 rs_pw_transfer_PW2RS_140 127 13.9 0.526 0.549 1.139 1.166 prepare_preconditioner 11 7.9 0.000 0.000 1.092 1.099 make_preconditioner 11 8.9 0.000 0.000 1.092 1.099 build_core_ppl 11 7.9 1.008 1.051 1.008 1.051 yz_to_x 591 15.1 0.304 0.327 0.986 1.045 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.920 0.992 x_to_yz 580 16.1 0.365 0.388 0.963 0.987 qs_ot_get_p 116 10.4 0.001 0.001 0.963 0.970 mp_sum_d 4062 12.0 0.720 0.956 0.720 0.956 dbcsr_finalize 5430 13.5 0.028 0.029 0.822 0.951 make_images_data 4300 15.4 0.046 0.049 0.819 0.911 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.876 0.899 dbcsr_merge_all 2989 14.6 0.265 0.341 0.760 0.890 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.852 0.859 pw_gather_p 591 14.1 0.840 0.853 0.840 0.853 pw_scatter_p 580 15.2 0.807 0.815 0.807 0.815 hybrid_alltoall_any 4453 16.3 0.186 0.319 0.736 0.815 fft_wrap_pw1pw2_50 232 14.0 0.045 0.047 0.739 0.787 build_kinetic_matrix_low 22 6.9 0.677 0.718 0.688 0.730 pw_poisson_solve 116 10.3 0.226 0.231 0.729 0.730 build_overlap_matrix_low 22 6.9 0.664 0.701 0.676 0.714 calculate_dm_sparse 116 9.5 0.001 0.001 0.669 0.682 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.659 0.664 qs_create_task_list 11 7.9 0.000 0.000 0.601 0.605 generate_qs_task_list 11 8.9 0.340 0.370 0.601 0.605 mp_sum_l 10230 13.5 0.533 0.572 0.533 0.572 dbcsr_complete_redistribute 329 12.2 0.272 0.288 0.477 0.500 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.493 0.494 build_core_ppnl_forces 11 5.9 0.451 0.485 0.451 0.485 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.469 0.473 dbcsr_make_dense_low 7309 15.5 0.043 0.044 0.443 0.450 mp_allgather_i34 2150 14.4 0.259 0.424 0.259 0.424 make_images_pack 4300 15.4 0.391 0.410 0.402 0.420 dbcsr_make_images_dense 3718 14.7 0.033 0.033 0.414 0.419 make_images_sizes 4300 15.4 0.005 0.006 0.367 0.417 mp_alltoall_i44 4300 16.4 0.362 0.412 0.362 0.412 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.402 0.405 rs_grid_zero 602 10.7 0.393 0.397 0.393 0.397 multiply_cannon_metrocomm1 8600 14.4 0.011 0.012 0.346 0.386 calculate_rho_core 11 7.9 0.018 0.020 0.312 0.385 make_dense_data 7309 16.5 0.351 0.359 0.375 0.382 pw_copy 928 12.7 0.376 0.380 0.376 0.380 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.374 0.378 cp_fm_cholesky_invert 11 10.9 0.349 0.372 0.349 0.372 qs_ot_p2m_diag 50 11.0 0.009 0.010 0.347 0.348 rs_pw_transfer_PW2RS_50 116 14.3 0.146 0.148 0.319 0.345 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.309 0.336 pw_integral_ab 116 11.3 0.233 0.236 0.301 0.309 calculate_ecore_overlap 22 5.9 0.000 0.001 0.153 0.303 distribute_tasks 11 9.9 0.081 0.085 0.260 0.290 dbcsr_dot_sd 1166 11.9 0.116 0.119 0.264 0.270 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.265 0.270 tree_to_linear_d 1052 14.6 0.236 0.268 0.236 0.268 rs_pw_transfer_RS2PW_50 116 11.6 0.115 0.118 0.247 0.254 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.209 0.238 dbcsr_data_copy_aa2 1195 14.0 0.189 0.226 0.189 0.226 cp_dbcsr_syevd 50 12.0 0.005 0.005 0.215 0.215 arnoldi_extremal 116 11.4 0.002 0.002 0.204 0.207 arnoldi_normal_ev 116 12.4 0.002 0.003 0.203 0.206 fft_wrap_pw1pw2_20 232 14.0 0.011 0.012 0.187 0.196 pw_axpy 580 10.6 0.181 0.184 0.181 0.184 cp_fm_cholesky_decompose 22 10.9 0.178 0.182 0.178 0.182 dbcsr_destroy 29584 14.1 0.054 0.055 0.151 0.175 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.173 0.174 cp_fm_diag_elpa_base 50 14.0 0.166 0.168 0.173 0.174 dbcsr_create_new 30599 14.9 0.089 0.091 0.172 0.173 ot_scf_init 11 7.9 0.001 0.001 0.170 0.173 make_basis_sm 11 9.8 0.000 0.000 0.168 0.171 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.150 0.155 reorthogonalize_vectors 10 9.0 0.000 0.000 0.152 0.155 dbcsr_data_release 153936 16.1 0.115 0.140 0.128 0.153 mp_alltoall_i22 621 13.8 0.121 0.144 0.121 0.144 build_subspace 116 13.4 0.007 0.007 0.139 0.140 dbcsr_desymmetrize_deep 153 12.3 0.018 0.022 0.130 0.139 dbcsr_copy 2125 11.8 0.110 0.111 0.129 0.132 build_core_ppnl 11 7.9 0.118 0.131 0.118 0.131 create_qs_kind_set 1 2.0 0.000 0.000 0.123 0.127 read_qs_kind 2 3.0 0.048 0.051 0.123 0.127 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.013 0.121 0.126 dbcsr_make_dense 1732 13.9 0.009 0.010 0.120 0.122 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.117 0.121 calculate_w_matrix_ot 11 6.9 0.000 0.001 0.117 0.121 dbcsr_special_finalize 6450 15.4 0.014 0.014 0.116 0.118 cp_fm_upper_to_full 72 14.2 0.085 0.116 0.085 0.116 integrate_v_core_rspace 11 7.9 0.012 0.015 0.105 0.113 load_balance_distributed 11 10.9 0.000 0.000 0.074 0.107 compute_load_list 22 11.9 0.029 0.030 0.071 0.103 calculate_first_density_matrix 1 7.0 0.000 0.000 0.103 0.103 get_current_loads 110 11.7 0.024 0.025 0.069 0.103 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.100 0.101 calculate_ptrace_kp 232 9.3 0.001 0.001 0.099 0.100 qs_init_subsys 1 2.0 0.001 0.001 0.092 0.092 quick_finalize 7759 16.2 0.030 0.031 0.088 0.091 qs_env_setup 1 3.0 0.000 0.000 0.089 0.089 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.089 0.089 pw_env_rebuild 1 5.0 0.000 0.001 0.089 0.089 dbcsr_make_undense 1732 13.9 0.061 0.063 0.082 0.085 cp_gemm 81 9.0 0.000 0.000 0.082 0.084 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.082 0.084 cp_fm_gemm 81 11.0 0.081 0.084 0.081 0.084 dbcsr_add_d 1679 12.8 0.002 0.002 0.081 0.083 mp_alltoall_l 121 12.6 0.046 0.082 0.046 0.082 dbcsr_add_anytype 1679 13.8 0.037 0.038 0.079 0.081 dbcsr_data_new 82683 15.7 0.057 0.058 0.079 0.080 mp_sum_dv 6489 15.2 0.067 0.078 0.067 0.078 parser_read_line 2733 4.0 0.001 0.002 0.075 0.076 parser_read_line_low 5 5.0 0.011 0.067 0.074 0.075 rs_pw_transfer_PW2RS_20 116 14.3 0.031 0.032 0.070 0.074 create_local_tasks 11 10.9 0.039 0.043 0.071 0.073 broadcast_input_information 5 6.0 0.000 0.000 0.062 0.072 dbcsr_make_untransposed_blocks 2581 13.3 0.055 0.063 0.063 0.071 rs_pw_transfer_RS2PW_20 116 11.6 0.027 0.028 0.065 0.068 mp_bcast_i 105 3.0 0.056 0.065 0.056 0.065 setup_buffer_matrices 4300 14.4 0.016 0.017 0.063 0.064 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.063 0.064 pw_zero 116 10.6 0.061 0.063 0.061 0.063 dbcsr_sort_indices 13314 16.4 0.058 0.062 0.058 0.062 dbcsr_new_transposed 933 13.3 0.010 0.010 0.059 0.062 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.059 0.061 merge_index 2989 15.6 0.059 0.061 0.059 0.061 pw_grid_setup 4 6.0 0.000 0.000 0.061 0.061 pw_grid_setup_internal 4 7.0 0.001 0.001 0.061 0.061 multiply_cannon_metrocomm4 6450 14.4 0.024 0.025 0.058 0.061 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.059 0.061 dbcsr_mm_csr_init 2150 15.4 0.039 0.039 0.055 0.057 mp_sum_dm 460 4.9 0.048 0.055 0.048 0.055 mp_isend_dv 18259 15.7 0.048 0.052 0.048 0.052 mp_bcast_b 1781 13.7 0.035 0.051 0.035 0.051 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.047 0.049 calculate_atomic_block_dm 1 8.0 0.001 0.002 0.048 0.048 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.044 0.047 md_write_output 11 3.9 0.006 0.042 0.007 0.047 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.028 0.029 0.045 0.047 dbcsr_make_index_exist 30599 15.9 0.039 0.040 0.046 0.046 dbcsr_fill_wm_from_matrix 431 13.9 0.043 0.045 0.044 0.046 md_output 10 3.0 0.000 0.000 0.008 0.046 dbcsr_iterator_start 32895 15.9 0.035 0.036 0.044 0.045 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.033 0.044 atom_ppint_setup 2 9.0 0.043 0.044 0.043 0.044 pw_grid_sort 4 8.0 0.026 0.030 0.037 0.043 update_particle_set 20 4.0 0.000 0.000 0.038 0.043 dbcsr_redistribute 139 14.6 0.007 0.007 0.037 0.040 arnoldi_init 116 13.4 0.002 0.002 0.036 0.039 dbcsr_iterator_stop 32895 15.9 0.030 0.030 0.036 0.036 setup_rec_index_2d 4300 14.4 0.034 0.035 0.034 0.035 dbcsr_set 4138 14.9 0.004 0.004 0.033 0.034 multiply_cannon_metrocomm2 4300 14.4 0.014 0.014 0.033 0.034 mp_sum_b 3751 13.7 0.032 0.033 0.032 0.033 external_control 115 7.1 0.001 0.001 0.025 0.032 mp_alltoall_l11v 11 11.9 0.030 0.032 0.030 0.032 dbcsr_zero 4236 15.8 0.030 0.031 0.030 0.031 dbcsr_switch_data_area 18430 16.4 0.016 0.017 0.030 0.030 mp_isendrecv_dv 4872 14.0 0.029 0.030 0.029 0.030 copy_fm_to_dbcsr_bc 176 12.2 0.015 0.017 0.026 0.029 dbcsr_reserve_blocks 728 14.3 0.022 0.023 0.026 0.027 rs_pw_transfer_PW2RS_10 116 14.3 0.010 0.010 0.025 0.027 dbcsr_make_dists_dense 1859 13.7 0.019 0.019 0.024 0.026 mp_allocate_d 23250 17.3 0.024 0.025 0.024 0.025 mp_isend_iv 22059 15.8 0.024 0.025 0.024 0.025 mp_sum_iv 262 11.4 0.020 0.025 0.020 0.025 rs_pw_transfer_RS2PW_10 116 11.6 0.009 0.009 0.023 0.025 dbcsr_merge_single_wm 836 14.5 0.006 0.006 0.024 0.024 dbcsr_work_create 11564 14.7 0.018 0.018 0.023 0.024 compute_max_radius 1 6.0 0.023 0.024 0.023 0.024 copy_dbcsr_to_fm_bc 153 12.3 0.020 0.021 0.021 0.022 mp_bcast_dv 1666 16.0 0.011 0.021 0.011 0.021 mp_irecv_dv 18766 15.7 0.018 0.020 0.018 0.020 build_neighbor_lists_sab_all 11 7.9 0.019 0.020 0.019 0.020 load_balance_replicated 11 10.9 0.005 0.005 0.019 0.020 mp_alltoall_i11v 1557 13.9 0.015 0.018 0.015 0.018 cp_fm_create 225 11.7 0.017 0.018 0.017 0.018 dbcsr_matrix_vector_mult_local 1666 15.0 0.014 0.015 0.017 0.018 dbcsr_work_destroy_all 11564 15.7 0.014 0.014 0.017 0.018 compute_evals 116 13.4 0.016 0.018 0.016 0.018 pw_scale 116 10.3 0.016 0.017 0.016 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.015 0.016 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.014 0.015 0.014 0.015 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.013 0.015 build_neighbor_lists_sab_orb 11 7.9 0.013 0.014 0.013 0.014 fill_hash_tables 2150 16.4 0.013 0.014 0.013 0.014 mp_deallocate_d 23250 17.1 0.013 0.014 0.013 0.014 dbcsr_sort_data 836 15.5 0.013 0.014 0.013 0.014 pw_grid_remap 4 8.0 0.002 0.002 0.010 0.013 sort_shells 4 9.0 0.011 0.013 0.011 0.013 mp_irecv_iv 22070 15.8 0.011 0.013 0.011 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.012 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.011 0.012 0.012 0.013 dbcsr_make_index_list 6450 14.4 0.011 0.012 0.011 0.012 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.010 0.011 mp_sum_im3 4 9.0 0.008 0.011 0.008 0.011 pw_grid_assign 4 8.0 0.010 0.011 0.011 0.011 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.010 0.010 mp_deallocate_i 27382 16.6 0.010 0.010 0.010 0.010 cp_fm_triangular_multiply 11 10.8 0.007 0.010 0.007 0.010 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.010 0.008 0.010 dbcsr_iterator_seek 32895 16.9 0.009 0.010 0.009 0.010 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.009 0.009 0.009 mp_cart_create 158 13.2 0.008 0.009 0.008 0.009 mp_allocate_i 27382 16.9 0.008 0.009 0.008 0.009 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.008 qs_rho_rebuild 11 8.9 0.000 0.002 0.007 0.008 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.008 0.008 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.008 0.008 mp_bcast_am 5 7.0 0.006 0.007 0.007 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.007 get_fft_scratch 1172 15.6 0.006 0.007 0.006 0.007 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.006 0.007 DGKS_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 mp_cart_sub 308 13.3 0.007 0.007 0.007 0.007 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.006 0.007 cleanup_scf_loop 11 7.9 0.000 0.000 0.003 0.006 dbcsr_get_data_size_used 5114 14.7 0.006 0.006 0.006 0.006 dbcsr_scale_d 222 13.5 0.000 0.001 0.005 0.006 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.006 0.005 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 transpose_index_local 933 14.3 0.003 0.004 0.005 0.006 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.005 0.005 mp_maxloc_dv 1119 1.0 0.005 0.005 0.005 0.005 dbcsr_copy_into_existing 22 7.9 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.002 0.001 0.005 wfs_update 11 5.9 0.000 0.000 0.005 0.005 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.004 0.005 mp_bcast_av 559 1.0 0.002 0.002 0.004 0.005 mp_environ_l 1603 14.2 0.004 0.005 0.004 0.005 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.004 mp_isend_dm3 1016 13.7 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 topology_control 1 2.0 0.001 0.001 0.004 0.004 optimize_load_list 11 11.9 0.000 0.000 0.003 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 mp_environ_c 1171 15.6 0.003 0.004 0.003 0.004 mp_irecv_dm3 1016 13.7 0.003 0.004 0.003 0.004 mp_comm_compare 1174 15.6 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.004 mp_allgather_l 121 12.6 0.003 0.003 0.003 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_bcast_i3 11 12.9 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.002 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 qs_scf_loop_print 105 7.5 0.002 0.003 0.002 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 mp_max_i 395 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 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 pw_poisson_rebuild 116 11.3 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_sum_root_iv 11 12.9 0.001 0.002 0.001 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 cp_fm_release 230 11.4 0.001 0.002 0.001 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_bcast_im 117 14.3 0.001 0.002 0.001 0.002 topology_generate_bond 1 4.0 0.000 0.000 0.002 0.002 mp_sync 4 7.0 0.001 0.002 0.001 0.002 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 diamat_all 1 4.