StartDate: 2020-01-17 10:20:24+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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions 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-c640b8b-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 364402dbb11e Step 3/9 : WORKDIR /workspace ---> Running in aea404a319f6 Removing intermediate container aea404a319f6 ---> 3ff940771bb8 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 0456e6f49b2e Step 5/9 : RUN ./install_basics.sh ---> Running in 285870cd4d2e 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 285870cd4d2e ---> f25392a5ddc4 Step 6/9 : COPY ./scripts/install_scaling.sh . ---> f5880fa08b68 Step 7/9 : RUN ./install_scaling.sh ---> Running in 49879700b503 './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 49879700b503 ---> 443492e1e1a0 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_scaling.sh ./ ---> 8757e13e3c1f Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_scaling.sh"] ---> Running in b0fe2d44bd0a Removing intermediate container b0fe2d44bd0a ---> 46f29304cd18 Successfully built 46f29304cd18 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-scaling-arch-132:gittree-219e598-buildargs-a120cac Pushing image cp2k-scaling... done. #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== 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: -550.50556087855739 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.107 0.109 82.978 82.979 qs_mol_dyn_low 1 2.0 0.202 0.207 82.635 82.640 qs_forces 11 3.9 0.019 0.020 82.321 82.324 qs_energies 11 4.9 0.019 0.020 75.405 75.408 scf_env_do_scf 11 5.9 0.001 0.001 68.461 68.462 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 64.587 64.587 velocity_verlet 10 3.0 0.042 0.043 48.751 48.756 qs_rho_update_rho 116 7.6 0.001 0.001 39.322 39.324 calculate_rho_elec 116 8.6 33.928 34.277 39.322 39.323 rebuild_ks_matrix 116 8.3 0.000 0.001 31.157 31.159 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 31.156 31.159 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.374 27.377 sum_up_and_integrate 116 10.3 0.032 0.034 26.616 26.626 integrate_v_rspace_low 116 11.3 22.742 22.972 26.584 26.593 pw_transfer 1403 11.6 0.079 0.081 5.950 6.006 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 5.763 5.818 density_rs2pw 116 9.6 0.006 0.006 4.664 5.779 dbcsr_multiply_generic 2150 12.4 0.089 0.091 5.603 5.613 fft_wrap_pw1pw2_140 475 13.2 0.383 0.406 5.163 5.241 qs_scf_new_mos 105 7.5 0.001 0.001 4.604 4.612 qs_scf_loop_do_ot 105 8.5 0.001 0.001 4.603 4.612 init_scf_run 11 5.9 0.000 0.001 4.308 4.308 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.308 4.308 ot_scf_mini 105 9.5 0.002 0.002 4.177 4.179 fft3d_ps 1171 14.6 2.964 3.054 4.049 4.096 rs_pw_transfer 950 11.9 0.012 0.013 2.853 4.018 init_scf_loop 11 6.9 0.002 0.002 3.864 3.865 wfi_extrapolate 11 7.9 0.001 0.001 3.865 3.865 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.850 3.850 multiply_cannon 2150 13.4 0.193 0.195 3.293 3.374 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.892 3.021 rs_pw_transfer_RS2PW_140 127 11.5 0.367 0.409 1.663 2.831 mp_waitany 3048 13.7 1.510 2.706 1.510 2.706 potential_pw2rs 116 12.3 0.008 0.008 2.553 2.561 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.470 2.473 ot_mini 105 10.5 0.001 0.001 2.460 2.461 multiply_cannon_multrec 8600 14.4 1.863 1.880 1.872 1.888 build_core_ppl_forces 11 5.9 1.576 1.669 1.576 1.669 make_m2s 4300 13.4 0.054 0.054 1.618 1.665 rs_distribute_matrix 243 10.9 0.323 0.344 1.428 1.625 mp_waitall_1 91634 16.2 1.459 1.582 1.459 1.582 build_core_hamiltonian_matrix 11 6.9 0.001 0.003 1.476 1.530 qs_vxc_create 116 10.3 0.002 0.003 1.499 1.528 xc_vxc_pw_create 116 11.3 0.092 0.095 1.497 1.526 qs_ot_get_derivative 105 11.5 0.001 0.001 1.467 1.468 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.283 1.332 xc_functional_eval 116 13.3 1.252 1.304 1.252 1.304 make_images 4300 14.4 0.126 0.127 1.203 1.245 mp_alltoall_d11v 2117 13.8 0.963 1.176 0.963 1.176 build_core_ppl 11 7.9 0.943 0.989 0.943 0.989 ot_diis_step 105 11.5 0.004 0.004 0.985 0.985 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.933 0.978 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.952 0.955 apply_single 116 13.6 0.000 0.000 0.952 0.955 prepare_preconditioner 11 7.9 0.000 0.000 0.795 0.798 make_preconditioner 11 8.9 0.012 0.013 0.795 0.798 multiply_cannon_metrocomm3 8600 14.4 0.021 0.021 0.715 0.767 rs_pw_transfer_PW2RS_140 127 13.9 0.368 0.381 0.738 0.766 dbcsr_finalize 5430 13.5 0.021 0.022 0.654 0.754 dbcsr_merge_all 2989 14.6 0.222 0.284 0.606 0.706 pw_scatter_p 580 15.2 0.693 0.698 0.693 0.698 build_kinetic_matrix_low 22 6.9 0.644 0.679 0.653 0.688 build_overlap_matrix_low 22 6.9 0.637 0.667 0.646 0.676 mp_alltoall_z22v 1171 16.6 0.587 0.669 0.587 0.669 mp_sum_d 4062 12.0 0.403 0.648 0.403 0.648 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.621 0.635 qs_create_task_list 11 7.9 0.000 0.000 0.613 0.616 generate_qs_task_list 11 8.9 0.348 0.375 0.613 0.616 qs_ot_get_p 116 10.4 0.001 0.001 0.601 0.607 pw_gather_p 591 14.1 0.582 0.589 0.582 0.589 yz_to_x 591 15.1 0.202 0.220 0.522 0.566 x_to_yz 580 16.1 0.284 0.299 0.551 0.562 make_images_data 4300 15.4 0.041 0.044 0.505 0.553 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.530 0.532 hybrid_alltoall_any 4453 16.3 0.137 0.219 0.470 0.515 calculate_dm_sparse 116 9.5 0.001 0.001 0.483 0.494 fft_wrap_pw1pw2_50 232 14.0 0.035 0.037 0.460 0.476 pw_poisson_solve 116 10.3 0.145 0.147 0.472 0.472 build_core_ppnl_forces 11 5.9 0.423 0.461 0.423 0.461 qs_ot_get_derivative_taylor 56 13.0 0.001 0.001 0.425 0.427 dbcsr_complete_redistribute 329 12.2 0.215 0.223 0.348 0.373 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.367 0.368 calculate_rho_core 11 7.9 0.018 0.019 0.313 0.360 dbcsr_make_dense_low 7309 15.5 0.038 0.038 0.351 0.356 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.333 0.337 qs_ot_get_orbitals 105 10.5 0.000 0.001 0.307 0.308 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.301 0.302 make_images_pack 4300 15.4 0.275 0.293 0.284 0.302 make_dense_data 7309 16.5 0.273 0.277 0.293 0.297 distribute_tasks 11 9.9 0.076 0.080 0.265 0.293 calculate_ecore_overlap 22 5.9 0.000 0.000 0.158 0.286 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.265 0.266 pw_copy 928 12.7 0.257 0.260 0.257 0.260 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.232 0.255 rs_grid_zero 602 10.7 0.252 0.255 0.252 0.255 cp_fm_cholesky_invert 11 10.9 0.232 0.253 0.232 0.253 qs_ot_p2m_diag 50 11.0 0.008 0.009 0.232 0.233 multiply_cannon_metrocomm1 8600 14.4 0.009 0.010 0.194 0.232 rs_pw_transfer_PW2RS_50 116 14.3 0.093 0.095 0.190 0.215 mp_sum_l 10230 13.5 0.187 0.205 0.187 0.205 pw_integral_ab 116 11.3 0.185 0.186 0.201 0.203 tree_to_linear_d 1052 14.6 0.175 0.203 0.175 0.203 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.187 0.189 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.157 0.179 mp_allgather_i34 2150 14.4 0.088 0.178 0.088 0.178 dbcsr_data_copy_aa2 1195 14.0 0.147 0.173 0.147 0.173 rs_pw_transfer_RS2PW_50 116 11.6 0.080 0.081 0.149 0.152 dbcsr_create_new 30599 14.9 0.076 0.078 0.147 0.150 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.145 0.145 dbcsr_destroy 29584 14.1 0.044 0.045 0.130 0.142 pw_axpy 580 10.6 0.139 0.141 0.139 0.141 make_images_sizes 4300 15.4 0.004 0.004 0.116 0.139 cp_fm_cholesky_decompose 22 10.9 0.135 0.139 0.135 0.139 dbcsr_dot_sd 1166 11.9 0.092 0.094 0.136 0.138 mp_alltoall_i44 4300 16.4 0.112 0.135 0.112 0.135 make_basis_sm 11 9.8 0.000 0.000 0.129 0.132 qs_init_subsys 1 2.0 0.004 0.009 0.131 0.131 arnoldi_extremal 116 11.4 0.001 0.001 0.129 0.130 arnoldi_normal_ev 116 12.4 0.002 0.002 0.128 0.129 load_balance_distributed 11 10.9 0.000 0.001 0.103 0.127 ot_scf_init 11 7.9 0.001 0.001 0.123 0.127 dbcsr_data_release 153936 16.1 0.102 0.114 0.111 0.124 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.120 0.122 compute_load_list 22 11.9 0.060 0.063 0.099 0.121 qs_env_setup 1 3.0 0.000 0.000 0.119 0.121 build_core_ppnl 11 7.9 0.110 0.120 0.110 0.120 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.119 0.120 pw_env_rebuild 1 5.0 0.021 0.022 0.119 0.120 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.119 0.119 cp_fm_diag_elpa_base 50 14.0 0.114 0.115 0.118 0.118 fft_wrap_pw1pw2_20 232 14.0 0.008 0.009 0.106 0.115 reorthogonalize_vectors 10 9.0 0.000 0.000 0.110 0.113 get_current_loads 110 11.7 0.040 0.041 0.079 0.104 dbcsr_special_finalize 6450 15.4 0.011 0.012 0.097 0.100 dbcsr_make_dense 1732 13.9 0.007 0.007 0.096 0.097 dbcsr_desymmetrize_deep 153 12.3 0.015 0.018 0.088 0.096 create_qs_kind_set 1 2.0 0.000 0.000 0.091 0.095 read_qs_kind 2 3.0 0.040 0.048 0.091 0.095 mp_alltoall_i22 621 13.8 0.064 0.093 0.064 0.093 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.091 0.092 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.091 0.091 dbcsr_copy 2125 11.8 0.073 0.076 0.089 0.091 build_subspace 116 13.4 0.006 0.006 0.090 0.091 cp_fm_upper_to_full 72 14.2 0.065 0.088 0.065 0.088 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.011 0.077 0.078 integrate_v_core_rspace 11 7.9 0.009 0.011 0.074 0.077 quick_finalize 7759 16.2 0.025 0.025 0.074 0.077 calculate_first_density_matrix 1 7.0 0.003 0.004 0.074 0.075 md_output 10 3.0 0.032 0.033 0.040 0.070 dbcsr_add_d 1679 12.8 0.002 0.002 0.068 0.069 