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 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 atom_int_setup 2 9.0 0.001 0.001 0.001 0.001 mp_sum_partial_im 11 12.9 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_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 mp_sum_i 12 4.6 0.001 0.001 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 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 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 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 mp_sum_im 5 6.8 0.001 0.001 0.001 0.001 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.001 init_qs_kind 2 4.0 0.000 0.000 0.000 0.001 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.001 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 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 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 topology_coordinate_pack 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 transport_current 11 9.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 distribute_molecules_1d 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 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 cp_ddapc_init 11 7.9 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_1 1 5.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 topology_generate_bond_2 1 5.0 0.000 0.000 0.000 0.000 topology_generate_bond_6 1 5.0 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_1 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 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 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 mp_cart_coords 32 9.0 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 topology_generate_molecule 1 4.0 0.000 0.000 0.000 0.000 check_generate_mol 1 6.0 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 ------------------------------------------------------------------------------- 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: -550.50556087855693 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.009 90.650 90.653 qs_mol_dyn_low 1 2.0 0.005 0.005 90.523 90.529 qs_forces 11 3.9 0.001 0.002 90.470 90.473 qs_energies 11 4.9 0.001 0.001 83.081 83.084 scf_env_do_scf 11 5.9 0.001 0.001 75.740 75.742 scf_env_do_scf_inner_loop 105 6.5 0.006 0.014 71.426 71.429 velocity_verlet 10 3.0 0.001 0.001 53.511 53.517 qs_rho_update_rho 116 7.6 0.001 0.001 41.850 41.855 calculate_rho_elec 116 8.6 35.778 36.363 41.849 41.854 rebuild_ks_matrix 116 8.3 0.001 0.001 34.406 34.415 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.019 34.406 34.414 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.286 30.293 sum_up_and_integrate 116 10.3 0.040 0.041 29.197 29.239 integrate_v_rspace_low 116 11.3 24.699 25.105 29.157 29.200 dbcsr_multiply_generic 2150 12.4 0.112 0.114 7.495 7.510 pw_transfer 1403 11.6 0.092 0.093 6.888 6.949 fft_wrap_pw1pw2 1171 12.6 0.011 0.012 6.649 6.710 qs_scf_new_mos 105 7.5 0.001 0.001 6.465 6.479 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.464 6.478 density_rs2pw 116 9.6 0.007 0.007 5.125 6.247 fft_wrap_pw1pw2_140 475 13.2 0.488 0.496 5.848 5.931 ot_scf_mini 105 9.5 0.002 0.003 5.922 5.930 init_scf_run 11 5.9 0.000 0.001 4.644 4.644 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.644 4.644 fft3d_ps 1171 14.6 3.095 3.203 4.575 4.631 rs_pw_transfer 950 11.9 0.015 0.016 3.183 4.374 init_scf_loop 11 6.9 0.000 0.000 4.301 4.301 multiply_cannon 2150 13.4 0.269 0.272 4.133 4.220 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.205 4.207 wfi_extrapolate 11 7.9 0.001 0.001 4.169 4.169 ot_mini 105 10.5 0.001 0.001 3.542 3.549 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.031 3.172 potential_pw2rs 116 12.3 0.009 0.009 3.092 3.097 rs_pw_transfer_RS2PW_140 127 11.5 0.396 0.417 1.649 2.839 mp_waitany 3048 13.7 1.543 2.785 1.543 2.785 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.567 2.567 make_m2s 4300 13.4 0.063 0.065 2.298 2.362 qs_ot_get_derivative 105 11.5 0.001 0.001 2.212 2.220 mp_waitall_1 91634 16.2 2.012 2.187 2.012 2.187 multiply_cannon_multrec 8600 14.4 2.081 2.128 2.092 2.140 rs_distribute_matrix 243 10.9 0.403 0.436 1.596 1.785 make_images 4300 14.4 0.194 0.200 1.717 1.763 build_core_ppl_forces 11 5.9 1.649 1.737 1.649 1.737 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.550 1.665 qs_vxc_create 116 10.3 0.002 0.002 1.560 1.596 xc_vxc_pw_create 116 11.3 0.095 0.099 1.558 1.594 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.330 1.378 xc_functional_eval 116 13.3 1.293 1.343 1.293 1.343 ot_diis_step 105 11.5 0.005 0.005 1.314 1.315 mp_alltoall_d11v 2106 13.8 1.033 1.314 1.033 1.314 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.225 1.235 apply_single 116 13.6 0.000 0.001 1.225 1.234 multiply_cannon_metrocomm3 8600 14.4 0.028 0.029 1.029 1.095 build_core_ppl 11 7.9 0.991 1.062 0.991 1.062 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.941 1.016 mp_alltoall_z22v 1171 16.6 0.854 0.973 0.854 0.973 rs_pw_transfer_PW2RS_140 127 13.9 0.449 0.462 0.947 0.958 prepare_preconditioner 11 7.9 0.000 0.000 0.948 0.954 make_preconditioner 11 8.9 0.000 0.000 0.948 0.954 qs_ot_get_p 116 10.4 0.001 0.001 0.926 0.934 dbcsr_finalize 5430 13.5 0.049 0.050 0.779 0.928 dbcsr_merge_all 2989 14.6 0.249 0.326 0.694 0.841 mp_sum_d 4062 12.0 0.532 0.809 0.532 0.809 pw_scatter_p 580 15.2 0.793 0.798 0.793 0.798 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.793 0.795 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.767 0.785 x_to_yz 580 16.1 0.341 0.358 0.750 0.779 yz_to_x 591 15.1 0.268 0.289 0.712 0.771 pw_gather_p 591 14.1 0.723 0.733 0.723 0.733 build_kinetic_matrix_low 22 6.9 0.671 0.719 0.684 0.731 build_overlap_matrix_low 22 6.9 0.663 0.702 0.675 0.715 make_images_data 4300 15.4 0.047 0.050 0.652 0.713 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.660 0.665 hybrid_alltoall_any 4453 16.3 0.178 0.298 0.595 0.639 calculate_dm_sparse 116 9.5 0.001 0.001 0.611 0.618 fft_wrap_pw1pw2_50 232 14.0 0.043 0.045 0.584 0.605 pw_poisson_solve 116 10.3 0.189 0.193 0.604 0.605 qs_create_task_list 11 7.9 0.000 0.000 0.585 0.591 generate_qs_task_list 11 8.9 0.335 0.364 0.585 0.591 dbcsr_make_dense_low 7309 15.5 0.044 0.045 0.461 0.481 build_core_ppnl_forces 11 5.9 0.433 0.472 0.433 0.472 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.468 0.469 dbcsr_make_images_dense 3718 14.7 0.034 0.035 0.445 0.466 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.443 0.445 dbcsr_complete_redistribute 329 12.2 0.241 0.253 0.419 0.443 calculate_rho_core 11 7.9 0.017 0.019 0.348 0.426 make_dense_data 7309 16.5 0.323 0.342 0.392 0.412 mp_sum_l 10230 13.5 0.365 0.399 0.365 0.399 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.378 0.383 make_images_pack 4300 15.4 0.339 0.362 0.352 0.375 rs_grid_zero 602 10.7 0.356 0.362 0.356 0.362 qs_ot_p2m_diag 50 11.0 0.009 0.010 0.345 0.347 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.337 0.345 pw_copy 928 12.7 0.323 0.330 0.323 0.330 cp_fm_cholesky_invert 11 10.9 0.301 0.328 0.301 0.328 make_images_sizes 4300 15.4 0.005 0.006 0.275 0.321 mp_alltoall_i44 4300 16.4 0.270 0.315 0.270 0.315 calculate_ecore_overlap 22 5.9 0.000 0.001 0.156 0.305 dbcsr_create_new 30599 14.9 0.170 0.175 0.296 0.303 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.268 0.296 mp_allgather_i34 2150 14.4 0.177 0.288 0.177 0.288 multiply_cannon_metrocomm1 8600 14.4 0.011 0.012 0.258 0.281 distribute_tasks 11 9.9 0.076 0.081 0.251 0.277 pw_integral_ab 116 11.3 0.209 0.210 0.246 0.252 rs_pw_transfer_PW2RS_50 116 14.3 0.120 0.122 0.238 0.252 tree_to_linear_d 1052 14.6 0.208 0.243 0.208 0.243 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.228 0.232 dbcsr_dot_sd 1166 11.9 0.103 0.106 0.204 0.213 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.208 0.209 arnoldi_extremal 116 11.4 0.001 0.001 0.203 0.205 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.174 0.204 arnoldi_normal_ev 116 12.4 0.002 0.003 0.202 0.204 rs_pw_transfer_RS2PW_50 116 11.6 0.098 0.102 0.191 0.197 dbcsr_data_copy_aa2 1195 14.0 0.165 0.196 0.165 0.196 dbcsr_destroy 29584 14.1 0.054 0.055 0.144 0.175 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.170 0.170 cp_fm_diag_elpa_base 50 14.0 0.164 0.166 0.170 0.170 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.163 0.169 pw_axpy 580 10.6 0.163 0.167 0.163 0.167 make_basis_sm 11 9.8 0.000 0.000 0.159 0.163 cp_fm_cholesky_decompose 22 10.9 0.158 0.162 0.158 0.162 ot_scf_init 11 7.9 0.001 0.001 0.155 0.159 dbcsr_data_release 153936 16.1 0.114 0.144 0.128 0.157 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.142 0.146 reorthogonalize_vectors 10 9.0 0.000 0.000 0.143 0.146 build_subspace 116 13.4 0.007 0.007 0.140 0.141 dbcsr_add_d 1679 12.8 0.002 0.002 0.133 0.138 dbcsr_add_anytype 1679 13.8 0.041 0.043 0.131 0.136 dbcsr_make_dense 1732 13.9 0.009 0.009 0.134 0.136 dbcsr_copy 2125 11.8 0.093 0.096 0.131 0.135 build_core_ppnl 11 7.9 0.115 0.133 0.115 0.133 dbcsr_special_finalize 6450 15.4 0.016 0.017 0.126 0.128 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.126 0.127 dbcsr_desymmetrize_deep 153 12.3 0.017 0.018 0.117 0.126 mp_alltoall_i22 621 13.8 0.102 0.119 0.102 0.119 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.108 0.109 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.108 0.109 cp_fm_upper_to_full 72 14.2 0.081 0.108 0.081 0.108 load_balance_distributed 11 10.9 0.000 0.000 0.078 0.107 dbcsr_make_undense 1732 13.9 0.064 0.065 0.104 0.105 compute_load_list 22 11.9 0.027 0.029 0.076 0.103 get_current_loads 110 11.7 0.021 0.022 0.071 0.101 dbcsr_iterator_start 32895 15.9 0.081 0.083 0.095 0.097 quick_finalize 7759 16.2 0.036 0.037 0.094 0.096 integrate_v_core_rspace 11 7.9 0.011 0.012 0.092 0.094 dbcsr_make_index_exist 30599 15.9 0.079 0.081 0.088 0.090 dbcsr_make_untransposed_blocks 2581 13.3 0.069 0.077 0.078 0.087 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.084 0.085 calculate_ptrace_kp 232 9.3 0.001 0.001 0.083 0.084 setup_buffer_matrices 4300 14.4 0.016 0.016 0.082 0.084 mp_alltoall_l 121 12.6 0.050 0.080 0.050 0.080 dbcsr_data_new 82683 15.7 0.059 0.061 0.077 0.080 cp_gemm 81 9.0 0.000 0.000 0.077 0.079 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.077 0.078 cp_fm_gemm 81 11.0 0.077 0.078 0.077 0.078 qs_init_subsys 1 2.0 0.001 0.001 0.077 0.077 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.075 0.075 qs_env_setup 1 3.0 0.000 0.000 