dbcsr_make_undense 1732 13.9 0.050 0.051 0.067 0.068 pw_grid_setup 4 6.0 0.000 0.000 0.067 0.067 pw_grid_setup_internal 4 7.0 0.001 0.001 0.067 0.067 dbcsr_add_anytype 1679 13.8 0.029 0.029 0.066 0.067 evaluate_core_matrix_traces 116 8.3 0.000 0.000 0.066 0.067 calculate_ptrace_kp 232 9.3 0.001 0.001 0.066 0.066 mp_alltoall_l 121 12.6 0.040 0.066 0.040 0.066 cp_gemm 81 9.0 0.000 0.000 0.062 0.063 dbcsr_data_new 82683 15.7 0.046 0.047 0.062 0.063 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.062 0.063 cp_fm_gemm 81 11.0 0.062 0.063 0.062 0.063 dbcsr_make_untransposed_blocks 2581 13.3 0.046 0.053 0.053 0.060 setup_buffer_matrices 4300 14.4 0.013 0.014 0.055 0.056 merge_index 2989 15.6 0.054 0.056 0.054 0.056 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.052 0.056 parser_read_line 2733 4.0 0.001 0.001 0.052 0.055 dbcsr_sort_indices 13314 16.4 0.051 0.054 0.051 0.054 parser_read_line_low 5 5.0 0.007 0.041 0.051 0.054 broadcast_input_information 5 6.0 0.000 0.000 0.043 0.052 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.049 0.050 pw_grid_sort 4 8.0 0.033 0.035 0.046 0.049 dbcsr_mm_csr_init 2150 15.4 0.032 0.032 0.046 0.046 qs_ot_p2m_taylor 66 11.7 0.002 0.002 0.044 0.045 mp_bcast_i 105 3.0 0.036 0.044 0.036 0.044 pw_zero 116 10.6 0.043 0.043 0.043 0.043 scf_post_calculation_gpw 11 5.9 0.025 0.026 0.042 0.043 multiply_cannon_metrocomm4 6450 14.4 0.020 0.020 0.042 0.042 md_write_output 11 3.9 0.005 0.037 0.007 0.042 dbcsr_make_index_exist 30599 15.9 0.035 0.036 0.040 0.041 create_local_tasks 11 10.9 0.031 0.032 0.041 0.041 dbcsr_iterator_start 32895 15.9 0.031 0.032 0.039 0.040 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.022 0.037 0.038 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.020 0.036 0.037 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.036 0.037 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.021 0.021 0.035 0.036 mp_isend_dv 18259 15.7 0.033 0.036 0.033 0.036 mp_sum_dm 460 4.9 0.032 0.036 0.032 0.036 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.034 0.035 dbcsr_new_transposed 933 13.3 0.007 0.008 0.035 0.035 setup_rec_index_2d 4300 14.4 0.031 0.032 0.031 0.032 dbcsr_iterator_stop 32895 15.9 0.026 0.026 0.031 0.031 update_particle_set 20 4.0 0.000 0.000 0.027 0.031 fft_wrap_pw1pw2_10 232 14.0 0.002 0.002 0.025 0.028 dbcsr_set 4138 14.9 0.004 0.004 0.026 0.027 mp_sum_dv 6489 15.2 0.024 0.026 0.024 0.026 multiply_cannon_metrocomm2 4300 14.4 0.012 0.012 0.025 0.026 dbcsr_switch_data_area 18430 16.4 0.014 0.015 0.025 0.026 mp_bcast_b 1781 13.7 0.017 0.025 0.017 0.025 load_balance_replicated 11 10.9 0.004 0.005 0.024 0.024 dbcsr_zero 4236 15.8 0.023 0.023 0.023 0.023 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.020 0.023 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 dbcsr_reserve_blocks 728 14.3 0.018 0.018 0.021 0.022 mp_isendrecv_dv 4872 14.0 0.020 0.020 0.020 0.020 copy_fm_to_dbcsr_bc 176 12.2 0.011 0.012 0.019 0.020 external_control 115 7.1 0.000 0.001 0.013 0.020 dbcsr_make_dists_dense 1859 13.7 0.015 0.016 0.019 0.020 dbcsr_merge_single_wm 836 14.5 0.005 0.005 0.019 0.019 dbcsr_work_create 11564 14.7 0.014 0.014 0.019 0.019 dbcsr_redistribute 139 14.6 0.006 0.006 0.018 0.018 mp_isend_iv 22059 15.8 0.017 0.018 0.017 0.018 mp_allocate_d 23250 17.3 0.017 0.018 0.017 0.018 build_neighbor_lists_sab_all 11 7.9 0.016 0.017 0.016 0.017 mp_sum_b 3751 13.7 0.016 0.017 0.016 0.017 arnoldi_init 116 13.4 0.001 0.002 0.016 0.016 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.013 0.016 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.015 0.015 0.016 0.016 dbcsr_work_destroy_all 11564 15.7 0.012 0.012 0.015 0.015 build_neighbor_lists_sac_ppl 11 7.9 0.014 0.015 0.014 0.015 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.014 0.015 cp_fm_create 225 11.7 0.013 0.014 0.013 0.014 sort_shells 4 9.0 0.013 0.014 0.013 0.014 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.013 0.014 compute_evals 116 13.4 0.012 0.013 0.012 0.013 pw_grid_assign 4 8.0 0.011 0.012 0.012 0.013 build_neighbor_lists_sab_orb 11 7.9 0.012 0.012 0.012 0.012 pw_scale 116 10.3 0.012 0.012 0.012 0.012 mp_alltoall_i11v 1557 13.9 0.007 0.012 0.007 0.012 write_available_results 11 6.9 0.000 0.000 0.012 0.012 dbcsr_distribution_new 11787 14.0 0.011 0.012 0.011 0.012 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 mp_irecv_dv 18766 15.7 0.010 0.011 0.010 0.011 write_mo_free_results 11 7.9 0.011 0.011 0.011 0.011 dbcsr_sort_data 836 15.5 0.010 0.010 0.010 0.010 mp_deallocate_d 23250 17.1 0.010 0.010 0.010 0.010 mp_sum_iv 262 11.4 0.008 0.010 0.008 0.010 mp_irecv_iv 22070 15.8 0.008 0.009 0.008 0.009 dbcsr_make_index_list 6450 14.4 0.009 0.009 0.009 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.009 0.008 0.009 mp_bcast_am 5 7.0 0.006 0.008 0.008 0.009 pw_grid_remap 4 8.0 0.003 0.003 0.006 0.009 mp_comm_dup 8 6.5 0.007 0.009 0.007 0.009 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.008 0.008 0.008 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.008 mp_deallocate_i 27382 16.6 0.008 0.008 0.008 0.008 dbcsr_iterator_seek 32895 16.9 0.008 0.008 0.008 0.008 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.008 0.008 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.008 0.008 0.008 topology_control 1 2.0 0.001 0.002 0.006 0.008 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.007 0.007 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.005 0.007 0.005 0.007 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.007 0.007 mp_bcast_dv 1666 16.0 0.005 0.007 0.005 0.007 mp_alltoall_l11v 11 11.9 0.006 0.007 0.006 0.007 mp_allocate_i 27382 16.9 0.007 0.007 0.007 0.007 qs_env_rebuild_rho 11 7.9 0.001 0.001 0.006 0.007 mp_sum_im3 4 9.0 0.004 0.006 0.004 0.006 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.006 0.006 qs_rho_rebuild 11 8.9 0.000 0.000 0.006 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.005 0.006 mp_max_l 22 1.8 0.005 0.005 0.005 0.005 mp_cart_create 158 13.2 0.005 0.005 0.005 0.005 qs_scf_post_charges 11 6.9 0.005 0.005 0.005 0.005 connectivity_control 1 3.0 0.002 0.004 0.003 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.004 0.005 dbcsr_get_data_size_used 5114 14.7 0.005 0.005 0.005 0.005 optimize_load_list 11 11.9 0.000 0.000 0.003 0.005 dbcsr_index_prune_deleted 5577 15.7 0.004 0.005 0.004 0.005 dbcsr_copy_into_existing 22 7.9 0.004 0.004 0.004 0.004 mp_bcast_av 558 1.0 0.002 0.002 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 mp_bcast_i3 11 12.9 0.002 0.004 0.002 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.003 0.003 0.004 0.004 mp_maxloc_dv 1117 1.0 0.004 0.004 0.004 0.004 dbcsr_scale_d 222 13.5 0.000 0.000 0.003 0.004 dbcsr_scale_anytype 1901 14.8 0.003 0.004 0.003 0.004 transpose_index_local 933 14.3 0.002 0.003 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.003 0.004 0.003 0.004 get_fft_scratch 1172 15.6 0.003 0.004 0.003 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 calculate_atom 2 9.0 0.000 0.000 0.002 0.003 calculate_atom_restricted 2 10.0 0.001 0.003 0.002 0.003 mp_environ_l 1603 14.2 0.003 0.003 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_sum_root_iv 11 12.9 0.001 0.003 0.001 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 atom_ppint_setup 2 9.0 0.003 0.003 0.003 0.003 read_qs_section 1 3.0 0.002 0.003 0.002 0.003 mp_environ_c 1171 15.6 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.000 0.003 0.000 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.001 0.002 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 write_qs_control 1 3.0 0.002 0.003 0.002 0.003 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.002 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.002 scf_c_create 1 3.0 0.002 0.002 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.002 init_qs_kind 2 4.0 0.000 0.000 0.000 0.002 init_orb_basis_set 2 5.0 0.000 0.002 0.000 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 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.001 0.002 mp_max_i 390 1.6 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 build_neighbor_lists 1 7.0 0.001 0.002 0.001 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 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 cp_fm_release 230 11.4 0.001 0.002 0.001 0.002 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 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 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 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 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 diamat_all 1 4.0 0.000 0.001 0.000 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.000 0.001 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 pw_create 373 12.8 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 mp_sync 4 7.0 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 topology_generate_bond_4 1 5.0 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 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 calculate_ecore_efield 22 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 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_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 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 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 compute_averages 10 5.0 0.000 0.000 0.000 0.000 topology_generate_bond_2 