0.075 0.075 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.074 0.075 pw_env_rebuild 1 5.0 0.000 0.000 0.074 0.075 create_local_tasks 11 10.9 0.037 0.042 0.068 0.069 merge_index 2989 15.6 0.061 0.066 0.061 0.066 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.062 0.065 dbcsr_iterator_stop 32895 15.9 0.054 0.056 0.062 0.063 calculate_first_density_matrix 1 7.0 0.000 0.000 0.062 0.063 mp_sum_dv 6489 15.2 0.051 0.062 0.051 0.062 dbcsr_sort_indices 13314 16.4 0.057 0.061 0.057 0.061 dbcsr_new_transposed 933 13.3 0.010 0.010 0.057 0.059 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.056 0.058 rs_pw_transfer_PW2RS_20 116 14.3 0.027 0.028 0.054 0.057 multiply_cannon_metrocomm4 6450 14.4 0.024 0.024 0.053 0.054 dbcsr_mm_csr_init 2150 15.4 0.036 0.037 0.052 0.054 pw_zero 116 10.6 0.053 0.053 0.053 0.053 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.031 0.035 0.048 0.052 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.024 0.049 0.051 mp_sum_dm 460 4.9 0.044 0.051 0.044 0.051 pw_grid_setup 4 6.0 0.000 0.000 0.048 0.048 pw_grid_setup_internal 4 7.0 0.001 0.001 0.048 0.048 setup_rec_index_2d 4300 14.4 0.047 0.048 0.047 0.048 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.043 0.046 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.044 0.046 mp_isend_dv 18259 15.7 0.041 0.044 0.041 0.044 md_write_output 11 3.9 0.005 0.039 0.007 0.044 md_output 10 3.0 0.000 0.000 0.007 0.043 dbcsr_fill_wm_from_matrix 431 13.9 0.039 0.041 0.040 0.042 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.034 0.040 update_particle_set 20 4.0 0.000 0.000 0.035 0.040 dbcsr_set 4138 14.9 0.005 0.005 0.037 0.038 dbcsr_zero 4236 15.8 0.033 0.034 0.033 0.034 pw_grid_sort 4 8.0 0.023 0.023 0.033 0.033 dbcsr_switch_data_area 18430 16.4 0.017 0.018 0.032 0.033 arnoldi_init 116 13.4 0.002 0.002 0.030 0.032 create_qs_kind_set 1 2.0 0.000 0.000 0.030 0.032 read_qs_kind 2 3.0 0.016 0.018 0.030 0.032 mp_alltoall_l11v 11 11.9 0.029 0.032 0.029 0.032 multiply_cannon_metrocomm2 4300 14.4 0.014 0.015 0.030 0.031 dbcsr_redistribute 139 14.6 0.006 0.007 0.028 0.031 dbcsr_make_dists_dense 1859 13.7 0.023 0.024 0.030 0.030 mp_bcast_b 1781 13.7 0.023 0.029 0.023 0.029 dbcsr_merge_single_wm 836 14.5 0.009 0.010 0.026 0.027 dbcsr_make_index_list 6450 14.4 0.025 0.026 0.025 0.026 mp_isendrecv_dv 4872 14.0 0.024 0.026 0.024 0.026 dbcsr_reserve_blocks 728 14.3 0.021 0.021 0.025 0.026 copy_fm_to_dbcsr_bc 176 12.2 0.014 0.015 0.025 0.026 dbcsr_work_create 11564 14.7 0.018 0.018 0.024 0.025 mp_sum_b 3751 13.7 0.024 0.024 0.024 0.024 rs_pw_transfer_PW2RS_10 116 14.3 0.009 0.009 0.022 0.023 compute_max_radius 1 6.0 0.022 0.023 0.022 0.023 external_control 115 7.1 0.000 0.001 0.016 0.022 mp_isend_iv 22059 15.8 0.021 0.022 0.021 0.022 build_neighbor_lists_sab_all 11 7.9 0.020 0.021 0.020 0.021 dbcsr_matrix_vector_mult_local 1666 15.0 0.016 0.016 0.020 0.020 copy_dbcsr_to_fm_bc 153 12.3 0.019 0.019 0.019 0.020 mp_allocate_d 23250 17.3 0.019 0.020 0.019 0.020 dbcsr_work_destroy_all 11564 15.7 0.015 0.015 0.019 0.020 dbcsr_copy_into_existing 22 7.9 0.018 0.019 0.018 0.019 mp_sum_iv 262 11.4 0.016 0.019 0.016 0.019 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.009 0.018 0.019 mp_irecv_dv 18766 15.7 0.016 0.017 0.016 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.017 0.016 0.017 load_balance_replicated 11 10.9 0.005 0.005 0.017 0.017 compute_evals 116 13.4 0.016 0.017 0.016 0.017 mp_alltoall_i11v 1557 13.9 0.012 0.017 0.012 0.017 pw_scale 116 10.3 0.015 0.016 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.015 0.016 0.015 0.016 build_neighbor_lists_sab_orb 11 7.9 0.014 0.015 0.014 0.015 mp_bcast_dv 1666 16.0 0.009 0.015 0.009 0.015 cp_fm_create 225 11.7 0.013 0.015 0.013 0.015 parser_read_line 2733 4.0 0.001 0.001 0.014 0.014 mp_deallocate_d 23250 17.1 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 32895 16.9 0.013 0.014 0.013 0.014 dbcsr_sort_data 836 15.5 0.013 0.014 0.013 0.014 fill_hash_tables 2150 16.4 0.013 0.013 0.013 0.013 parser_read_line_low 5 5.0 0.003 0.008 0.013 0.013 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.010 0.013 mp_deallocate_i 27382 16.6 0.012 0.012 0.012 0.012 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.012 0.012 mp_irecv_iv 22070 15.8 0.010 0.012 0.010 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.012 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.011 0.012 dbcsr_mm_multrec_finalize 2150 15.4 0.010 0.011 0.011 0.012 dbcsr_cholesky_invert 11 12.9 0.004 0.005 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.010 0.011 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.010 0.011 build_neighbor_lists_sap_ppnl 11 7.9 0.009 0.010 0.009 0.010 mp_allocate_i 27382 16.9 0.010 0.010 0.010 0.010 pw_grid_assign 4 8.0 0.010 0.010 0.010 0.010 create_fast_col_vec_access_d 1666 16.0 0.006 0.006 0.010 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.009 0.010 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.010 0.009 0.010 mp_cart_create 158 13.2 0.008 0.009 0.008 0.009 dbcsr_get_data_size_used 5114 14.7 0.008 0.008 0.008 0.008 cp_fm_triangular_multiply 11 10.8 0.005 0.008 0.005 0.008 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.008 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.008 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.007 mp_bcast_i 105 3.0 0.006 0.007 0.006 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 mp_cart_sub 308 13.3 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 mp_maxloc_dv 1119 1.0 0.005 0.006 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 transpose_index_local 933 14.3 0.003 0.003 0.005 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.005 0.005 mp_bcast_av 559 1.0 0.002 0.002 0.004 0.005 wfs_update 11 5.9 0.000 0.000 0.004 0.005 dbcsr_make_index_local_row 6450 14.4 0.004 0.005 0.004 0.005 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.005 write_trajectory 44 4.9 0.001 0.001 0.001 0.005 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 mp_environ_l 1603 14.2 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 cleanup_scf_loop 11 7.9 0.000 0.000 0.003 0.004 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.003 0.004 mp_isend_dm3 1016 13.7 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.004 0.004 mp_rank_compare 1171 15.6 0.003 0.004 0.003 0.004 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.004 mp_irecv_dm3 1016 13.7 0.003 0.004 0.003 0.004 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.003 0.004 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 optimize_load_list 11 11.9 0.000 0.000 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.003 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 mp_max_i 395 1.6 0.002 0.003 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.003 mp_bcast_i3 11 12.9 0.001 0.003 0.001 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 mp_allgather_l 121 12.6 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 mp_sum_root_iv 11 12.9 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 rot_ana 1 3.0 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.001 0.002 0.001 0.002 connectivity_control 1 3.0 0.000 0.000 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.002 0.001 0.002 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.002 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 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 diamat_all 1 4.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.001 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 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 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 destroy_preconditioner 1 3.0 0.000 0.001 0.000 0.001 atom_int_setup 2 9.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 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 restraint_control 11 3.9 0.000 0.000 0.001 0.001 pw_create 373 12.8 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 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 init_qs_kind_set 1 3.0 0.000 0.000 0.001 0.001 init_qs_kind 2 4.0 0.000 0.000 0.001 0.001 init_orb_basis_set 2 5.0 0.000 0.000 0.001 0.001 init_cphi_and_sphi 2 6.0 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.001 0.000 0.001 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_scf_post_local_energy 11 8.9 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 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 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 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 init_interaction_radii 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 qs_scf_post_local_stress 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 transport_current 11 9.9 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_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 create_destination_list *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 11 11.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 0.000 0.000 0.000 0.000 qs_scf_post_efg 11 6.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 write_mos_molden 11 8.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 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_4 1 4.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 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: -550.50556087855853 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 95.687 95.689 qs_mol_dyn_low 1 2.0 0.005 0.005 95.508 95.509 qs_forces 11 3.9 0.001 0.001 95.453 95.456 qs_energies 11 4.9 0.001 0.001 87.331 87.334 scf_env_do_scf 11 5.9 0.001 0.001 79.308 79.311 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 74.365 74.367 velocity_verlet 10 3.0 0.001 0.001 56.235 56.247 qs_rho_update_rho 116 7.6 0.001 0.001 44.314 44.317 calculate_rho_elec 116 8.6 37.931 39.237 44.313 44.316 rebuild_ks_matrix 116 8.3 0.001 0.001 35.049 35.058 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 35.049 35.058 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.945 30.955 sum_up_and_integrate 116 10.3 0.061 0.062 28.424 29.347 integrate_v_rspace_low 116 11.3 25.250 26.177 28.362 29.286 dbcsr_multiply_generic 2150 12.4 0.115 0.118 8.330 9.681 density_rs2pw 116 9.6 0.008 0.008 6.157 8.216 pw_transfer 1403 11.6 0.097 0.098 7.518 7.538 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 7.272 7.290 qs_scf_new_mos 105 7.5 0.001 0.001 6.492 6.495 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.491 6.494 fft_wrap_pw1pw2_140 475 13.2 0.477 0.480 6.386 6.418 ot_scf_mini 105 9.5 0.002 0.003 5.917 5.922 rs_pw_transfer 950 11.9 0.015 0.016 3.630 5.749 mp_waitall_1 71650 16.4 3.218 5.328 3.218 5.328 fft3d_ps 1171 14.6 3.262 3.282 5.114 5.127 init_scf_loop 11 6.9 0.000 0.000 4.922 4.923 init_scf_run 11 5.9 0.000 0.001 4.828 4.828 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.828 4.828 rs_pw_transfer_RS2PW_140 127 11.5 0.567 0.583 2.308 4.419 wfi_extrapolate 11 7.9 0.001 0.001 4.351 4.351 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.241 4.241 multiply_cannon 2150 13.4 0.244 0.246 3.604 3.959 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.812 3.868 ot_mini 105 10.5 0.001 0.001 3.526 3.530 potential_pw2rs 116 12.3 0.013 0.013 3.069 3.069 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.033 3.034 make_m2s 4300 13.4 0.059 0.060 2.630 2.804 mp_sum_l 10230 13.5 1.207 2.566 1.207 2.566 multiply_cannon_multrec 4300 14.4 2.450 2.498 2.463 2.511 qs_ot_get_derivative 105 11.5 0.001 0.001 2.217 2.222 make_images 4300 14.4 0.380 0.413 1.973 2.150 build_core_ppl_forces 11 5.9 1.990 2.061 1.990 2.061 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.861 1.895 qs_vxc_create 116 10.3 0.002 0.002 1.680 1.692 xc_vxc_pw_create 116 11.3 0.188 0.188 1.678 1.690 prepare_preconditioner 11 7.9 0.000 0.000 1.518 1.520 make_preconditioner 11 8.9 0.000 0.000 1.518 1.520 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.402 