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 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start *** 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 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 qs_scf_post_elf 11 6.9 0.000 0.000 0.000 0.000 pw_grid_allocate 4 8.0 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 resp_fit 11 7.9 0.000 0.000 0.000 0.000 topology_generate_molecule 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 qs_scf_post_molopt 11 6.9 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: -550.50556087855739 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.008 83.788 83.789 qs_mol_dyn_low 1 2.0 0.004 0.004 83.663 83.667 qs_forces 11 3.9 0.001 0.001 83.616 83.617 qs_energies 11 4.9 0.001 0.001 76.619 76.619 scf_env_do_scf 11 5.9 0.001 0.001 69.847 69.848 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 65.960 65.960 velocity_verlet 10 3.0 0.001 0.001 49.401 49.406 qs_rho_update_rho 116 7.6 0.001 0.001 39.393 39.396 calculate_rho_elec 116 8.6 34.020 34.740 39.392 39.395 rebuild_ks_matrix 116 8.3 0.000 0.001 31.802 31.814 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.017 31.802 31.813 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.985 27.995 sum_up_and_integrate 116 10.3 0.032 0.033 27.142 27.164 integrate_v_rspace_low 116 11.3 23.102 23.597 27.110 27.132 dbcsr_multiply_generic 2150 12.4 0.096 0.098 6.194 6.201 pw_transfer 1403 11.6 0.078 0.082 6.153 6.200 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 5.957 6.006 density_rs2pw 116 9.6 0.006 0.006 4.610 5.616 fft_wrap_pw1pw2_140 475 13.2 0.410 0.428 5.331 5.384 qs_scf_new_mos 105 7.5 0.001 0.001 5.259 5.268 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.258 5.267 ot_scf_mini 105 9.5 0.002 0.002 4.797 4.804 init_scf_run 11 5.9 0.000 0.001 4.227 4.227 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.227 4.227 fft3d_ps 1171 14.6 3.032 3.133 4.152 4.216 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.889 3.890 init_scf_loop 11 6.9 0.000 0.000 3.877 3.877 wfi_extrapolate 11 7.9 0.001 0.001 3.828 3.828 rs_pw_transfer 950 11.9 0.012 0.013 2.692 3.749 multiply_cannon 2150 13.4 0.234 0.237 3.472 3.549 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.911 3.100 ot_mini 105 10.5 0.001 0.001 2.867 2.874 potential_pw2rs 116 12.3 0.008 0.009 2.634 2.639 rs_pw_transfer_RS2PW_140 127 11.5 0.355 0.390 1.463 2.523 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.439 2.439 mp_waitany 3048 13.7 1.326 2.406 1.326 2.406 multiply_cannon_multrec 8600 14.4 1.921 1.974 1.930 1.983 make_m2s 4300 13.4 0.057 0.058 1.908 1.951 rs_distribute_matrix 243 10.9 0.353 0.382 1.533 1.863 qs_ot_get_derivative 105 11.5 0.001 0.001 1.786 1.793 build_core_ppl_forces 11 5.9 1.590 1.661 1.590 1.661 mp_waitall_1 91634 16.2 1.488 1.613 1.488 1.613 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.479 1.555 qs_vxc_create 116 10.3 0.002 0.002 1.494 1.525 xc_vxc_pw_create 116 11.3 0.092 0.095 1.492 1.523 make_images 4300 14.4 0.182 0.185 1.379 1.414 mp_alltoall_d11v 2117 13.8 1.037 1.406 1.037 1.406 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.284 1.343 xc_functional_eval 116 13.3 1.252 1.314 1.252 1.314 ot_diis_step 105 11.5 0.004 0.004 1.073 1.073 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.013 1.015 apply_single 116 13.6 0.000 0.000 1.013 1.015 build_core_ppl 11 7.9 0.950 0.987 0.950 0.987 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.897 0.972 rs_pw_transfer_PW2RS_140 127 13.9 0.374 0.386 0.764 0.796 prepare_preconditioner 11 7.9 0.000 0.000 0.766 0.767 make_preconditioner 11 8.9 0.000 0.000 0.766 0.767 multiply_cannon_metrocomm3 8600 14.4 0.024 0.024 0.718 0.758 dbcsr_finalize 5430 13.5 0.045 0.045 0.689 0.752 pw_scatter_p 580 15.2 0.737 0.743 0.737 0.743 qs_ot_get_p 116 10.4 0.001 0.001 0.725 0.730 build_kinetic_matrix_low 22 6.9 0.639 0.690 0.650 0.701 build_overlap_matrix_low 22 6.9 0.631 0.679 0.641 0.690 dbcsr_merge_all 2989 14.6 0.223 0.260 0.611 0.673 mp_sum_d 4062 12.0 0.429 0.673 0.429 0.673 mp_alltoall_z22v 1171 16.6 0.586 0.668 0.586 0.668 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.656 0.658 pw_gather_p 591 14.1 0.597 0.625 0.597 0.625 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.605 0.620 qs_create_task_list 11 7.9 0.000 0.000 0.606 0.609 generate_qs_task_list 11 8.9 0.354 0.378 0.606 0.608 x_to_yz 580 16.1 0.301 0.314 0.567 0.580 yz_to_x 591 15.1 0.220 0.237 0.540 0.578 make_images_data 4300 15.4 0.045 0.048 0.533 0.574 calculate_dm_sparse 116 9.5 0.001 0.001 0.519 0.532 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.527 0.532 hybrid_alltoall_any 4453 16.3 0.152 0.254 0.490 0.524 pw_poisson_solve 116 10.3 0.153 0.155 0.493 0.494 fft_wrap_pw1pw2_50 232 14.0 0.039 0.040 0.476 0.483 build_core_ppnl_forces 11 5.9 0.420 0.464 0.420 0.464 dbcsr_make_dense_low 7309 15.5 0.042 0.043 0.421 0.438 dbcsr_make_images_dense 3718 14.7 0.031 0.031 0.407 0.423 make_dense_data 7309 16.5 0.291 0.306 0.357 0.374 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.369 0.369 calculate_rho_core 11 7.9 0.018 0.019 0.284 0.361 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.359 0.360 dbcsr_complete_redistribute 329 12.2 0.216 0.222 0.341 0.359 calculate_ecore_overlap 22 5.9 0.000 0.000 0.195 0.336 make_images_pack 4300 15.4 0.296 0.305 0.307 0.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.302 0.305 rs_grid_zero 602 10.7 0.298 0.300 0.298 0.300 qs_ot_p2m_diag 50 11.0 0.009 0.010 0.282 0.283 pw_copy 928 12.7 0.277 0.281 0.277 0.281 distribute_tasks 11 9.9 0.075 0.077 0.252 0.278 dbcsr_create_new 30599 14.9 0.153 0.157 0.269 0.274 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.265 0.268 multiply_cannon_metrocomm1 8600 14.4 0.011 0.011 0.214 0.251 cp_fm_cholesky_invert 11 10.9 0.229 0.249 0.229 0.249 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.229 0.248 rs_pw_transfer_PW2RS_50 116 14.3 0.095 0.097 0.196 0.225 mp_sum_l 10230 13.5 0.196 0.222 0.196 0.222 tree_to_linear_d 1052 14.6 0.178 0.209 0.178 0.209 pw_integral_ab 116 11.3 0.189 0.190 0.204 0.208 mp_allgather_i34 2150 14.4 0.097 0.184 0.097 0.184 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.182 0.184 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.155 0.174 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.170 0.170 dbcsr_data_copy_aa2 1195 14.0 0.145 0.169 0.145 0.169 make_images_sizes 4300 15.4 0.005 0.005 0.135 0.167 mp_alltoall_i44 4300 16.4 0.131 0.163 0.131 0.163 rs_pw_transfer_RS2PW_50 116 11.6 0.084 0.086 0.152 0.159 arnoldi_extremal 116 11.4 0.001 0.001 0.152 0.152 arnoldi_normal_ev 116 12.4 0.002 0.002 0.151 0.151 pw_axpy 580 10.6 0.147 0.150 0.147 0.150 dbcsr_destroy 29584 14.1 0.048 0.049 0.133 0.145 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.141 0.142 cp_fm_diag_elpa_base 50 14.0 0.136 0.138 0.141 0.141 dbcsr_dot_sd 1166 11.9 0.094 0.097 0.137 0.139 cp_fm_cholesky_decompose 22 10.9 0.130 0.131 0.130 0.131 make_basis_sm 11 9.8 0.000 0.000 0.128 0.130 dbcsr_data_release 153936 16.1 0.106 0.119 0.117 0.130 ot_scf_init 11 7.9 0.001 0.001 0.128 0.130 dbcsr_add_d 1679 12.8 0.002 0.002 0.123 0.126 dbcsr_add_anytype 1679 13.8 0.037 0.038 0.121 0.124 load_balance_distributed 11 10.9 0.000 0.000 0.097 0.123 dbcsr_make_dense 1732 13.9 0.008 0.008 0.122 0.123 build_core_ppnl 11 7.9 0.109 0.123 0.109 0.123 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.119 0.122 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.111 0.120 compute_load_list 22 11.9 0.059 0.062 0.095 0.120 dbcsr_special_finalize 6450 15.4 0.015 0.015 0.115 0.118 reorthogonalize_vectors 10 9.0 0.000 0.000 0.116 0.118 dbcsr_copy 2125 11.8 0.079 0.080 0.114 0.116 build_subspace 116 13.4 0.007 0.007 0.108 0.108 get_current_loads 110 11.7 0.039 0.041 0.073 0.102 dbcsr_make_undense 1732 13.9 0.058 0.059 0.094 0.097 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.095 0.095 dbcsr_iterator_start 32895 15.9 0.077 0.079 0.089 0.091 dbcsr_desymmetrize_deep 153 12.3 0.015 0.017 0.087 0.089 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.088 0.089 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.088 0.089 quick_finalize 7759 16.2 0.033 0.034 0.086 0.088 dbcsr_make_index_exist 30599 15.9 0.074 0.077 0.082 0.084 cp_fm_upper_to_full 72 14.2 0.063 0.080 0.063 0.080 integrate_v_core_rspace 11 7.9 0.010 0.011 0.076 0.080 dbcsr_make_untransposed_blocks 2581 13.3 0.062 0.070 0.071 0.079 qs_init_subsys 1 2.0 0.001 0.001 0.078 0.078 setup_buffer_matrices 4300 14.4 0.014 0.015 0.077 0.078 qs_env_setup 1 3.0 0.000 0.000 0.073 0.073 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.072 0.073 pw_env_rebuild 1 5.0 0.000 0.000 0.072 0.072 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.070 0.071 calculate_ptrace_kp 232 9.3 0.001 0.001 0.069 0.070 dbcsr_data_new 82683 15.7 0.053 0.054 0.068 0.069 mp_alltoall_i22 621 13.8 0.055 0.069 0.055 0.069 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.065 0.065 mp_alltoall_l 121 12.6 0.034 0.065 0.034 0.065 cp_gemm 81 9.0 0.000 0.000 0.061 0.062 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.061 0.062 cp_fm_gemm 81 11.0 0.061 0.061 0.061 0.061 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.058 0.059 dbcsr_iterator_stop 32895 15.9 0.050 0.051 0.057 0.058 merge_index 2989 15.6 0.056 0.058 0.056 0.058 dbcsr_sort_indices 13314 16.4 0.052 0.056 