1.410 xc_functional_eval 116 13.3 1.364 1.372 1.364 1.372 ot_diis_step 105 11.5 0.004 0.005 1.297 1.297 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.163 1.241 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.181 1.183 apply_single 116 13.6 0.000 0.000 1.180 1.183 build_core_ppl 11 7.9 1.124 1.158 1.124 1.158 mp_alltoall_z22v 1171 16.6 1.121 1.137 1.121 1.137 make_images_data 4300 15.4 0.044 0.046 0.872 1.107 hybrid_alltoall_any 4453 16.3 0.291 0.488 0.894 1.105 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.050 1.080 x_to_yz 580 16.1 0.393 0.398 0.946 0.956 qs_ot_get_p 116 10.4 0.001 0.001 0.932 0.933 build_kinetic_matrix_low 22 6.9 0.900 0.905 0.923 0.929 build_overlap_matrix_low 22 6.9 0.893 0.900 0.915 0.922 yz_to_x 591 15.1 0.320 0.322 0.888 0.895 rs_pw_transfer_PW2RS_140 127 13.9 0.548 0.552 0.864 0.865 dbcsr_complete_redistribute 329 12.2 0.460 0.480 0.761 0.858 pw_poisson_solve 116 10.3 0.280 0.282 0.851 0.852 pw_scatter_p 580 15.2 0.819 0.828 0.819 0.828 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.824 0.827 pw_gather_p 591 14.1 0.787 0.794 0.787 0.794 qs_create_task_list 11 7.9 0.000 0.000 0.729 0.750 generate_qs_task_list 11 8.9 0.633 0.651 0.729 0.750 fft_wrap_pw1pw2_50 232 14.0 0.046 0.047 0.639 0.651 calculate_dm_sparse 116 9.5 0.001 0.001 0.648 0.650 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.644 0.649 mp_allgather_i34 2150 14.4 0.254 0.595 0.254 0.595 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.489 0.571 dbcsr_make_dense_low 5450 15.5 0.036 0.037 0.562 0.565 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.554 0.558 build_core_ppnl_forces 11 5.9 0.514 0.539 0.514 0.539 cp_fm_cholesky_invert 11 10.9 0.449 0.512 0.449 0.512 dbcsr_make_images_dense 3718 14.7 0.025 0.025 0.508 0.512 make_dense_data 5450 16.5 0.434 0.439 0.506 0.509 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.488 0.489 mp_sum_d 4054 12.0 0.353 0.464 0.353 0.464 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.455 0.458 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.347 0.428 pw_integral_ab 116 11.3 0.357 0.359 0.399 0.404 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.400 0.402 calculate_rho_core 11 7.9 0.034 0.034 0.307 0.362 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.359 0.360 qs_ot_p2m_diag 50 11.0 0.016 0.017 0.355 0.357 dbcsr_finalize 5303 13.6 0.060 0.062 0.348 0.350 pw_copy 928 12.7 0.335 0.338 0.335 0.338 multiply_cannon_metrocomm1 4300 14.4 0.010 0.011 0.277 0.322 dbcsr_create_new 24197 14.8 0.173 0.178 0.298 0.302 make_images_sizes 4300 15.4 0.006 0.006 0.228 0.300 mp_alltoall_i44 4300 16.4 0.222 0.294 0.222 0.294 make_images_pack 4300 15.4 0.245 0.262 0.258 0.275 dbcsr_dot_sd 1166 11.9 0.186 0.188 0.255 0.261 dbcsr_merge_all 4695 14.8 0.113 0.114 0.255 0.256 mp_alltoall_i22 621 13.8 0.131 0.229 0.131 0.229 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.221 0.221 arnoldi_extremal 116 11.4 0.001 0.002 0.210 0.212 arnoldi_normal_ev 116 12.4 0.002 0.003 0.209 0.211 cp_fm_upper_to_full 72 14.2 0.131 0.207 0.131 0.207 calculate_ecore_overlap 22 5.9 0.001 0.001 0.087 0.200 dbcsr_desymmetrize_deep 153 12.3 0.035 0.039 0.193 0.199 rs_grid_zero 475 9.6 0.197 0.199 0.197 0.199 fft_wrap_pw1pw2_20 232 14.0 0.012 0.012 0.187 0.188 cp_fm_cholesky_decompose 22 10.9 0.185 0.186 0.185 0.186 rs_pw_transfer_RS2PW_50 116 11.6 0.100 0.101 0.172 0.179 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.178 0.178 cp_fm_diag_elpa_base 50 14.0 0.171 0.174 0.177 0.178 pw_axpy 580 10.6 0.171 0.173 0.171 0.173 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.164 0.166 make_basis_sm 11 9.8 0.000 0.000 0.163 0.165 dbcsr_make_dense 1732 13.9 0.009 0.010 0.160 0.164 rs_pw_transfer_PW2RS_50 116 14.3 0.097 0.097 0.161 0.162 dbcsr_copy 1998 11.9 0.068 0.069 0.155 0.159 dbcsr_make_undense 1732 13.9 0.102 0.103 0.148 0.150 dbcsr_add_d 1679 12.8 0.002 0.002 0.147 0.149 build_subspace 116 13.4 0.007 0.007 0.149 0.149 reorthogonalize_vectors 10 9.0 0.000 0.000 0.148 0.149 dbcsr_add_anytype 1679 13.8 0.047 0.050 0.145 0.147 ot_scf_init 11 7.9 0.001 0.001 0.138 0.141 mp_alltoall_d11v 1863 14.0 0.109 0.138 0.109 0.138 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.136 0.137 calculate_ptrace_kp 232 9.3 0.001 0.001 0.135 0.137 dbcsr_special_finalize 4300 15.4 0.012 0.012 0.133 0.135 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.134 0.135 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.134 0.135 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.130 0.130 build_core_ppnl 11 7.9 0.116 0.127 0.116 0.127 qs_init_subsys 1 2.0 0.001 0.001 0.127 0.127 multiply_cannon_metrocomm3 4300 14.4 0.008 0.009 0.115 0.126 qs_env_setup 1 3.0 0.000 0.000 0.125 0.125 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.125 0.125 pw_env_rebuild 1 5.0 0.000 0.000 0.124 0.125 quick_finalize 4592 16.4 0.050 0.052 0.121 0.123 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.099 0.103 dbcsr_iterator_start 31025 15.8 0.084 0.086 0.098 0.101 dbcsr_data_release 135322 15.9 0.085 0.088 0.097 0.100 dbcsr_destroy 23182 14.0 0.046 0.047 0.099 0.100 pw_grid_setup 4 6.0 0.000 0.000 0.099 0.099 pw_grid_setup_internal 4 7.0 0.001 0.001 0.099 0.099 distribute_tasks 11 9.9 0.096 0.099 0.096 0.099 dbcsr_make_untransposed_blocks 2581 13.3 0.085 0.087 0.095 0.097 dbcsr_make_index_exist 24197 15.8 0.090 0.091 0.096 0.096 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.058 0.060 0.088 0.089 integrate_v_core_rspace 11 7.9 0.018 0.019 0.088 0.088 dbcsr_sort_indices 10595 16.4 0.079 0.082 0.079 0.082 cp_gemm 81 9.0 0.000 0.000 0.081 0.081 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.081 0.081 dbcsr_data_copy_aa2 2401 15.2 0.080 0.081 0.080 0.081 cp_fm_gemm 81 11.0 0.080 0.081 0.080 0.081 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.076 0.077 dbcsr_iterator_stop 31025 15.8 0.066 0.068 0.073 0.076 dbcsr_data_new 74970 15.5 0.055 0.056 0.071 0.072 setup_buffer_matrices 4300 14.4 0.013 0.013 0.071 0.072 pw_grid_sort 4 8.0 0.051 0.051 0.070 0.071 calculate_first_density_matrix 1 7.0 0.000 0.000 0.069 0.070 dbcsr_copy_into_existing 22 7.9 0.065 0.067 0.066 0.067 dbcsr_new_transposed 933 13.3 0.012 0.012 0.064 0.066 pw_zero 116 10.6 0.056 0.062 0.056 0.062 dbcsr_add_wm_from_matrix 431 12.9 0.013 0.015 0.057 0.059 setup_rec_index_2d 4300 14.4 0.055 0.057 0.055 0.057 dbcsr_mm_multrec_init 2150 14.4 0.004 0.005 0.055 0.055 mp_sum_dv 6489 15.2 0.044 0.051 0.044 0.051 dbcsr_mm_csr_init 2150 15.4 0.036 0.037 0.051 0.051 fft_wrap_pw1pw2_10 232 14.0 0.004 0.005 0.047 0.048 md_write_output 11 3.9 0.011 0.042 0.013 0.047 mp_sum_dm 460 4.9 0.035 0.046 0.035 0.046 dbcsr_set 4138 14.9 0.005 0.005 0.045 0.045 md_output 10 3.0 0.000 0.000 0.013 0.044 rs_pw_transfer_PW2RS_20 116 14.3 0.024 0.025 0.043 0.044 dbcsr_fill_wm_from_matrix 431 13.9 0.040 0.042 0.042 0.043 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.009 0.036 0.043 dbcsr_reserve_blocks 728 14.3 0.036 0.037 0.042 0.043 update_particle_set 20 4.0 0.000 0.000 0.032 0.042 dbcsr_zero 4236 15.8 0.041 0.042 0.041 0.042 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.025 0.041 0.041 build_neighbor_lists_sab_all 11 7.9 0.041 0.041 0.041 0.041 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.020 0.037 0.039 merge_index 4695 15.8 0.033 0.035 0.033 0.035 dbcsr_make_dists_dense 1859 13.7 0.026 0.027 0.032 0.033 mp_isend_dv 8578 16.1 0.026 0.033 0.026 0.033 dbcsr_make_index_list 4300 14.4 0.030 0.031 0.030 0.031 create_qs_kind_set 1 2.0 0.000 0.000 0.030 0.031 read_qs_kind 2 3.0 0.015 0.016 0.030 0.031 mp_bcast_b 1781 13.7 0.018 0.030 0.018 0.030 arnoldi_init 116 13.4 0.002 0.002 0.027 0.029 dbcsr_redistribute 139 14.6 0.010 0.011 0.027 0.029 build_neighbor_lists_sab_orb 11 7.9 0.028 0.028 0.028 0.028 dbcsr_work_create 9287 14.6 0.019 0.019 0.026 0.027 dbcsr_work_destroy_all 9287 15.6 0.017 0.018 0.026 0.026 copy_dbcsr_to_fm_bc 153 12.3 0.025 0.025 0.025 0.025 dbcsr_matrix_vector_mult_local 1666 15.0 0.020 0.020 0.024 0.025 multiply_cannon_metrocomm2 2150 14.4 0.008 0.009 0.022 0.024 dbcsr_switch_data_area 13404 16.2 0.013 0.013 0.023 0.024 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 pw_grid_assign 4 8.0 0.020 0.021 0.021 0.021 tree_to_linear_d 925 14.8 0.020 0.021 0.020 0.021 sort_shells 4 9.0 0.020 0.020 0.020 0.020 pw_scale 116 10.3 0.017 0.018 0.017 0.018 external_control 115 7.1 0.000 0.001 0.012 0.018 multiply_cannon_metrocomm4 2150 14.4 0.007 0.007 0.017 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 mp_isendrecv_dv 2850 13.9 0.015 0.017 0.015 0.017 mp_isend_iv 12856 16.0 0.014 0.017 0.014 0.017 mp_allocate_d 16651 17.2 0.016 0.017 0.016 0.017 parser_read_line 2733 4.0 0.001 0.001 0.015 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.015 0.016 0.015 0.016 mp_sum_b 3751 13.7 0.015 0.015 0.015 0.015 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.014 0.015 qs_rho_rebuild 11 8.9 0.000 0.000 0.013 0.015 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.015 0.015 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.004 0.013 0.015 dbcsr_iterator_seek 31025 16.8 0.014 0.015 0.014 0.015 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.014 0.015 cp_fm_create 225 11.7 0.015 0.015 0.015 0.015 parser_read_line_low 5 5.0 0.004 0.009 0.014 0.015 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.008 0.014 0.014 mp_alltoall_i11v 1557 13.9 0.010 0.014 0.010 0.014 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.013 0.014 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.013 0.010 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 mp_irecv_iv 12856 16.0 0.008 0.013 0.008 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.012 0.012 0.013 0.013 mp_bcast_dv 1666 16.0 0.007 0.012 0.007 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.010 0.012 mp_deallocate_d 16651 17.2 0.012 0.012 0.012 0.012 dbcsr_cholesky_invert 11 12.9 0.004 0.005 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 mp_deallocate_i 22154 16.7 0.011 0.011 0.011 0.011 mp_allocate_i 22154 16.9 0.010 0.010 0.010 0.010 mp_sum_iv 262 11.4 0.009 0.010 0.009 0.010 dbcsr_make_index_local_row 4300 14.4 0.008 0.009 0.008 0.009 mp_bcast_i 105 3.0 0.006 0.009 0.006 0.009 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.008 0.008 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.006 0.007 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.007 0.008 dbcsr_get_data_size_used 4987 14.8 0.008 0.008 0.008 0.008 cp_fm_triangular_multiply 11 10.8 0.007 0.008 0.007 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 mp_cart_create 158 13.2 0.007 0.007 0.007 0.007 transpose_index_local 933 14.3 0.003 0.003 0.006 0.007 mp_irecv_dv 8836 16.1 0.005 0.007 0.005 0.007 pw_grid_remap 4 8.0 0.004 0.004 0.006 0.007 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.007 0.006 0.007 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 get_fft_scratch 1172 15.6 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 cp_fm_init_random 1 8.0 0.005 0.006 0.006 0.006 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.005 mp_environ_l 1603 14.2 0.004 0.005 0.004 0.005 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 mp_bcast_av 540 1.0 0.002 0.002 0.004 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 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 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 pw_poisson_rebuild 116 11.3 0.003 0.004 0.003 0.004 mp_maxloc_dv 1081 1.0 0.004 0.004 0.004 0.004 mp_comm_compare 1174 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 0.001 0.003 0.001 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.001 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_max_i 403 1.6 0.002 0.002 0.002 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_bcast_iv 33 3.7 0.001 0.002 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 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 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 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 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 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 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 release_fast_vec_access 3332 15.0 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 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 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 mp_sum_i 12 4.6 0.000 0.001 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.000 0.001 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 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 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 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 mp_sync 4 7.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 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_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 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 mp_max_rv 1 2.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 initialize_velocities 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 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000 mp_min_rv 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- 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: -550.50556087855830 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.018 97.186 97.188 qs_mol_dyn_low 1 2.0 0.005 0.005 96.895 96.900 qs_forces 11 3.9 0.001 0.001 96.838 96.840 qs_energies 11 4.9 0.001 0.001 88.039 88.041 scf_env_do_scf 11 5.9 0.001 0.001 78.610 78.612 scf_env_do_scf_inner_loop 105 6.5 0.009 0.013 72.829 72.831 velocity_verlet 10 3.0 0.001 0.001 58.753 58.773 qs_rho_update_rho 116 7.6 0.001 0.001 43.414 43.418 calculate_rho_elec 116 8.6 37.832 38.302 43.413 43.417 rebuild_ks_matrix 116 8.3 0.001 0.001 33.973 33.974 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 33.973 33.974 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.092 30.095 sum_up_and_integrate 116 10.3 0.102 0.103 27.304 27.648 integrate_v_rspace_low 116 11.3 24.063 24.407 27.202 27.546 dbcsr_multiply_generic 2150 12.4 0.120 0.120 7.669 8.005 pw_transfer 1403 11.6 0.106 0.107 7.955 7.963 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 7.698 7.707 fft_wrap_pw1pw2_140 475 13.2 0.496 0.499 6.773 6.798 qs_scf_new_mos 105 7.5 0.001 0.001 6.658 6.659 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.657 6.658 ot_scf_mini 105 9.5 0.003 0.003 6.045 6.046 density_rs2pw 116 9.6 0.008 0.008 5.471 5.942 init_scf_loop 11 6.9 0.000 0.000 5.741 5.742 fft3d_ps 1171 14.6 3.325 3.343 5.367 5.371 init_scf_run 11 5.9 0.000 0.001 4.948 4.948 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.948 4.948 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.643 4.664 wfi_extrapolate 11 7.9 0.001 0.001 4.472 4.472 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.258 4.258 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.121 4.122 ot_mini 105 10.5 0.001 0.001 3.601 3.602 make_m2s 4300 13.4 0.063 0.063 3.305 3.314 potential_pw2rs 116 12.3 0.021 0.022 3.084 3.085 rs_pw_transfer 950 11.9 0.016 0.016 2.545 3.025 multiply_cannon 2150 13.4 0.271 0.273 2.840 2.843 build_core_ppl_forces 11 5.9 2.339 2.369 2.339 2.369 qs_ot_get_derivative 105 11.5 0.001 0.001 2.366 2.367 prepare_preconditioner 11 7.9 0.000 0.000 2.356 2.360 make_preconditioner 11 8.9 0.000 0.000 2.356 2.360 make_images 4300 14.4 0.534 0.540 2.272 2.274 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.211 2.215 multiply_cannon_multrec 4300 14.4 2.144 2.154 2.155 2.165 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.929 1.980 qs_vxc_create 116 10.3 0.002 0.002 1.882 1.884 xc_vxc_pw_create 116 11.3 0.371 0.371 1.880 1.882 rs_pw_transfer_RS2PW_140 127 11.5 0.673 0.683 1.371 1.858 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.848 1.849 mp_waitall_1 61150 16.7 1.367 1.840 1.367 1.840 mp_alltoall_z22v 1171 16.6 1.491 1.512 1.491 1.512 qs_create_task_list 11 7.9 0.000 0.000 1.488 1.492 generate_qs_task_list 11 8.9 1.281 1.284 1.488 1.492 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.474 1.477 xc_functional_eval 116 13.3 1.428 1.431 1.428 1.431 pw_poisson_solve 116 10.3 0.463 0.465 1.315 1.316 build_core_ppl 11 7.9 1.259 1.272 1.259 1.272 dbcsr_complete_redistribute 329 12.2 0.827 0.833 1.182 1.230 ot_diis_step 105 11.5 0.005 0.005 1.228 1.228 build_overlap_matrix_low 22 6.9 1.113 1.122 1.156 1.165 build_kinetic_matrix_low 22 6.9 1.119 1.120 1.161 1.163 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.042 1.044 apply_single 116 13.6 0.000 0.001 1.042 1.044 x_to_yz 580 16.1 0.287 0.288 1.029 1.042 qs_ot_get_p 116 10.4 0.001 0.001 1.011 1.013 hybrid_alltoall_any 4453 16.3 0.668 0.670 1.012 1.012 yz_to_x 591 15.1 0.245 0.246 0.994 1.002 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.955 0.957 dbcsr_make_dense_low 7309 15.5 0.047 0.048 0.928 0.934 pw_gather_p 591 14.1 0.909 0.918 0.909 0.918 make_dense_data 7309 16.5 0.690 0.725 0.857 0.862 dbcsr_make_images_dense 3718 14.7 0.031 0.031 0.846 0.852 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.848 0.849 pw_scatter_p 580 15.2 0.844 0.845 0.844 0.845 make_images_data 4300 15.4 0.047 0.047 0.842 0.842 mp_sum_l 10230 13.5 0.467 0.809 0.467 0.809 rs_pw_transfer_PW2RS_140 127 13.9 0.523 0.524 0.748 0.750 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.671 0.721 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.717 0.717 calculate_dm_sparse 116 9.5 0.001 0.001 0.707 0.707 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.694 0.694 fft_wrap_pw1pw2_50 232 14.0 0.051 0.051 0.668 0.684 pw_integral_ab 116 11.3 0.651 0.653 0.673 0.675 cp_fm_cholesky_invert 11 10.9 0.654 0.654 0.654 0.654 build_core_ppnl_forces 11 5.9 0.615 0.619 0.615 0.619 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.566 0.566 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.488 0.489 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.419 0.474 dbcsr_finalize 5303 13.6 0.067 0.068 0.455 0.455 dbcsr_special_finalize 6450 15.4 0.021 0.021 0.446 0.447 qs_ot_p2m_diag 50 11.0 0.027 0.028 0.415 0.415 dbcsr_create_new 30356 14.9 0.238 0.239 0.410 0.410 dbcsr_dot_sd 1166 11.9 0.355 0.355 0.400 0.401 pw_copy 928 12.7 0.354 0.356 0.354 0.356 calculate_rho_core 11 7.9 0.068 0.069 0.337 0.340 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.337 0.338 dbcsr_desymmetrize_deep 153 12.3 0.048 0.049 0.333 0.335 cp_fm_upper_to_full 72 14.2 0.281 0.333 0.281 0.333 dbcsr_merge_all 4695 14.8 0.145 0.147 0.332 0.332 dbcsr_merge_single_wm 836 14.5 0.026 0.026 0.311 0.312 cp_fm_cholesky_decompose 22 10.9 0.306 0.307 0.306 0.307 cp_dbcsr_syevd 50 12.0 0.005 0.005 0.259 0.259 dbcsr_copy 1998 11.9 0.074 0.075 0.250 0.254 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.239 0.241 calculate_ptrace_kp 232 9.3 0.001 0.001 0.238 0.240 qs_init_subsys 1 2.0 0.001 0.001 0.238 0.238 qs_env_setup 1 3.0 0.000 0.000 0.236 0.237 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.235 0.237 pw_env_rebuild 1 5.0 0.000 0.000 0.235 0.237 dbcsr_make_dense 1732 13.9 0.009 0.009 0.226 0.226 mp_sum_d 4054 12.0 0.184 0.221 0.184 0.221 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.212 0.213 dbcsr_sort_data 836 15.5 0.211 0.212 0.211 0.212 pw_grid_setup 4 6.0 0.000 0.000 0.211 0.211 pw_grid_setup_internal 4 7.0 0.002 0.002 0.211 0.211 distribute_tasks 11 9.9 0.207 0.208 0.207 0.208 cp_fm_diag_elpa 50 13.0 0.000 0.001 0.207 0.207 cp_fm_diag_elpa_base 50 14.0 0.195 0.195 0.206 0.207 arnoldi_extremal 116 11.4 0.001 0.002 0.201 0.201 arnoldi_normal_ev 116 12.4 0.003 0.003 0.200 0.200 fft_wrap_pw1pw2_20 232 14.0 0.014 0.014 0.200 0.200 make_basis_sm 11 9.8 0.000 0.000 0.197 0.197 dbcsr_iterator_stop 32884 15.9 0.141 0.184 0.148 0.192 make_images_pack 4300 15.4 0.176 0.176 0.188 0.189 dbcsr_make_undense 1732 13.9 0.131 0.135 0.188 0.188 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.186 0.186 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.186 0.186 rs_pw_transfer_RS2PW_50 116 11.6 0.128 0.128 0.177 0.184 pw_axpy 580 10.6 0.182 0.184 0.182 0.184 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.184 0.184 reorthogonalize_vectors 10 9.0 0.000 0.000 0.182 0.182 dbcsr_add_d 1679 12.8 0.002 0.002 0.166 0.168 dbcsr_add_anytype 1679 13.8 0.055 0.058 0.164 0.166 mp_alltoall_d11v 1863 14.0 0.161 0.166 0.161 0.166 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.107 0.109 0.163 0.164 dbcsr_copy_into_existing 22 7.9 0.151 0.155 0.152 0.156 pw_grid_sort 4 8.0 0.114 0.115 0.154 0.155 dbcsr_sort_indices 12734 16.5 0.149 0.150 0.149 0.150 ot_scf_init 11 7.9 0.001 0.001 0.146 0.149 build_subspace 116 13.4 0.007 0.007 0.140 0.141 dbcsr_make_index_exist 30356 15.9 0.129 0.129 0.137 0.137 rs_pw_transfer_PW2RS_50 116 14.3 0.101 0.102 0.136 0.136 mp_alltoall_i22 621 13.8 0.079 0.129 0.079 0.129 dbcsr_iterator_start 32884 15.9 0.113 0.113 0.127 0.128 build_core_ppnl 11 7.9 0.126 0.128 0.126 0.128 make_images_sizes 4300 15.4 0.006 0.006 0.121 0.127 mp_alltoall_i44 4300 16.4 0.115 0.122 0.115 0.122 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.121 0.121 quick_finalize 5906 16.6 0.063 0.065 0.115 0.116 dbcsr_destroy 29341 14.1 0.053 0.053 0.112 0.113 dbcsr_data_release 165780 16.1 0.093 0.094 0.108 0.109 cp_gemm 81 9.0 0.000 0.000 0.106 0.106 setup_buffer_matrices 4300 14.4 0.017 0.017 0.105 0.106 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.106 0.106 cp_fm_gemm 81 11.0 0.106 0.106 0.106 0.106 dbcsr_data_copy_aa2 1313 15.0 0.105 0.106 0.105 0.106 integrate_v_core_rspace 11 7.9 0.037 0.038 0.105 0.106 dbcsr_make_untransposed_blocks 2581 13.3 0.090 0.090 0.100 0.101 mp_allgather_i34 2150 14.4 0.091 0.101 0.091 0.101 rs_grid_zero 475 9.6 0.100 0.101 0.100 0.101 build_neighbor_lists_sab_all 11 7.9 0.092 0.093 0.092 0.093 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.090 0.091 dbcsr_data_new 96387 15.6 0.066 0.066 0.082 0.083 calculate_first_density_matrix 1 7.0 0.000 0.000 0.082 0.082 dbcsr_reserve_blocks 728 14.3 0.068 0.069 0.079 0.080 dbcsr_new_transposed 933 13.3 0.016 0.016 0.074 0.075 setup_rec_index_2d 4300 14.4 0.074 0.075 0.074 0.075 calculate_ecore_overlap 22 5.9 0.001 0.001 0.046 0.073 dbcsr_add_wm_from_matrix 431 12.9 0.024 0.025 0.062 0.063 pw_zero 116 10.6 0.056 0.059 0.056 0.059 build_neighbor_lists_sab_orb 11 7.9 0.056 0.057 0.056 0.057 dbcsr_make_index_list 6450 14.4 0.055 0.056 0.055 0.056 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.055 0.055 copy_fm_to_dbcsr_bc 176 12.2 0.024 0.025 0.053 0.053 dbcsr_mm_csr_init 2150 15.4 0.036 0.036 0.051 0.051 dbcsr_set 4138 14.9 0.005 0.005 0.050 0.050 dbcsr_work_destroy_all 11437 15.7 0.029 0.030 0.049 0.049 md_write_output 11 3.9 0.021 0.042 0.025 0.048 md_output 10 3.0 0.000 0.000 0.025 0.047 mp_sum_dm 460 4.9 0.025 0.046 0.025 0.046 dbcsr_zero 4236 15.8 0.046 0.046 0.046 0.046 fft_wrap_pw1pw2_10 232 14.0 0.005 0.005 0.046 0.046 tree_to_linear_d 925 14.8 0.045 0.045 0.045 0.045 update_particle_set 20 4.0 0.000 0.000 0.022 0.044 pw_grid_assign 4 8.0 0.043 0.044 0.043 0.044 rs_pw_transfer_RS2PW_20 116 11.6 0.029 0.029 0.041 0.042 dbcsr_work_create 11437 14.8 0.029 0.029 0.041 0.041 sort_shells 4 9.0 0.040 0.040 0.040 0.040 dbcsr_make_dists_dense 1859 13.7 0.031 0.032 0.037 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.035 0.036 multiply_cannon_metrocomm1 4300 14.4 0.009 0.009 0.034 0.035 rs_pw_transfer_PW2RS_20 116 14.3 0.025 0.025 0.034 0.034 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.034 0.034 copy_dbcsr_to_fm_bc 153 12.3 0.032 0.033 0.033 0.034 dbcsr_redistribute 139 14.6 0.015 0.015 0.028 0.030 dbcsr_matrix_vector_mult_local 1666 15.0 0.025 0.025 0.029 0.029 merge_index 4695 15.8 0.028 0.029 0.028 0.029 create_qs_kind_set 1 2.0 0.000 0.000 0.029 0.029 read_qs_kind 2 3.0 0.015 0.016 0.029 0.029 