0.052 0.056 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.050 0.051 calculate_first_density_matrix 1 7.0 0.000 0.000 0.048 0.048 pw_grid_setup 4 6.0 0.000 0.000 0.047 0.047 pw_grid_setup_internal 4 7.0 0.001 0.001 0.047 0.047 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.046 0.047 multiply_cannon_metrocomm4 6450 14.4 0.022 0.022 0.046 0.047 pw_zero 116 10.6 0.046 0.046 0.046 0.046 setup_rec_index_2d 4300 14.4 0.045 0.045 0.045 0.045 dbcsr_new_transposed 933 13.3 0.009 0.009 0.044 0.045 mp_sum_dm 460 4.9 0.038 0.043 0.038 0.043 md_write_output 11 3.9 0.005 0.037 0.006 0.042 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.025 0.026 0.040 0.041 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.039 0.041 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.023 0.039 0.041 md_output 10 3.0 0.000 0.000 0.007 0.040 mp_isend_dv 18259 15.7 0.035 0.038 0.035 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.035 0.036 0.036 0.038 create_local_tasks 11 10.9 0.030 0.031 0.037 0.037 update_particle_set 20 4.0 0.000 0.000 0.033 0.037 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.036 0.037 dbcsr_set 4138 14.9 0.004 0.004 0.034 0.035 pw_grid_sort 4 8.0 0.023 0.023 0.032 0.032 create_qs_kind_set 1 2.0 0.000 0.000 0.031 0.032 read_qs_kind 2 3.0 0.015 0.016 0.031 0.032 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.030 0.031 dbcsr_zero 4236 15.8 0.030 0.031 0.030 0.031 dbcsr_switch_data_area 18430 16.4 0.016 0.017 0.029 0.030 multiply_cannon_metrocomm2 4300 14.4 0.013 0.013 0.027 0.028 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.024 0.027 dbcsr_make_dists_dense 1859 13.7 0.020 0.021 0.026 0.026 mp_sum_dv 6489 15.2 0.024 0.026 0.024 0.026 dbcsr_make_index_list 6450 14.4 0.024 0.024 0.024 0.024 dbcsr_merge_single_wm 836 14.5 0.009 0.009 0.023 0.024 mp_bcast_b 1781 13.7 0.017 0.024 0.017 0.024 load_balance_replicated 11 10.9 0.004 0.005 0.023 0.023 dbcsr_reserve_blocks 728 14.3 0.018 0.019 0.022 0.023 copy_fm_to_dbcsr_bc 176 12.2 0.012 0.012 0.021 0.022 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 dbcsr_work_create 11564 14.7 0.016 0.016 0.022 0.022 mp_isendrecv_dv 4872 14.0 0.020 0.021 0.020 0.021 mp_isend_iv 22059 15.8 0.018 0.019 0.018 0.019 dbcsr_redistribute 139 14.6 0.006 0.006 0.018 0.019 build_neighbor_lists_sab_all 11 7.9 0.019 0.019 0.019 0.019 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.015 0.018 0.019 dbcsr_copy_into_existing 22 7.9 0.017 0.018 0.018 0.018 arnoldi_init 116 13.4 0.001 0.002 0.017 0.018 external_control 115 7.1 0.000 0.001 0.012 0.018 dbcsr_work_destroy_all 11564 15.7 0.013 0.014 0.017 0.017 parser_read_line 2733 4.0 0.001 0.001 0.017 0.017 mp_allocate_d 23250 17.3 0.016 0.017 0.016 0.017 copy_dbcsr_to_fm_bc 153 12.3 0.016 0.016 0.017 0.017 mp_sum_b 3751 13.7 0.016 0.016 0.016 0.016 parser_read_line_low 5 5.0 0.003 0.011 0.016 0.016 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.015 0.016 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.014 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.013 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 cp_fm_create 225 11.7 0.012 0.014 0.012 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 build_neighbor_lists_sab_orb 11 7.9 0.013 0.013 0.013 0.013 compute_evals 116 13.4 0.012 0.013 0.012 0.013 mp_irecv_dv 18766 15.7 0.011 0.013 0.011 0.013 dbcsr_iterator_seek 32895 16.9 0.012 0.013 0.012 0.013 mp_alltoall_i11v 1557 13.9 0.007 0.012 0.007 0.012 dbcsr_sort_data 836 15.5 0.012 0.012 0.012 0.012 mp_deallocate_d 23250 17.1 0.011 0.012 0.011 0.012 fill_hash_tables 2150 16.4 0.011 0.012 0.011 0.012 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.011 0.011 mp_irecv_iv 22070 15.8 0.009 0.011 0.009 0.011 mp_deallocate_i 27382 16.6 0.010 0.011 0.010 0.011 mp_bcast_i 105 3.0 0.009 0.010 0.009 0.010 pw_grid_assign 4 8.0 0.009 0.010 0.010 0.010 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.010 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.009 0.009 0.010 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.010 0.009 0.010 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.009 0.008 0.009 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.009 0.009 mp_allocate_i 27382 16.9 0.009 0.009 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 mp_bcast_dv 1666 16.0 0.005 0.008 0.005 0.008 dbcsr_get_data_size_used 5114 14.7 0.007 0.007 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.005 0.007 0.005 0.007 mp_sum_iv 262 11.4 0.006 0.007 0.006 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.006 0.007 qs_rho_rebuild 11 8.9 0.000 0.001 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 dbcsr_scale_anytype 1901 14.8 0.004 0.004 0.005 0.006 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 mp_max_l 22 1.8 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 mp_cart_create 158 13.2 0.004 0.005 0.004 0.005 mp_alltoall_l11v 11 11.9 0.004 0.005 0.004 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 mp_bcast_av 558 1.0 0.002 0.002 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.004 0.004 0.004 transpose_index_local 933 14.3 0.003 0.003 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 mp_maxloc_dv 1117 1.0 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 mp_environ_l 1603 14.2 0.003 0.004 0.003 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.004 0.003 0.004 optimize_load_list 11 11.9 0.000 0.000 0.002 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 cp_fm_release 230 11.4 0.001 0.003 0.001 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_bcast_i3 11 12.9 0.001 0.003 0.001 0.003 mp_sum_root_iv 11 12.9 0.001 0.003 0.001 0.003 topology_control 1 2.0 0.000 0.000 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 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 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 mp_max_i 390 1.6 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.001 0.002 0.001 0.002 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 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 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 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 mp_comm_free 472 13.0 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 update_input 1 5.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 pw_grid_distribute 4 8.0 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_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 topology_generate_bond_3 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 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 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 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_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_sum_lv 20 3.2 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 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_ensure_mos 11 5.9 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 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 topology_connectivity_pack_2 *** 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 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 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 topology_generate_bond_1 1 5.0 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 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: -550.50556087855898 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.011 88.748 88.748 qs_mol_dyn_low 1 2.0 0.004 0.004 88.572 88.575 qs_forces 11 3.9 0.001 0.001 88.522 88.523 qs_energies 11 4.9 0.001 0.001 80.853 80.853 scf_env_do_scf 11 5.9 0.001 0.001 73.264 73.265 scf_env_do_scf_inner_loop 105 6.5 0.006 0.012 68.790 68.791 velocity_verlet 10 3.0 0.001 0.001 52.401 52.411 qs_rho_update_rho 116 7.6 0.001 0.001 41.597 41.599 calculate_rho_elec 116 8.6 35.950 37.143 41.597 41.598 rebuild_ks_matrix 116 8.3 0.001 0.001 32.582 32.587 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.017 32.581 32.587 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.764 28.770 sum_up_and_integrate 116 10.3 0.048 0.048 26.705 27.532 integrate_v_rspace_low 116 11.3 24.032 24.860 26.657 27.484 dbcsr_multiply_generic 2150 12.4 0.097 0.099 7.136 8.482 density_rs2pw 116 9.6 0.007 0.008 5.483 7.525 pw_transfer 1403 11.6 0.082 0.083 6.517 6.526 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.322 6.328 fft_wrap_pw1pw2_140 475 13.2 0.382 0.382 5.626 5.634 qs_scf_new_mos 105 7.5 0.001 0.001 5.372 5.377 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.371 5.377 rs_pw_transfer 950 11.9 0.013 0.013 3.185 5.267 ot_scf_mini 105 9.5 0.002 0.003 4.892 4.895 mp_waitall_1 71650 16.4 2.742 4.802 2.742 4.802 init_scf_run 11 5.9 0.000 0.001 4.529 4.529 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.529 4.529 fft3d_ps 1171 14.6 3.095 3.100 4.492 4.500 init_scf_loop 11 6.9 0.000 0.000 4.456 4.457 rs_pw_transfer_RS2PW_140 127 11.5 0.506 0.525 2.137 4.216 wfi_extrapolate 11 7.9 0.001 0.001 4.086 4.086 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.936 3.937 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.654 3.727 multiply_cannon 2150 13.4 0.204 0.209 3.160 3.467 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.927 2.927 ot_mini 105 10.5 0.001 0.001 2.901 2.903 potential_pw2rs 116 12.3 0.011 0.011 2.587 2.588 mp_sum_l 10230 13.5 1.055 2.414 1.055 2.414 make_m2s 4300 13.4 0.051 0.051 2.165 2.324 multiply_cannon_multrec 4300 14.4 2.274 2.312 2.284 2.322 build_core_ppl_forces 11 5.9 1.912 1.988 1.912 1.988 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.779 1.810 qs_ot_get_derivative 105 11.5 0.001 0.001 1.781 1.785 make_images 4300 14.4 0.333 0.363 1.596 1.744 qs_vxc_create 116 10.3 0.002 0.002 1.561 1.564 xc_vxc_pw_create 116 11.3 0.181 0.181 1.559 1.562 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 1.331 1.338 prepare_preconditioner 11 7.9 0.000 0.000 1.310 1.314 make_preconditioner 11 8.9 0.000 0.000 1.310 1.314 xc_functional_eval 116 13.3 1.297 1.303 1.297 1.303 ot_diis_step 105 11.5 0.004 0.004 1.114 1.114 build_core_ppl 11 7.9 1.081 1.112 1.081 1.112 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.997 1.064 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.030 1.050 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.019 1.021 apply_single 116 13.6 0.000 0.000 1.018 1.020 hybrid_alltoall_any 4453 16.3 0.244 0.401 0.745 0.934 make_images_data 4300 15.4 0.040 0.042 0.722 0.916 build_kinetic_matrix_low 22 6.9 0.863 0.876 0.884 0.897 build_overlap_matrix_low 22 6.9 0.852 0.866 0.871 0.885 mp_alltoall_z22v 1171 16.6 0.817 0.833 0.817 0.833 qs_create_task_list 11 7.9 0.000 0.000 0.738 0.762 generate_qs_task_list 11 8.9 0.681 0.704 0.738 0.762 pw_scatter_p 580 15.2 0.753 0.756 0.753 0.756 qs_ot_get_p 116 10.4 0.001 0.001 0.749 0.752 dbcsr_complete_redistribute 329 12.2 0.397 0.415 0.661 0.742 x_to_yz 580 16.1 0.307 0.310 0.711 0.716 rs_pw_transfer_PW2RS_140 127 13.9 0.448 0.448 0.684 0.685 yz_to_x 591 15.1 0.260 0.261 0.672 0.683 pw_poisson_solve 116 10.3 0.217 0.217 0.679 0.679 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.644 0.647 pw_gather_p 591 14.1 0.633 0.638 0.633 0.638 calculate_dm_sparse 116 9.5 0.001 0.001 0.543 0.547 fft_wrap_pw1pw2_50 232 14.0 0.038 0.039 0.531 0.539 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.525 0.527 build_core_ppnl_forces 11 5.9 0.493 0.518 0.493 0.518 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.427 0.501 dbcsr_make_dense_low 5450 15.5 0.032 0.033 0.484 0.489 mp_allgather_i34 2150 14.4 0.185 0.482 0.185 0.482 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.469 0.471 dbcsr_make_images_dense 3718 14.7 0.022 0.023 0.441 0.448 make_dense_data 5450 16.5 0.378 0.380 0.435 0.440 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.425 0.425 cp_fm_cholesky_invert 11 10.9 0.371 0.424 0.371 0.424 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.307 0.379 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.368 0.370 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.339 0.343 pw_integral_ab 116 11.3 0.317 0.318 0.329 0.329 mp_sum_d 4054 12.0 0.224 0.329 0.224 0.329 calculate_rho_core 11 7.9 0.034 0.034 0.279 0.327 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.315 0.319 dbcsr_finalize 5303 13.6 0.053 0.054 0.298 0.300 qs_ot_p2m_diag 50 11.0 0.015 0.016 0.290 0.292 pw_copy 928 12.7 0.274 0.275 0.274 0.275 dbcsr_create_new 24197 14.8 0.146 0.148 0.256 0.259 make_images_pack 4300 15.4 0.207 0.222 0.219 0.233 multiply_cannon_metrocomm1 4300 14.4 0.009 0.010 0.189 0.221 dbcsr_merge_all 4695 14.8 0.094 0.097 0.216 0.217 dbcsr_dot_sd 1166 11.9 0.172 0.174 0.204 0.207 calculate_ecore_overlap 22 5.9 0.001 0.001 0.098 0.207 mp_alltoall_i22 621 13.8 0.104 0.187 0.104 0.187 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.181 0.181 cp_fm_upper_to_full 72 14.2 0.115 0.180 0.115 0.180 cp_fm_cholesky_decompose 22 10.9 0.174 0.177 0.174 0.177 make_images_sizes 4300 15.4 0.005 0.005 0.119 0.169 dbcsr_desymmetrize_deep 153 12.3 0.030 0.034 0.163 0.166 arnoldi_extremal 116 11.4 0.001 0.001 0.164 0.166 mp_alltoall_i44 4300 16.4 0.114 0.165 0.114 0.165 arnoldi_normal_ev 116 12.4 0.002 0.002 0.163 0.164 rs_grid_zero 475 9.6 0.154 0.155 0.154 0.155 rs_pw_transfer_RS2PW_50 116 11.6 0.087 0.088 0.142 0.148 pw_axpy 580 10.6 0.147 0.148 0.147 0.148 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.147 0.147 cp_fm_diag_elpa_base 50 14.0 0.141 0.143 0.146 0.146 make_basis_sm 11 9.8 0.000 0.000 0.143 0.144 dbcsr_copy 1998 11.9 0.058 0.060 0.138 0.140 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.137 0.139 dbcsr_make_dense 1732 13.9 0.008 0.008 0.136 0.137 dbcsr_add_d 1679 12.8 0.002 0.002 0.133 0.135 dbcsr_add_anytype 1679 13.8 0.044 0.046 0.132 0.133 reorthogonalize_vectors 10 9.0 0.000 0.000 0.130 0.130 dbcsr_make_undense 1732 13.9 0.089 0.089 0.127 0.129 qs_init_subsys 1 2.0 0.001 0.001 0.126 0.126 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.123 0.126 ot_scf_init 11 7.9 0.001 0.001 0.122 0.123 rs_pw_transfer_PW2RS_50 116 14.3 0.082 0.082 0.122 0.123 qs_env_setup 1 3.0 0.000 0.000 0.121 0.122 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.121 0.122 pw_env_rebuild 1 5.0 0.000 0.000 0.121 0.122 dbcsr_special_finalize 4300 15.4 0.011 0.011 0.116 0.118 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.117 0.118 build_core_ppnl 11 7.9 0.109 0.118 0.109 0.118 calculate_ptrace_kp 232 9.3 0.001 0.001 0.117 0.118 build_subspace 116 13.4 0.007 0.007 0.116 0.117 mp_alltoall_d11v 1863 14.0 0.102 0.114 0.102 0.114 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.110 0.111 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.110 0.111 quick_finalize 4592 16.4 0.041 0.042 0.104 0.107 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.102 0.103 pw_grid_setup 4 6.0 0.000 0.000 0.096 0.096 pw_grid_setup_internal 4 7.0 0.001 0.001 0.096 0.096 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.092 0.094 dbcsr_make_untransposed_blocks 2581 13.3 0.077 0.078 0.086 0.087 dbcsr_iterator_start 31025 15.8 0.072 0.073 0.084 0.087 dbcsr_make_index_exist 24197 15.8 0.079 0.081 0.084 0.086 dbcsr_destroy 23182 14.0 0.040 0.041 0.083 0.084 multiply_cannon_metrocomm3 4300 14.4 0.007 0.008 0.077 0.083 dbcsr_data_release 135322 15.9 0.070 0.074 0.080 0.083 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.049 0.049 0.078 0.078 integrate_v_core_rspace 11 7.9 0.017 0.017 0.075 0.076 dbcsr_sort_indices 10595 16.4 0.073 0.076 0.073 0.076 cp_gemm 81 9.0 0.000 0.000 0.069 0.070 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.069 0.069 cp_fm_gemm 81 11.0 0.069 0.069 0.069 0.069 pw_grid_sort 4 8.0 0.049 0.049 0.068 0.069 dbcsr_data_copy_aa2 2401 15.2 0.067 0.069 0.067 0.069 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.063 0.064 dbcsr_iterator_stop 31025 15.8 0.053 0.056 0.060 0.064 setup_buffer_matrices 4300 14.4 0.011 0.012 0.063 0.064 dbcsr_copy_into_existing 22 7.9 0.061 0.063 0.061 0.063 dbcsr_data_new 74970 15.5 0.047 0.048 0.060 0.061 calculate_first_density_matrix 1 7.0 0.000 0.000 0.060 0.060 distribute_tasks 11 9.9 0.057 0.058 0.057 0.058 pw_zero 116 10.6 0.048 0.053 0.048 0.053 setup_rec_index_2d 4300 14.4 0.050 0.051 0.050 0.051 dbcsr_new_transposed 933 13.3 0.011 0.011 0.050 0.051 dbcsr_add_wm_from_matrix 431 12.9 0.012 0.013 0.048 0.049 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.048 0.048 dbcsr_mm_csr_init 2150 15.4 0.032 0.032 0.044 0.045 mp_sum_dm 460 4.9 0.033 0.044 0.033 0.044 md_write_output 11 3.9 0.010 0.039 0.012 0.043 md_output 10 3.0 0.000 0.000 0.012 0.042 dbcsr_reserve_blocks 728 14.3 0.034 0.035 0.040 0.040 update_particle_set 20 4.0 0.000 0.000 0.029 0.039 build_neighbor_lists_sab_all 11 7.9 0.038 0.039 0.038 0.039 dbcsr_set 4138 14.9 0.004 0.004 0.038 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.035 0.035 0.037 dbcsr_zero 4236 15.8 0.034 0.035 0.034 0.035 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.033 0.033 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.032 0.033 copy_fm_to_dbcsr_bc 176 12.2 0.016 0.017 0.031 0.032 merge_index 4695 15.8 0.030 0.032 0.030 0.032 rs_pw_transfer_PW2RS_20 116 14.3 0.020 0.021 0.031 0.031 create_qs_kind_set 1 2.0 0.000 0.000 0.031 0.031 read_qs_kind 2 3.0 0.015 0.016 0.031 0.031 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.026 0.030 dbcsr_make_dists_dense 1859 13.7 0.022 0.023 0.027 0.028 dbcsr_make_index_list 4300 14.4 0.027 0.027 0.027 0.027 mp_isend_dv 8578 16.1 0.021 0.026 0.021 0.026 build_neighbor_lists_sab_orb 11 7.9 0.025 0.025 0.025 0.025 dbcsr_work_destroy_all 9287 15.6 0.016 0.016 0.023 0.024 dbcsr_work_create 9287 14.6 0.017 0.017 0.023 0.023 mp_sum_dv 6489 15.2 0.022 0.023 0.022 0.023 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 dbcsr_matrix_vector_mult_local 1666 15.0 0.017 0.018 0.021 0.022 copy_dbcsr_to_fm_bc 153 12.3 0.020 0.021 0.021 0.021 pw_grid_assign 4 8.0 0.020 0.021 0.021 0.021 dbcsr_switch_data_area 13404 16.2 0.011 0.012 0.020 0.021 arnoldi_init 116 13.4 0.002 0.002 0.018 0.021 sort_shells 4 9.0 0.019 0.020 0.019 0.020 dbcsr_redistribute 139 14.6 0.009 0.009 0.018 0.020 multiply_cannon_metrocomm2 2150 14.4 0.008 0.008 0.018 0.019 tree_to_linear_d 925 14.8 0.017 0.018 0.017 0.018 parser_read_line 2733 4.0 0.001 0.001 0.016 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 parser_read_line_low 5 5.0 0.004 0.010 0.015 0.016 mp_bcast_b 1781 13.7 0.011 0.016 0.011 0.016 multiply_cannon_metrocomm4 2150 14.4 0.006 0.007 0.015 0.016 mp_isendrecv_dv 2850 13.9 0.012 0.015 0.012 0.015 pw_scale 116 10.3 0.014 0.014 0.014 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.011 0.014 mp_isend_iv 12856 16.0 0.012 0.014 0.012 0.014 dbcsr_iterator_seek 31025 16.8 0.013 0.014 0.013 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.012 