cp_fm_create 225 11.7 0.025 0.027 0.025 0.027 dbcsr_switch_data_area 16577 16.4 0.015 0.015 0.027 0.027 mp_sum_dv 6489 15.2 0.027 0.027 0.027 0.027 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.025 0.025 arnoldi_init 116 13.4 0.002 0.002 0.023 0.024 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.023 0.023 qs_rho_rebuild 11 8.9 0.000 0.000 0.023 0.023 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 pw_scale 116 10.3 0.020 0.020 0.020 0.020 mp_allocate_d 23228 17.3 0.018 0.019 0.018 0.019 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.018 0.017 0.018 mp_irecv_iv 11758 16.2 0.017 0.017 0.017 0.017 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.017 0.017 multiply_cannon_metrocomm2 2150 14.4 0.009 0.009 0.017 0.017 mp_deallocate_d 23228 17.1 0.016 0.016 0.016 0.016 create_fast_row_vec_access_d 1666 16.0 0.011 0.012 0.015 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.015 0.015 0.015 0.015 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.005 0.015 0.015 dbcsr_iterator_seek 32884 16.9 0.015 0.015 0.015 0.015 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.014 0.015 dbcsr_scale_by_vector_anytype 205 11.2 0.014 0.014 0.014 0.015 mp_deallocate_i 33173 16.7 0.014 0.014 0.014 0.014 parser_read_line 2733 4.0 0.001 0.001 0.013 0.014 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 mp_allocate_i 33173 16.9 0.013 0.013 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 parser_read_line_low 5 5.0 0.005 0.008 0.013 0.013 pw_grid_remap 4 8.0 0.008 0.008 0.011 0.013 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.013 0.013 rs_pw_transfer_RS2PW_10 116 11.6 0.009 0.009 0.012 0.012 mp_isend_iv 11758 16.2 0.012 0.012 0.012 0.012 dbcsr_mm_multrec_finalize 2150 15.4 0.011 0.011 0.012 0.012 mp_bcast_b 1781 13.7 0.007 0.012 0.007 0.012 mp_alltoall_i11v 1557 13.9 0.010 0.012 0.010 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.007 0.011 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 dbcsr_make_index_local_row 6450 14.4 0.011 0.011 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 external_control 115 7.1 0.000 0.001 0.006 0.010 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.010 0.010 transpose_index_local 933 14.3 0.003 0.003 0.009 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.009 0.009 dbcsr_scale_d 222 13.5 0.000 0.000 0.009 0.009 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.008 0.008 mp_isend_dv 3202 15.9 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 mp_bcast_i 105 3.0 0.004 0.008 0.004 0.008 mp_sum_b 3751 13.7 0.008 0.008 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.008 0.008 0.008 0.008 dbcsr_get_data_size_used 4987 14.8 0.007 0.008 0.007 0.008 mp_isendrecv_dv 950 13.9 0.007 0.007 0.007 0.007 mp_sum_iv 262 11.4 0.007 0.007 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 get_fft_scratch 1172 15.6 0.006 0.006 0.006 0.006 write_trajectory 44 4.9 0.001 0.001 0.003 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.006 0.006 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.006 0.005 0.006 mp_cart_create 158 13.2 0.005 0.005 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.004 0.004 0.005 0.005 wfs_update 11 5.9 0.000 0.000 0.005 0.005 mp_environ_l 1603 14.2 0.004 0.005 0.004 0.005 write_particle_coordinates 11 5.9 0.002 0.005 0.002 0.005 mp_sum_im3 4 9.0 0.002 0.004 0.002 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.004 0.004 mp_comm_compare 1174 15.6 0.003 0.004 0.003 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 mp_irecv_dv 3202 15.9 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 mp_bcast_av 541 1.0 0.001 0.001 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_comm_dup 8 6.5 0.001 0.003 0.001 0.003 cp_fm_to_fm_matrix 21 7.9 0.002 0.003 0.002 0.003 buffer_matrices_ensure_size 4300 14.4 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 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 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cp_fm_scale_and_add 24 9.0 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_maxloc_dv 1083 1.0 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.002 0.002 write_mo_set_to_restart 105 7.5 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 0.002 0.001 0.002 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 mp_bcast_iv 29 3.9 0.001 0.001 0.001 0.001 mp_comm_free 472 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 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 4300 14.4 0.001 0.001 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 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 mp_max_i 399 1.6 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 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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_subsys 1 6.0 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 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 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 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 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 cp_fm_release 230 11.4 0.000 0.001 0.000 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 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 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_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_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 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_scf_ensu *** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.4.4, git hash: 69706293412751fc66298bef2305ad62bbe6ffd6 re_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 atom_int_setup 2 9.0 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 setup_velocities 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 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 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 mp_min_rv 1 2.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_sum_rv 1 2.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 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: -550.50556087855648 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.024 101.163 101.163 qs_mol_dyn_low 1 2.0 0.005 0.005 100.650 100.650 qs_forces 11 3.9 0.001 0.001 100.593 100.593 qs_energies 11 4.9 0.001 0.001 91.033 91.033 scf_env_do_scf 11 5.9 0.001 0.001 79.145 79.145 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 71.439 71.439 velocity_verlet 10 3.0 0.001 0.001 62.281 62.281 qs_rho_update_rho 116 7.6 0.001 0.001 41.799 41.799 calculate_rho_elec 116 8.6 38.089 38.089 41.798 41.798 rebuild_ks_matrix 116 8.3 0.001 0.001 33.353 33.353 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.020 33.352 33.352 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.779 29.779 sum_up_and_integrate 116 10.3 0.197 0.197 25.998 25.998 integrate_v_rspace_low 116 11.3 23.544 23.544 25.800 25.800 init_scf_loop 11 6.9 0.000 0.000 7.635 7.635 dbcsr_multiply_generic 2150 12.4 0.131 0.131 7.288 7.288 qs_scf_new_mos 105 7.5 0.001 0.001 7.003 7.003 qs_scf_loop_do_ot 105 8.5 0.001 0.001 7.002 7.002 pw_transfer 1403 11.6 0.112 0.112 6.774 6.774 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 6.506 6.506 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.457 6.457 ot_scf_mini 105 9.5 0.003 0.003 6.373 6.373 fft_wrap_pw1pw2_140 475 13.2 0.247 0.247 5.797 5.797 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.524 5.524 init_scf_run 11 5.9 0.001 0.001 5.091 5.091 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.091 5.091 wfi_extrapolate 11 7.9 0.001 0.001 4.555 4.555 prepare_preconditioner 11 7.9 0.000 0.000 4.262 4.262 make_preconditioner 11 8.9 0.000 0.000 4.262 4.262 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.034 4.034 fft3d_s 1172 14.6 4.012 4.012 4.019 4.019 ot_mini 105 10.5 0.001 0.001 3.914 3.914 density_rs2pw 116 9.6 0.008 0.008 3.662 3.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.636 3.636 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.335 3.335 make_m2s 4300 13.4 0.060 0.060 3.186 3.186 qs_create_task_list 11 7.9 0.000 0.000 2.994 2.994 generate_qs_task_list 11 8.9 2.538 2.538 2.994 2.994 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.746 2.746 multiply_cannon 2150 13.4 0.258 0.258 2.721 2.721 build_core_ppl_forces 11 5.9 2.711 2.711 2.711 2.711 qs_ot_get_derivative 105 11.5 0.001 0.001 2.414 2.414 qs_vxc_create 116 10.3 0.002 0.002 2.319 2.319 pw_poisson_solve 116 10.3 0.870 0.870 2.318 2.318 xc_vxc_pw_create 116 11.3 0.731 0.731 2.316 2.316 multiply_cannon_multrec 2150 14.4 2.173 2.173 2.189 2.189 potential_pw2rs 116 12.3 0.037 0.037 2.176 2.176 dbcsr_complete_redistribute 329 12.2 1.556 1.556 2.052 2.052 make_images 4300 14.4 0.671 0.671 1.951 1.951 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.766 1.766 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.584 1.584 xc_functional_eval 116 13.3 1.532 1.532 1.532 1.532 ot_diis_step 105 11.5 0.005 0.005 1.497 1.497 build_core_ppl 11 7.9 1.462 1.462 1.462 1.462 build_kinetic_matrix_low 22 6.9 1.281 1.281 1.366 1.366 build_overlap_matrix_low 22 6.9 1.278 1.278 1.362 1.362 pw_scatter_s 580 15.2 1.353 1.353 1.353 1.353 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.303 1.303 pw_integral_ab 116 11.3 1.265 1.265 1.265 1.265 dbcsr_make_dense_low 5450 15.5 0.059 0.059 1.235 1.235 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.173 1.173 apply_single 116 13.6 0.000 0.000 1.173 1.173 make_dense_data 5450 16.5 0.999 0.999 1.158 1.158 hybrid_alltoall_any 4453 16.3 1.009 1.009 1.106 1.106 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.075 1.075 qs_ot_get_p 116 10.4 0.001 0.001 1.059 1.059 dbcsr_make_images_dense 3718 14.7 0.023 0.023 1.037 1.037 cp_fm_cholesky_invert 11 10.9 1.030 1.030 1.030 1.030 cp_fm_cholesky_decompose 22 10.9 0.907 0.907 0.907 0.907 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.854 0.854 pw_gather_s 591 14.1 0.837 0.837 0.837 0.837 calculate_dm_sparse 116 9.5 0.001 0.001 0.755 0.755 build_core_ppnl_forces 11 5.9 0.742 0.742 0.742 0.742 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.740 0.740 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.732 0.732 dbcsr_dot_sd 1166 11.9 0.709 0.709 0.714 0.714 dbcsr_finalize 5303 13.6 0.087 0.087 0.709 0.709 make_images_data 4300 15.4 0.047 0.047 0.686 0.686 dbcsr_desymmetrize_deep 153 12.3 0.097 0.097 0.630 0.630 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.615 0.615 dbcsr_merge_all 4695 14.8 0.214 0.214 0.532 0.532 dbcsr_copy 1998 11.9 0.087 0.087 0.517 0.517 rs_pw_transfer 950 11.9 0.012 0.012 0.512 0.512 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.505 0.505 fft_wrap_pw1pw2_50 232 14.0 0.026 0.026 0.492 0.492 qs_ot_p2m_diag 50 11.0 0.053 0.053 0.476 0.476 qs_init_subsys 1 2.0 0.001 0.001 0.460 0.460 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.458 0.458 calculate_ptrace_kp 232 9.3 0.001 0.001 0.458 0.458 distribute_tasks 11 9.9 0.456 0.456 0.456 0.456 qs_env_setup 1 3.0 0.000 0.000 0.456 0.456 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.456 0.456 pw_env_rebuild 1 5.0 0.000 0.000 0.456 0.456 pw_grid_setup 4 6.0 0.000 0.000 0.432 0.432 pw_grid_setup_internal 4 7.0 0.004 0.004 0.432 0.432 dbcsr_create_new 24197 14.8 0.251 0.251 0.414 0.414 dbcsr_copy_into_existing 22 7.9 0.403 0.403 0.404 0.404 cp_fm_upper_to_full 72 14.2 0.392 0.392 0.392 0.392 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.375 0.375 pw_copy 928 12.7 0.374 0.374 0.374 0.374 pw_grid_sort 4 8.0 0.266 0.266 0.346 0.346 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.214 0.214 0.327 0.327 dbcsr_make_dense 1732 13.9 0.010 0.010 0.322 0.322 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.311 0.311 cp_dbcsr_syevd 50 12.0 0.005 0.005 0.297 0.297 calculate_rho_core 11 7.9 0.131 0.131 0.297 0.297 dbcsr_special_finalize 4300 15.4 0.012 0.012 0.294 0.