0.013 mp_allocate_d 16651 17.2 0.013 0.013 0.013 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.013 0.013 cp_fm_create 225 11.7 0.012 0.013 0.012 0.013 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.013 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.013 compute_evals 116 13.4 0.013 0.013 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.012 0.010 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.012 0.012 mp_sum_b 3751 13.7 0.011 0.012 0.011 0.012 create_fast_row_vec_access_d 1666 16.0 0.008 0.008 0.011 0.011 mp_irecv_iv 12856 16.0 0.007 0.011 0.007 0.011 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.011 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.011 dbcsr_mm_multrec_finalize 2150 15.4 0.010 0.010 0.011 0.011 mp_bcast_i 105 3.0 0.008 0.011 0.008 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 external_control 115 7.1 0.000 0.001 0.007 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.010 0.010 mp_deallocate_d 16651 17.2 0.010 0.010 0.010 0.010 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.010 0.010 mp_deallocate_i 22154 16.7 0.009 0.010 0.009 0.010 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 mp_alltoall_i11v 1557 13.9 0.007 0.009 0.007 0.009 mp_allocate_i 22154 16.9 0.009 0.009 0.009 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.007 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.007 0.008 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.006 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.006 0.007 0.006 0.007 mp_bcast_dv 1666 16.0 0.004 0.007 0.004 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.006 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 transpose_index_local 933 14.3 0.003 0.003 0.006 0.006 pw_grid_remap 4 8.0 0.004 0.004 0.005 0.006 cp_fm_init_random 1 8.0 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.004 0.006 0.004 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.005 mp_irecv_dv 8836 16.1 0.004 0.005 0.004 0.005 mp_cart_create 158 13.2 0.004 0.005 0.004 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.004 0.005 mp_sum_iv 262 11.4 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.002 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 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 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 mp_environ_l 1603 14.2 0.003 0.004 0.003 0.004 mp_bcast_av 540 1.0 0.002 0.002 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 get_fft_scratch 1172 15.6 0.003 0.003 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 0.001 0.003 0.001 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 qs_scf_print_scf_summary 11 7.9 0.001 0.003 0.001 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.003 mp_maxloc_dv 1081 1.0 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 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 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.001 0.001 mp_bcast_iv 33 3.7 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 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_max_i 398 1.6 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_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 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 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 update_input 1 5.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 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 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.000 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 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 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 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 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 rs_grid_create_descriptor 4 6.0 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 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 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 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 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 initialize_velocities 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 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 mp_max_rv 1 2.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 mp_min_rv 1 2.0 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 2.9 0.000 0.000 0.000 0.000 topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 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: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.014 90.989 90.989 qs_mol_dyn_low 1 2.0 0.004 0.004 90.696 90.698 qs_forces 11 3.9 0.001 0.001 90.644 90.644 qs_energies 11 4.9 0.001 0.001 82.381 82.382 scf_env_do_scf 11 5.9 0.001 0.001 73.450 73.450 scf_env_do_scf_inner_loop 105 6.5 0.009 0.012 68.103 68.103 velocity_verlet 10 3.0 0.001 0.001 54.734 54.754 qs_rho_update_rho 116 7.6 0.001 0.001 41.102 41.103 calculate_rho_elec 116 8.6 36.084 36.527 41.102 41.102 rebuild_ks_matrix 116 8.3 0.001 0.001 31.871 31.871 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 31.870 31.871 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.258 28.260 sum_up_and_integrate 116 10.3 0.094 0.094 25.840 26.138 integrate_v_rspace_low 116 11.3 22.950 23.248 25.746 26.044 pw_transfer 1403 11.6 0.094 0.096 7.127 7.129 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.914 6.919 dbcsr_multiply_generic 2150 12.4 0.101 0.102 6.555 6.850 fft_wrap_pw1pw2_140 475 13.2 0.406 0.406 6.146 6.163 qs_scf_new_mos 105 7.5 0.001 0.001 5.624 5.624 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.623 5.623 density_rs2pw 116 9.6 0.008 0.008 4.933 5.378 init_scf_loop 11 6.9 0.000 0.000 5.312 5.312 ot_scf_mini 105 9.5 0.002 0.002 5.094 5.094 fft3d_ps 1171 14.6 3.171 3.185 4.900 4.913 init_scf_run 11 5.9 0.000 0.001 4.634 4.634 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.634 4.634 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.400 4.407 wfi_extrapolate 11 7.9 0.001 0.001 4.166 4.166 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.101 4.101 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.834 3.834 ot_mini 105 10.5 0.001 0.001 3.017 3.017 make_m2s 4300 13.4 0.056 0.056 2.781 2.792 potential_pw2rs 116 12.3 0.019 0.019 2.751 2.751 rs_pw_transfer 950 11.9 0.014 0.014 2.292 2.736 multiply_cannon 2150 13.4 0.218 0.219 2.520 2.523 build_core_ppl_forces 11 5.9 2.236 2.246 2.236 2.246 prepare_preconditioner 11 7.9 0.000 0.000 2.170 2.173 make_preconditioner 11 8.9 0.000 0.000 2.170 2.173 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.100 2.102 multiply_cannon_multrec 4300 14.4 1.986 1.994 1.996 2.004 qs_ot_get_derivative 105 11.5 0.001 0.001 1.947 1.948 make_images 4300 14.4 0.463 0.467 1.878 1.881 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.825 1.834 qs_vxc_create 116 10.3 0.002 0.002 1.792 1.794 xc_vxc_pw_create 116 11.3 0.358 0.358 1.790 1.792 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.744 1.788 rs_pw_transfer_RS2PW_140 127 11.5 0.606 0.618 1.255 1.709 mp_waitall_1 61150 16.7 1.191 1.627 1.191 1.627 qs_create_task_list 11 7.9 0.000 0.000 1.496 1.502 generate_qs_task_list 11 8.9 1.372 1.378 1.496 1.502 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.403 1.416 xc_functional_eval 116 13.3 1.365 1.377 1.365 1.377 mp_alltoall_z22v 1171 16.6 1.255 1.277 1.255 1.277 build_core_ppl 11 7.9 1.202 1.202 1.202 1.202 pw_poisson_solve 116 10.3 0.407 0.408 1.169 1.169 dbcsr_complete_redistribute 329 12.2 0.779 0.782 1.102 1.145 build_kinetic_matrix_low 22 6.9 1.062 1.072 1.102 1.110 build_overlap_matrix_low 22 6.9 1.050 1.059 1.088 1.098 ot_diis_step 105 11.5 0.004 0.005 1.067 1.067 x_to_yz 580 16.1 0.250 0.255 0.895 0.915 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.905 0.907 apply_single 116 13.6 0.000 0.000 0.904 0.906 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.879 0.885 hybrid_alltoall_any 4453 16.3 0.569 0.576 0.863 0.864 qs_ot_get_p 116 10.4 0.001 0.001 0.840 0.842 dbcsr_make_dense_low 7309 15.5 0.043 0.043 0.819 0.828 yz_to_x 591 15.1 0.208 0.209 0.820 0.826 pw_scatter_p 580 15.2 0.780 0.786 0.780 0.786 pw_gather_p 591 14.1 0.762 0.773 0.762 0.773 make_dense_data 7309 16.5 0.627 0.655 0.754 0.764 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.745 0.755 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.705 0.705 make_images_data 4300 15.4 0.043 0.043 0.696 0.697 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.638 0.682 rs_pw_transfer_PW2RS_140 127 13.9 0.475 0.476 0.664 0.665 mp_sum_l 10230 13.5 0.358 0.658 0.358 0.658 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.651 0.654 pw_integral_ab 116 11.3 0.610 0.610 0.618 0.619 calculate_dm_sparse 116 9.5 0.001 0.001 0.611 0.611 fft_wrap_pw1pw2_50 232 14.0 0.041 0.041 0.588 0.599 build_core_ppnl_forces 11 5.9 0.582 0.585 0.582 0.585 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.576 0.576 cp_fm_cholesky_invert 11 10.9 0.556 0.556 0.556 0.556 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.506 0.507 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.420 0.466 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.408 0.408 dbcsr_finalize 5303 13.6 0.056 0.056 0.387 0.388 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.381 0.382 qs_ot_p2m_diag 50 11.0 0.027 0.027 0.354 0.355 dbcsr_dot_sd 1166 11.9 0.336 0.337 0.355 0.355 dbcsr_create_new 30356 14.9 