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.291 0.291 quick_finalize 4592 16.4 0.070 0.070 0.290 0.290 dbcsr_sort_indices 10595 16.4 0.288 0.288 0.288 0.288 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.284 0.284 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.284 0.284 dbcsr_make_undense 1732 13.9 0.203 0.203 0.278 0.278 mp_alltoall_d11v 1863 14.0 0.269 0.269 0.269 0.269 make_basis_sm 11 9.8 0.000 0.000 0.257 0.257 dbcsr_add_d 1679 12.8 0.002 0.002 0.236 0.236 reorthogonalize_vectors 10 9.0 0.000 0.000 0.234 0.234 dbcsr_add_anytype 1679 13.8 0.066 0.066 0.234 0.234 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.228 0.228 cp_fm_diag_elpa_base 50 14.0 0.214 0.214 0.228 0.228 build_neighbor_lists_sab_all 11 7.9 0.211 0.211 0.211 0.211 rs_pw_transfer_RS2PW_140 127 11.5 0.204 0.204 0.204 0.204 rs_pw_transfer_PW2RS_140 127 13.9 0.201 0.201 0.201 0.201 pw_axpy 580 10.6 0.201 0.201 0.201 0.201 arnoldi_extremal 116 11.4 0.002 0.002 0.198 0.198 arnoldi_normal_ev 116 12.4 0.003 0.003 0.196 0.196 dbcsr_iterator_start 31025 15.8 0.165 0.165 0.180 0.180 dbcsr_data_copy_aa2 1313 15.0 0.179 0.179 0.179 0.179 cp_gemm 81 9.0 0.000 0.000 0.171 0.171 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.170 0.170 cp_fm_gemm 81 11.0 0.170 0.170 0.170 0.170 fft_wrap_pw1pw2_20 232 14.0 0.009 0.009 0.169 0.169 dbcsr_reserve_blocks 728 14.3 0.136 0.136 0.155 0.155 ot_scf_init 11 7.9 0.001 0.001 0.148 0.148 make_images_pack 4300 15.4 0.125 0.125 0.141 0.141 build_subspace 116 13.4 0.007 0.007 0.136 0.136 build_core_ppnl 11 7.9 0.133 0.133 0.133 0.133 dbcsr_make_index_exist 24197 15.8 0.127 0.127 0.133 0.133 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.130 0.130 dbcsr_iterator_stop 31025 15.8 0.122 0.122 0.130 0.130 calculate_first_density_matrix 1 7.0 0.000 0.000 0.121 0.121 build_neighbor_lists_sab_orb 11 7.9 0.114 0.114 0.114 0.114 dbcsr_make_untransposed_blocks 2581 13.3 0.097 0.097 0.113 0.113 dbcsr_data_release 163492 15.9 0.097 0.097 0.110 0.110 tree_to_linear_d 925 14.8 0.101 0.101 0.101 0.101 dbcsr_destroy 23182 14.0 0.046 0.046 0.101 0.101 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.097 0.097 setup_buffer_matrices 4300 14.4 0.017 0.017 0.096 0.096 dbcsr_new_transposed 933 13.3 0.019 0.019 0.094 0.094 integrate_v_core_rspace 11 7.9 0.076 0.076 0.093 0.093 dbcsr_data_new 103140 15.3 0.077 0.077 0.090 0.090 pw_grid_assign 4 8.0 0.081 0.081 0.081 0.081 sort_shells 4 9.0 0.080 0.080 0.080 0.080 setup_rec_index_2d 4300 14.4 0.077 0.077 0.077 0.077 copy_fm_to_dbcsr_bc 176 12.2 0.027 0.027 0.076 0.076 dbcsr_work_destroy_all 9287 15.6 0.047 0.047 0.075 0.075 dbcsr_add_wm_from_matrix 431 12.9 0.037 0.037 0.073 0.073 dbcsr_work_create 9287 14.6 0.050 0.050 0.072 0.072 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.065 0.065 dbcsr_set 4138 14.9 0.005 0.005 0.061 0.061 dbcsr_mm_csr_init 2150 15.4 0.043 0.043 0.061 0.061 dbcsr_make_index_list 4300 14.4 0.060 0.060 0.060 0.060 cp_fm_create 225 11.7 0.059 0.059 0.059 0.059 dbcsr_zero 4236 15.8 0.057 0.057 0.057 0.057 pw_zero 116 10.6 0.052 0.052 0.052 0.052 copy_dbcsr_to_fm_bc 153 12.3 0.051 0.051 0.051 0.051 rs_grid_zero 475 9.6 0.050 0.050 0.050 0.050 md_write_output 11 3.9 0.041 0.041 0.046 0.046 dbcsr_reserve_all_blocks 640 14.1 0.003 0.003 0.045 0.045 md_output 10 3.0 0.000 0.000 0.044 0.044 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.043 0.043 qs_rho_rebuild 11 8.9 0.000 0.000 0.043 0.043 dbcsr_make_dists_dense 1859 13.7 0.035 0.035 0.041 0.041 rs_pw_transfer_RS2PW_50 116 11.6 0.039 0.039 0.039 0.039 dbcsr_matrix_vector_mult_local 1666 15.0 0.032 0.032 0.038 0.038 dbcsr_redistribute 139 14.6 0.029 0.029 0.038 0.038 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.036 0.036 0.036 0.036 build_neighbor_lists_sac_ppl 11 7.9 0.030 0.030 0.030 0.030 merge_index 4695 15.8 0.030 0.030 0.030 0.030 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.030 0.030 mp_irecv_iv 8556 16.4 0.029 0.029 0.029 0.029 dbcsr_scale_by_vector_anytype 205 11.2 0.027 0.027 0.028 0.028 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.027 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.016 0.016 0.026 0.026 make_images_sizes 4300 15.4 0.005 0.005 0.026 0.026 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.023 0.023 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 mp_waitall_1 51600 16.9 0.021 0.021 0.021 0.021 mp_alltoall_i44 4300 16.4 0.021 0.021 0.021 0.021 pw_scale 116 10.3 0.021 0.021 0.021 0.021 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.020 0.020 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.020 0.020 arnoldi_init 116 13.4 0.002 0.002 0.019 0.019 create_fast_row_vec_access_d 1666 16.0 0.014 0.014 0.018 0.018 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.017 0.017 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.016 0.016 compute_evals 116 13.4 0.016 0.016 0.016 0.016 dbcsr_distribution_new 11787 14.0 0.016 0.016 0.016 0.016 create_fast_col_vec_access_d 1666 16.0 0.012 0.012 0.016 0.016 dbcsr_mm_multrec_finalize 2150 15.4 0.014 0.014 0.015 0.015 fill_hash_tables 2150 16.4 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.015 0.015 0.015 0.015 mp_allocate_d 16640 17.2 0.013 0.013 0.013 0.013 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 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.013 0.013 cp_fm_triangular_multiply 11 10.8 0.013 0.013 0.013 0.013 mp_deallocate_d 16640 17.2 0.013 0.013 0.013 0.013 mp_deallocate_i 24024 16.6 0.012 0.012 0.012 0.012 dbcsr_scale_anytype 1901 14.8 0.007 0.007 0.012 0.012 dbcsr_scale_d 222 13.5 0.000 0.000 0.012 0.012 make_full_kinetic 11 9.9 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 0.010 0.010 parser_read_line 2733 4.0 0.001 0.001 0.010 0.010 mp_allocate_i 24024 16.8 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_low 5 5.0 0.009 0.009 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 mp_isend_iv 8556 16.4 0.008 0.008 0.008 0.008 dbcsr_get_data_size_used 4987 14.8 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 get_fft_scratch 1172 15.6 0.008 0.008 0.008 0.008 mp_allgather_i34 2150 14.4 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_sum_d 3589 12.1 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.006 0.006 dbcsr_make_index_local_row 4300 14.4 0.005 0.005 0.005 0.005 mp_alltoall_i11v 1557 13.9 0.005 0.005 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 mp_alltoall_i22 621 13.8 0.005 0.005 0.005 0.005 cp_fm_to_fm_matrix 21 7.9 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 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 0.000 0.000 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 write_particle_coordinates 11 5.9 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 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 mp_sum_dv 6489 15.2 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 mp_cart_create 158 13.2 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 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 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 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 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 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 mp_comm_free 468 13.1 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 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_av 522 1.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 external_control 115 7.1 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 mp_environ_l 453 9.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 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 qs_scf_print_scf_summary 11 7.9 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 pw_create 373 12.8 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 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 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 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 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 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 multiply_cannon_metrocomm3 2150 14.4 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 mp_maxloc_dv 1047 1.0 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 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 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 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 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 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 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 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 update_particle_set 20 4.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 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 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 mp_bcast_i 523 2.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_max_i 389 1.6 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- 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: -550.50556087855739 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.025 103.478 103.478 qs_mol_dyn_low 1 2.0 0.005 0.005 102.956 102.956 qs_forces 11 3.9 0.001 0.001 102.896 102.896 qs_energies 11 4.9 0.001 0.001 93.215 93.215 scf_env_do_scf 11 5.9 0.001 0.001 81.172 81.172 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 75.565 75.565 velocity_verlet 10 3.0 0.002 0.002 62.575 62.575 qs_rho_update_rho 116 7.6 0.001 0.001 41.773 41.773 calculate_rho_elec 116 8.6 37.995 37.995 41.772 41.772 rebuild_ks_matrix 116 8.3 0.001 0.001 34.629 34.629 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.020 34.628 34.628 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.941 30.941 sum_up_and_integrate 116 10.3 0.203 0.203 26.105 26.105 integrate_v_rspace_low 116 11.3 23.610 23.610 25.901 25.901 dbcsr_multiply_generic 2150 12.4 0.129 0.129 11.970 11.970 qs_scf_new_mos 105 7.5 0.001 0.001 10.077 10.077 qs_scf_loop_do_ot 105 8.5 0.001 0.001 10.076 10.076 ot_scf_mini 105 9.5 0.003 0.003 9.293 9.293 make_m2s 4300 13.4 0.066 0.066 7.872 7.872 pw_transfer 1403 11.6 0.113 0.113 6.941 6.941 fft_wrap_pw1pw2 1171 12.6 0.012 0.012 6.665 6.665 make_images 4300 14.4 0.668 0.668 6.537 6.537 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.516 6.516 fft_wrap_pw1pw2_140 475 13.2 0.251 0.251 5.944 5.944 ot_mini 105 10.5 0.001 0.001 5.640 5.640 init_scf_loop 11 6.9 0.001 0.001 5.543 5.543 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.525 5.525 hybrid_alltoall_any 4453 16.3 5.013 5.013 5.375 5.375 make_images_data 4300 15.4 0.082 0.082 5.292 5.292 init_scf_run 11 5.9 0.001 0.001 5.225 5.225 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.225 5.225 wfi_extrapolate 11 7.9 0.001 0.001 4.664 4.664 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.153 4.153 fft3d_s 1172 14.6 4.086 4.086 4.095 4.095 density_rs2pw 116 9.6 0.007 0.007 3.729 3.729 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.411 3.411 qs_ot_get_derivative 105 11.5 0.002 0.002 3.191 3.191 qs_create_task_list 11 7.9 0.000 0.000 3.052 3.052 generate_qs_task_list 11 8.9 2.597 2.597 3.052 3.052 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.743 2.743 multiply_cannon 2150 13.4 0.270 0.270 2.719 2.719 build_core_ppl_forces 11 5.9 2.709 2.709 2.709 2.709 ot_diis_step 105 11.5 0.005 0.005 2.447 2.447 pw_poisson_solve 116 10.3 0.883 0.883 2.356 2.356 qs_vxc_create 116 10.3 0.002 0.002 2.339 2.339 xc_vxc_pw_create 116 11.3 0.731 0.731 2.337 2.337 apply_preconditioner_dbcsr 116 12.6 0.001 0.001 2.237 2.237 apply_single 116 13.6 0.001 0.001 2.236 2.236 potential_pw2rs 116 12.3 0.037 0.037 2.208 2.208 multiply_cannon_multrec 2150 14.4 2.170 2.170 2.185 2.185 prepare_preconditioner 11 7.9 0.000 0.000 1.986 1.986 make_preconditioner 11 8.9 0.000 0.000 1.986 1.986 dbcsr_complete_redistribute 329 12.2 1.403 1.403 1.761 1.761 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.649 1.649 