0.186 0.186 0.331 0.332 dbcsr_desymmetrize_deep 153 12.3 0.045 0.046 0.314 0.317 calculate_rho_core 11 7.9 0.068 0.068 0.307 0.308 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.305 0.307 cp_fm_cholesky_decompose 22 10.9 0.299 0.300 0.299 0.300 pw_copy 928 12.7 0.290 0.292 0.290 0.292 cp_fm_upper_to_full 72 14.2 0.242 0.288 0.242 0.288 dbcsr_merge_all 4695 14.8 0.111 0.112 0.279 0.280 dbcsr_merge_single_wm 836 14.5 0.019 0.020 0.269 0.269 qs_init_subsys 1 2.0 0.001 0.001 0.243 0.243 qs_env_setup 1 3.0 0.000 0.000 0.237 0.238 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.237 0.238 pw_env_rebuild 1 5.0 0.000 0.000 0.237 0.238 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.220 0.221 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.221 0.221 calculate_ptrace_kp 232 9.3 0.001 0.001 0.219 0.221 pw_grid_setup 4 6.0 0.000 0.000 0.212 0.212 pw_grid_setup_internal 4 7.0 0.002 0.002 0.212 0.212 dbcsr_copy 1998 11.9 0.062 0.062 0.211 0.211 dbcsr_make_dense 1732 13.9 0.008 0.008 0.195 0.196 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.184 0.185 dbcsr_sort_data 836 15.5 0.179 0.180 0.179 0.180 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.178 0.179 cp_fm_diag_elpa_base 50 14.0 0.167 0.168 0.178 0.178 mp_alltoall_d11v 1863 14.0 0.157 0.174 0.157 0.174 make_basis_sm 11 9.8 0.000 0.000 0.171 0.171 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.165 0.167 make_images_pack 4300 15.4 0.153 0.154 0.164 0.165 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.163 0.163 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.163 0.163 rs_pw_transfer_RS2PW_50 116 11.6 0.114 0.114 0.155 0.163 arnoldi_extremal 116 11.4 0.001 0.001 0.162 0.163 arnoldi_normal_ev 116 12.4 0.002 0.002 0.161 0.161 dbcsr_iterator_stop 32884 15.9 0.111 0.150 0.118 0.158 dbcsr_make_undense 1732 13.9 0.116 0.118 0.157 0.158 pw_axpy 580 10.6 0.155 0.157 0.155 0.157 pw_grid_sort 4 8.0 0.116 0.118 0.156 0.157 reorthogonalize_vectors 10 9.0 0.000 0.000 0.155 0.155 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.096 0.097 0.152 0.152 dbcsr_add_d 1679 12.8 0.002 0.002 0.146 0.148 dbcsr_add_anytype 1679 13.8 0.050 0.051 0.144 0.146 mp_sum_d 4054 12.0 0.113 0.143 0.113 0.143 dbcsr_sort_indices 12734 16.5 0.142 0.142 0.142 0.142 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.136 0.138 ot_scf_init 11 7.9 0.001 0.001 0.131 0.134 dbcsr_copy_into_existing 22 7.9 0.130 0.131 0.131 0.131 distribute_tasks 11 9.9 0.123 0.123 0.123 0.123 rs_pw_transfer_PW2RS_50 116 14.3 0.092 0.093 0.119 0.120 build_core_ppnl 11 7.9 0.117 0.118 0.117 0.118 build_subspace 116 13.4 0.007 0.007 0.116 0.116 dbcsr_make_index_exist 30356 15.9 0.107 0.107 0.114 0.114 dbcsr_data_release 165780 16.1 0.088 0.089 0.100 0.102 mp_alltoall_i22 621 13.8 0.063 0.102 0.063 0.102 dbcsr_destroy 29341 14.1 0.047 0.048 0.101 0.102 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.100 0.101 cp_gemm 81 9.0 0.000 0.000 0.100 0.100 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.100 0.100 cp_fm_gemm 81 11.0 0.099 0.100 0.099 0.100 dbcsr_iterator_start 32884 15.9 0.085 0.085 0.099 0.100 dbcsr_data_copy_aa2 1313 15.0 0.097 0.099 0.097 0.099 quick_finalize 5906 16.6 0.049 0.050 0.096 0.096 integrate_v_core_rspace 11 7.9 0.034 0.034 0.093 0.093 setup_buffer_matrices 4300 14.4 0.015 0.015 0.091 0.091 dbcsr_make_untransposed_blocks 2581 13.3 0.080 0.081 0.089 0.090 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.086 build_neighbor_lists_sab_all 11 7.9 0.082 0.083 0.082 0.083 rs_grid_zero 475 9.6 0.078 0.079 0.078 0.079 dbcsr_reserve_blocks 728 14.3 0.066 0.067 0.076 0.076 dbcsr_data_new 96387 15.6 0.059 0.059 0.073 0.074 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.072 0.073 setup_rec_index_2d 4300 14.4 0.065 0.066 0.065 0.066 dbcsr_new_transposed 933 13.3 0.014 0.014 0.059 0.060 make_images_sizes 4300 15.4 0.005 0.005 0.055 0.055 dbcsr_add_wm_from_matrix 431 12.9 0.019 0.020 0.054 0.054 build_neighbor_lists_sab_orb 11 7.9 0.050 0.051 0.050 0.051 calculate_ecore_overlap 22 5.9 0.001 0.001 0.036 0.051 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.049 0.050 mp_alltoall_i44 4300 16.4 0.050 0.050 0.050 0.050 dbcsr_make_index_list 6450 14.4 0.047 0.048 0.047 0.048 pw_zero 116 10.6 0.046 0.048 0.046 0.048 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.046 0.047 mp_allgather_i34 2150 14.4 0.038 0.047 0.038 0.047 dbcsr_work_destroy_all 11437 15.7 0.027 0.027 0.046 0.047 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.021 0.046 0.046 md_write_output 11 3.9 0.019 0.038 0.023 0.044 md_output 10 3.0 0.000 0.000 0.023 0.043 pw_grid_assign 4 8.0 0.042 0.042 0.042 0.043 mp_sum_dm 460 4.9 0.022 0.042 0.022 0.042 dbcsr_set 4138 14.9 0.004 0.004 0.041 0.041 update_particle_set 20 4.0 0.000 0.000 0.020 0.039 sort_shells 4 9.0 0.039 0.039 0.039 0.039 tree_to_linear_d 925 14.8 0.039 0.039 0.039 0.039 dbcsr_work_create 11437 14.8 0.027 0.027 0.038 0.038 dbcsr_zero 4236 15.8 0.037 0.037 0.037 0.037 rs_pw_transfer_RS2PW_20 116 11.6 0.027 0.027 0.035 0.036 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.034 0.034 dbcsr_fill_wm_from_matrix 431 13.9 0.030 0.031 0.032 0.032 copy_dbcsr_to_fm_bc 153 12.3 0.031 0.031 0.031 0.031 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.023 0.030 0.030 create_qs_kind_set 1 2.0 0.000 0.000 0.029 0.030 read_qs_kind 2 3.0 0.015 0.016 0.029 0.030 dbcsr_make_dists_dense 1859 13.7 0.023 0.023 0.029 0.029 dbcsr_matrix_vector_mult_local 1666 15.0 0.022 0.022 0.026 0.026 merge_index 4695 15.8 0.025 0.026 0.025 0.026 cp_fm_create 225 11.7 0.024 0.025 0.024 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.025 0.025 dbcsr_switch_data_area 16577 16.4 0.013 0.013 0.023 0.024 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.022 0.023 qs_rho_rebuild 11 8.9 0.000 0.000 0.022 0.023 compute_max_radius 1 6.0 0.022 0.023 0.022 0.023 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.022 0.022 dbcsr_redistribute 139 14.6 0.013 0.013 0.022 0.022 arnoldi_init 116 13.4 0.002 0.002 0.016 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 multiply_cannon_metrocomm1 4300 14.4 0.008 0.008 0.016 0.016 mp_allocate_d 23228 17.3 0.016 0.016 0.016 0.016 mp_alltoall_i11v 1557 13.9 0.011 0.016 0.011 0.016 pw_scale 116 10.3 0.015 0.016 0.015 0.016 mp_irecv_iv 11758 16.2 0.015 0.015 0.015 0.015 mp_sum_dv 6489 15.2 0.014 0.015 0.014 0.015 dbcsr_iterator_seek 32884 16.9 0.014 0.015 0.014 0.015 multiply_cannon_metrocomm2 2150 14.4 0.008 0.008 0.014 0.014 parser_read_line 2733 4.0 0.001 0.001 0.014 0.014 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 dbcsr_scale_by_vector_anytype 205 11.2 0.013 0.013 0.013 0.014 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.013 0.013 mp_deallocate_d 23228 17.1 0.013 0.013 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 parser_read_line_low 5 5.0 0.006 0.010 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 compute_evals 116 13.4 0.013 0.013 0.013 0.013 mp_deallocate_i 33173 16.7 0.013 0.013 0.013 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.012 0.012 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 pw_grid_remap 4 8.0 0.008 0.009 0.011 0.012 mp_allocate_i 33173 16.9 0.012 0.012 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.007 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 mp_isend_iv 11758 16.2 0.010 0.010 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.009 0.009 0.010 0.010 mp_bcast_i 105 3.0 0.004 0.009 0.004 0.009 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.009 dbcsr_make_index_local_row 6450 14.4 0.009 0.009 0.009 0.009 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.008 0.008 transpose_index_local 933 14.3 0.003 0.003 0.008 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.008 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.008 0.008 0.008 0.008 mp_bcast_b 1781 13.7 0.004 0.007 0.004 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.006 0.007 0.006 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 mp_isendrecv_dv 950 13.9 0.007 0.007 0.007 0.007 mp_isend_dv 3202 15.9 0.007 0.007 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.006 0.006 0.006 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 external_control 115 7.1 0.000 0.001 0.004 0.006 write_trajectory 44 4.9 0.001 0.001 0.003 0.006 get_fft_scratch 1172 15.6 0.004 0.006 0.004 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 pw_poisson_rebuild 116 11.3 0.005 0.006 0.005 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 wfs_update 11 5.9 0.000 0.000 0.005 0.005 write_particle_coordinates 11 5.9 0.002 0.005 0.002 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_sum_iv 262 11.4 0.004 0.004 0.004 0.004 mp_cart_create 158 13.2 0.004 0.004 0.004 0.004 mp_environ_l 1603 14.2 0.004 0.004 0.004 0.004 mp_rank_compare 1171 15.6 0.004 0.004 0.004 0.004 mp_sum_im3 4 9.0 0.002 0.004 0.002 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_bcast_am 5 7.0 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_bcast_av 541 1.0 0.001 0.001 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 fft3d_s 1 2.0 0.000 0.000 0.001 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 mp_irecv_dv 3202 15.9 0.002 0.003 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 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 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 cp_fm_scale_and_add 24 9.0 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 mp_maxloc_dv 1083 1.0 0.002 0.002 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 29 3.