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.605 1.605 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.602 1.602 xc_functional_eval 116 13.3 1.549 1.549 1.549 1.549 build_core_ppl 11 7.9 1.489 1.489 1.489 1.489 pw_scatter_s 580 15.2 1.413 1.413 1.413 1.413 build_overlap_matrix_low 22 6.9 1.282 1.282 1.370 1.370 build_kinetic_matrix_low 22 6.9 1.278 1.278 1.364 1.364 dbcsr_make_dense_low 5450 15.5 0.063 0.063 1.321 1.321 pw_integral_ab 116 11.3 1.283 1.283 1.283 1.283 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.267 1.267 make_dense_data 5450 16.5 1.067 1.067 1.241 1.241 qs_ot_get_p 116 10.4 0.001 0.001 1.162 1.162 dbcsr_make_images_dense 3718 14.7 0.026 0.026 1.131 1.131 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 1.105 1.105 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.019 1.019 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.935 0.935 calculate_dm_sparse 116 9.5 0.001 0.001 0.911 0.911 pw_gather_s 591 14.1 0.856 0.856 0.856 0.856 build_core_ppnl_forces 11 5.9 0.748 0.748 0.748 0.748 copy_fm_to_dbcsr 176 11.2 0.002 0.002 0.747 0.747 dbcsr_finalize 5303 13.6 0.083 0.083 0.728 0.728 dbcsr_dot_sd 1166 11.9 0.714 0.714 0.715 0.715 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.683 0.683 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.672 0.672 dbcsr_merge_all 4695 14.8 0.215 0.215 0.559 0.559 rs_pw_transfer 950 11.9 0.012 0.012 0.521 0.521 fft_wrap_pw1pw2_50 232 14.0 0.027 0.027 0.503 0.503 dbcsr_copy 1998 11.9 0.087 0.087 0.482 0.482 qs_init_subsys 1 2.0 0.002 0.002 0.466 0.466 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.464 0.464 calculate_ptrace_kp 232 9.3 0.001 0.001 0.463 0.463 qs_env_setup 1 3.0 0.000 0.000 0.461 0.461 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.461 0.461 pw_env_rebuild 1 5.0 0.000 0.000 0.461 0.461 distribute_tasks 11 9.9 0.456 0.456 0.456 0.456 qs_ot_p2m_diag 50 11.0 0.055 0.055 0.438 0.438 pw_grid_setup 4 6.0 0.000 0.000 0.437 0.437 pw_grid_setup_internal 4 7.0 0.004 0.004 0.437 0.437 dbcsr_create_new 24197 14.8 0.247 0.247 0.399 0.399 mp_alltoall_d11v 4921 17.0 0.389 0.389 0.389 0.389 pw_copy 928 12.7 0.389 0.389 0.389 0.389 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.374 0.374 dbcsr_copy_into_existing 22 7.9 0.366 0.366 0.367 0.367 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.361 0.361 pw_grid_sort 4 8.0 0.270 0.270 0.351 0.351 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.217 0.217 0.333 0.333 dbcsr_desymmetrize_deep 153 12.3 0.099 0.099 0.331 0.331 dbcsr_make_dense 1732 13.9 0.010 0.010 0.315 0.315 calculate_rho_core 11 7.9 0.135 0.135 0.314 0.314 dbcsr_special_finalize 4300 15.4 0.014 0.014 0.301 0.301 make_basis_sm 11 9.8 0.000 0.000 0.300 0.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.296 0.296 quick_finalize 4592 16.4 0.071 0.071 0.291 0.291 dbcsr_sort_indices 10595 16.4 0.289 0.289 0.289 0.289 dbcsr_make_undense 1732 13.9 0.207 0.207 0.281 0.281 reorthogonalize_vectors 10 9.0 0.000 0.000 0.273 0.273 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.249 0.249 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.244 0.244 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.244 0.244 ot_scf_init 11 7.9 0.001 0.001 0.233 0.233 dbcsr_add_d 1679 12.8 0.002 0.002 0.226 0.226 dbcsr_add_anytype 1679 13.8 0.064 0.064 0.224 0.224 rs_pw_transfer_RS2PW_140 127 11.5 0.210 0.210 0.210 0.210 pw_axpy 580 10.6 0.204 0.204 0.204 0.204 rs_pw_transfer_PW2RS_140 127 13.9 0.200 0.200 0.200 0.200 build_neighbor_lists_sab_all 11 7.9 0.200 0.200 0.200 0.200 arnoldi_extremal 116 11.4 0.001 0.001 0.190 0.190 arnoldi_normal_ev 116 12.4 0.003 0.003 0.188 0.188 cp_fm_syevd 50 13.0 0.183 0.183 0.184 0.184 dbcsr_data_copy_aa2 1313 15.0 0.180 0.180 0.180 0.180 dbcsr_iterator_start 31025 15.8 0.165 0.165 0.180 0.180 cp_fm_cholesky_invert 11 10.9 0.171 0.171 0.171 0.171 calculate_first_density_matrix 1 7.0 0.000 0.000 0.169 0.169 fft_wrap_pw1pw2_20 232 14.0 0.008 0.008 0.169 0.169 dbcsr_reserve_blocks 728 14.3 0.137 0.137 0.156 0.156 copy_fm_to_dbcsr_bc 176 12.2 0.101 0.101 0.145 0.145 dbcsr_iterator_stop 31025 15.8 0.135 0.135 0.143 0.143 make_images_pack 4300 15.4 0.123 0.123 0.139 0.139 build_core_ppnl 11 7.9 0.133 0.133 0.133 0.133 copy_dbcsr_to_fm_bc 153 12.3 0.128 0.128 0.129 0.129 build_subspace 116 13.4 0.007 0.007 0.129 0.129 dbcsr_make_index_exist 24197 15.8 0.123 0.123 0.127 0.127 tree_to_linear_d 925 14.8 0.125 0.125 0.125 0.125 dbcsr_matrix_vector_mult 1666 14.0 0.014 0.014 0.124 0.124 dbcsr_make_untransposed_blocks 2581 13.3 0.101 0.101 0.117 0.117 dbcsr_data_release 163492 15.9 0.099 0.099 0.115 0.115 build_neighbor_lists_sab_orb 11 7.9 0.113 0.113 0.113 0.113 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.106 0.106 dbcsr_destroy 23182 14.0 0.047 0.047 0.102 0.102 cp_fm_cholesky_decompose 22 10.9 0.096 0.096 0.096 0.096 integrate_v_core_rspace 11 7.9 0.076 0.076 0.093 0.093 dbcsr_new_transposed 933 13.3 0.020 0.020 0.091 0.091 setup_buffer_matrices 4300 14.4 0.017 0.017 0.089 0.089 dbcsr_data_new 103140 15.3 0.077 0.077 0.088 0.088 pw_grid_assign 4 8.0 0.082 0.082 0.082 0.082 sort_shells 4 9.0 0.081 0.081 0.081 0.081 setup_rec_index_2d 4300 14.4 0.078 0.078 0.078 0.078 dbcsr_work_destroy_all 9287 15.6 0.047 0.047 0.074 0.074 dbcsr_add_wm_from_matrix 431 12.9 0.035 0.035 0.073 0.073 dbcsr_work_create 9287 14.6 0.051 0.051 0.072 0.072 dbcsr_mm_multrec_init 2150 14.4 0.005 0.005 0.068 0.068 dbcsr_mm_csr_init 2150 15.4 0.044 0.044 0.063 0.063 cp_fm_create 225 11.7 0.060 0.060 0.060 0.060 dbcsr_set 4138 14.9 0.005 0.005 0.059 0.059 dbcsr_make_index_list 4300 14.4 0.058 0.058 0.058 0.058 mp_alltoall_i11v 4921 16.1 0.057 0.057 0.057 0.057 dbcsr_zero 4236 15.8 0.055 0.055 0.055 0.055 pw_zero 116 10.6 0.054 0.054 0.054 0.054 rs_grid_zero 475 9.6 0.052 0.052 0.052 0.052 md_write_output 11 3.9 0.042 0.042 0.047 0.047 cp_gemm 81 9.0 0.000 0.000 0.047 0.047 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_output 10 3.0 0.000 0.000 0.046 0.046 cp_fm_upper_to_full 22 12.4 0.044 0.044 0.044 0.044 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.044 0.044 qs_rho_rebuild 11 8.9 0.000 0.000 0.043 0.043 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.042 0.042 rs_pw_transfer_RS2PW_50 116 11.6 0.040 0.040 0.040 0.040 dbcsr_make_dists_dense 1859 13.7 0.034 0.034 0.040 0.040 dbcsr_matrix_vector_mult_local 1666 15.0 0.031 0.031 0.038 0.038 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.037 0.037 0.037 0.037 dbcsr_redistribute 139 14.6 0.025 0.025 0.032 0.032 dbcsr_fill_wm_from_matrix 431 13.9 0.029 0.029 0.031 0.031 merge_index 4695 15.8 0.031 0.031 0.031 0.031 build_neighbor_lists_sac_ppl 11 7.9 0.030 0.030 0.030 0.030 dbcsr_scale_by_vector_anytype 205 11.2 0.027 0.027 0.028 0.028 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.016 0.016 0.026 0.026 dbcsr_switch_data_area 13404 16.2 0.013 0.013 0.025 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.024 0.024 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 pw_scale 116 10.3 0.022 0.022 0.022 0.022 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.019 0.019 arnoldi_init 116 13.4 0.002 0.002 0.019 0.019 create_fast_row_vec_access_d 1666 16.0 0.014 0.014 0.018 0.018 dbcsr_distribution_new 11787 14.0 0.016 0.016 0.016 0.016 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.016 0.016 dbcsr_cholesky_invert 11 12.9 0.005 0.005 0.016 0.016 compute_evals 116 13.4 0.016 0.016 0.016 0.016 fill_hash_tables 2150 16.4 0.015 0.015 0.015 0.015 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.015 0.015 mp_deallocate_d 16640 17.2 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.015 0.015 0.015 0.015 dbcsr_mm_multrec_finalize 2150 15.4 0.014 0.014 0.015 0.015 create_fast_col_vec_access_d 1666 16.0 0.011 0.011 0.014 0.014 transpose_index_local 933 14.3 0.004 0.004 0.014 0.014 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 dbcsr_scale_anytype 1901 14.8 0.007 0.007 0.012 0.012 dbcsr_scale_d 222 13.5 0.000 0.000 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 mp_allocate_d 16640 17.2 0.011 0.011 0.011 0.011 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.010 0.010 parser_read_line 2733 4.0 0.001 0.001 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.010 0.010 0.010 0.010 dbcsr_get_data_size_used 4987 14.8 0.009 0.009 0.009 0.009 parser_read_line_low 5 5.0 0.009 0.009 0.009 0.009 dbcsr_make_dbcsr_index 11202 16.3 0.009 0.009 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 get_fft_scratch 1172 15.6 0.008 0.008 0.008 0.008 wfs_update 11 5.9 0.000 0.000 0.008 0.008 mp_deallocate_i 24024 16.6 0.007 0.007 0.007 0.007 make_images_sizes 4300 15.4 0.005 0.005 0.007 0.007 mp_allocate_i 24024 16.8 0.007 0.007 0.007 0.007 cp_fm_to_fm_matrix 71 12.2 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.006 0.006 dbcsr_make_index_local_row 4300 14.4 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.005 0.005 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 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 topology_control 1 2.0 0.000 0.000 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.001 0.001 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 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 cp_fm_triangular_multiply 11 10.8 0.003 0.003 0.003 0.003 mp_sum_l 10222 13.5 0.003 0.003 0.003 0.003 scf_c_write_parameters 1 3.0 0.003 0.003 0.003 0.003 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 write_available_results 11 6.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 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_alltoall_i44 4300 16.4 0.002 0.002 0.002 0.002 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 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 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 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 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 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 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 update_subsys 1 6.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 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 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 2150 14.4 0.001 0.001 0.001 0.001 qs_scf_ensure_mos 11 5.9 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 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 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 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 setup_velocities 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 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 mp_environ_l 335 12.6 0.000 0.000 0.000 0.000 qs_energies_properties 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 init_interaction_radii 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 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 temperature_control 10 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_maxloc_dv 1031 1.0 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 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_cart_create 158 13.2 0.000 0.000 0.000 0.000 mp_comm_free 468 13.1 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="popt-8x1", plot="perf", label="popt-8x1", y=97.917000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=90.653000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=95.689000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=97.188000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=101.163000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=103.478000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 98 sec psmp-8x1: runtime 91 sec psmp-4x2: runtime 96 sec psmp-2x4: runtime 97 sec psmp-1x8: runtime 101 sec ssmp-1x8: runtime 103 sec Mean runtime: 97.7 sec Max deviation: 7.0 sec (7.2%) Summary: Runtime varied by 7.2% (threshold: 15.0%) Status: OK EndDate: 2020-02-19 20:39:49+00:00