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 472 13.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_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 multiply_cannon_metrocomm3 4300 14.4 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 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_max_i 394 1.6 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 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 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 mp_sync 4 7.0 0.000 0.001 0.000 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 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 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 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_energies *** 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 _properties 11 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 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 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 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 initialize_velocities 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 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 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_max_r 1 2.0 0.000 0.000 0.000 0.000 mp_sum_rv 1 2.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 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: -550.50556087855784 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.019 95.863 95.863 qs_mol_dyn_low 1 2.0 0.004 0.004 95.360 95.360 qs_forces 11 3.9 0.001 0.001 95.307 95.307 qs_energies 11 4.9 0.001 0.001 86.194 86.194 scf_env_do_scf 11 5.9 0.001 0.001 74.918 74.918 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 67.714 67.714 velocity_verlet 10 3.0 0.001 0.001 59.002 59.002 qs_rho_update_rho 116 7.6 0.001 0.001 39.921 39.921 calculate_rho_elec 116 8.6 36.555 36.555 39.920 39.920 rebuild_ks_matrix 116 8.3 0.001 0.001 31.864 31.864 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 31.863 31.863 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.470 28.470 sum_up_and_integrate 116 10.3 0.190 0.190 24.961 24.961 integrate_v_rspace_low 116 11.3 22.732 22.732 24.771 24.771 init_scf_loop 11 6.9 0.000 0.000 7.138 7.138 dbcsr_multiply_generic 2150 12.4 0.112 0.112 6.450 6.450 pw_transfer 1403 11.6 0.103 0.103 6.161 6.161 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.144 6.144 qs_scf_new_mos 105 7.5 0.001 0.001 6.135 6.135 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.134 6.134 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.927 5.927 ot_scf_mini 105 9.5 0.003 0.003 5.574 5.574 fft_wrap_pw1pw2_140 475 13.2 0.205 0.205 5.306 5.306 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.283 5.283 init_scf_run 11 5.9 0.001 0.001 4.815 4.815 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.815 4.815 wfi_extrapolate 11 7.9 0.001 0.001 4.331 4.331 prepare_preconditioner 11 7.9 0.000 0.000 3.922 3.922 make_preconditioner 11 8.9 0.000 0.000 3.922 3.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.828 3.828 fft3d_s 1172 14.6 3.775 3.775 3.779 3.779 ot_mini 105 10.5 0.001 0.001 3.391 3.391 density_rs2pw 116 9.6 0.007 0.007 3.328 3.328 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.325 3.325 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.267 3.267 qs_create_task_list 11 7.9 0.000 0.000 2.946 2.946 generate_qs_task_list 11 8.9 2.684 2.684 2.946 2.946 make_m2s 4300 13.4 0.052 0.052 2.740 2.740 build_core_ppl_forces 11 5.9 2.626 2.626 2.626 2.626 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.559 2.559 multiply_cannon 2150 13.4 0.211 0.211 2.545 2.545 qs_vxc_create 116 10.3 0.002 0.002 2.231 2.231 xc_vxc_pw_create 116 11.3 0.712 0.712 2.229 2.229 pw_poisson_solve 116 10.3 0.818 0.818 2.185 2.185 multiply_cannon_multrec 2150 14.4 2.088 2.088 2.101 2.101 qs_ot_get_derivative 105 11.5 0.001 0.001 2.051 2.051 potential_pw2rs 116 12.3 0.033 0.033 1.975 1.975 dbcsr_complete_redistribute 329 12.2 1.467 1.467 1.914 1.914 make_images 4300 14.4 0.592 0.592 1.681 1.681 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.645 1.645 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.516 1.516 xc_functional_eval 116 13.3 1.470 1.470 1.470 1.470 build_core_ppl 11 7.9 1.406 1.406 1.406 1.406 ot_diis_step 105 11.5 0.005 0.005 1.337 1.337 build_overlap_matrix_low 22 6.9 1.225 1.225 1.304 1.304 build_kinetic_matrix_low 22 6.9 1.224 1.224 1.300 1.300 pw_scatter_s 580 15.2 1.231 1.231 1.231 1.231 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.225 1.225 pw_integral_ab 116 11.3 1.212 1.212 1.212 1.212 dbcsr_make_dense_low 5450 15.5 0.048 0.048 1.081 1.081 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.049 1.049 apply_single 116 13.6 0.000 0.000 1.049 1.049 make_dense_data 5450 16.5 0.908 0.908 1.016 1.016 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.000 1.000 hybrid_alltoall_any 4453 16.3 0.875 0.875 0.966 0.966 cp_fm_cholesky_invert 11 10.9 0.919 0.919 0.919 0.919 qs_ot_get_p 116 10.4 0.001 0.001 0.915 0.915 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.904 0.904 cp_fm_cholesky_decompose 22 10.9 0.824 0.824 0.824 0.824 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.728 0.728 build_core_ppnl_forces 11 5.9 0.714 0.714 0.714 0.714 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.677 0.677 dbcsr_dot_sd 1166 11.9 0.671 0.671 0.675 0.675 pw_gather_s 591 14.1 0.671 0.671 0.671 0.671 calculate_dm_sparse 116 9.5 0.001 0.001 0.668 0.668 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.617 0.617 dbcsr_desymmetrize_deep 153 12.3 0.089 0.089 0.587 0.587 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.587 0.587 dbcsr_finalize 5303 13.6 0.064 0.064 0.580 0.580 make_images_data 4300 15.4 0.042 0.042 0.569 0.569 rs_pw_transfer 950 11.9 0.010 0.010 0.486 0.486 qs_init_subsys 1 2.0 0.001 0.001 0.454 0.454 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.452 0.452 fft_wrap_pw1pw2_50 232 14.0 0.021 0.021 0.451 0.451 qs_env_setup 1 3.0 0.000 0.000 0.447 0.447 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.447 0.447 pw_env_rebuild 1 5.0 0.000 0.000 0.447 0.447 dbcsr_merge_all 4695 14.8 0.151 0.151 0.433 0.433 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.433 0.433 calculate_ptrace_kp 232 9.3 0.001 0.001 0.432 0.432 pw_grid_setup 4 6.0 0.000 0.000 0.424 0.424 pw_grid_setup_internal 4 7.0 0.004 0.004 0.424 0.424 qs_ot_p2m_diag 50 11.0 0.052 0.052 0.416 0.416 dbcsr_copy 1998 11.9 0.073 0.073 0.373 0.373 cp_fm_upper_to_full 72 14.2 0.350 0.350 0.350 0.350 pw_grid_sort 4 8.0 0.270 0.270 0.344 0.344 pw_copy 928 12.7 0.323 0.323 0.323 0.323 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.317 0.317 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.202 0.202 0.310 0.310 dbcsr_create_new 24197 14.8 0.181 0.181 0.307 0.307 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.287 0.287 calculate_rho_core 11 7.9 0.129 0.129 0.280 0.280 dbcsr_copy_into_existing 22 7.9 0.279 0.279 0.279 0.279 dbcsr_make_dense 1732 13.9 0.008 0.008 0.278 0.278 dbcsr_sort_indices 10595 16.4 0.271 0.271 0.271 0.271 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.263 0.263 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.263 0.263 distribute_tasks 11 9.9 0.262 0.262 0.262 0.262 dbcsr_special_finalize 4300 15.4 0.011 0.011 0.262 0.262 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.259 0.259 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.258 0.258 quick_finalize 4592 16.4 0.052 0.052 0.258 0.258 mp_alltoall_d11v 1863 14.0 0.251 0.251 0.251 0.251 make_basis_sm 11 9.8 0.000 0.000 0.235 0.235 dbcsr_make_undense 1732 13.9 0.183 0.183 0.232 0.232 reorthogonalize_vectors 10 9.0 0.000 0.000 0.217 0.217 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.199 0.199 cp_fm_diag_elpa_base 50 14.0 0.186 0.186 0.198 0.198 rs_pw_transfer_RS2PW_140 127 11.5 0.195 0.195 0.195 0.195 rs_pw_transfer_PW2RS_140 127 13.9 0.189 0.189 0.189 0.189 dbcsr_add_d 1679 12.8 0.002 0.002 0.188 0.188 dbcsr_add_anytype 1679 13.8 0.057 0.057 0.186 0.186 cp_gemm 81 9.0 0.000 0.000 0.178 0.178 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.178 0.178 cp_fm_gemm 81 11.0 0.177 0.177 0.177 0.177 build_neighbor_lists_sab_all 11 7.9 0.176 0.176 0.176 0.176 pw_axpy 580 10.6 0.173 0.173 0.173 0.173 arnoldi_extremal 116 11.4 0.001 0.001 0.163 0.163 arnoldi_normal_ev 116 12.4 0.003 0.003 0.162 0.162 dbcsr_data_copy_aa2 1313 15.0 0.160 0.160 0.160 0.160 dbcsr_reserve_blocks 728 14.3 0.130 0.130 0.148 0.148 ot_scf_init 11 7.9 0.001 0.001 0.137 0.137 dbcsr_iterator_start 31025 15.8 0.115 0.115 0.130 0.130 fft_wrap_pw1pw2_20 232 14.0 0.006 0.006 0.127 0.127 make_images_pack 4300 15.4 0.113 0.113 0.127 0.127 build_core_ppnl 11 7.9 0.124 0.124 0.124 0.124 build_subspace 116 13.4 0.007 0.007 0.114 0.114 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.107 0.107 dbcsr_make_untransposed_blocks 2581 13.3 0.086 0.086 0.100 0.100 dbcsr_make_index_exist 24197 15.8 0.094 0.094 0.100 0.100 dbcsr_data_release 163492 15.9 0.089 0.089 0.099 0.099 calculate_first_density_matrix 1 7.0 0.000 0.000 0.097 0.097 build_neighbor_lists_sab_orb 11 7.9 0.095 0.095 0.095 0.095 dbcsr_iterator_stop 31025 15.8 0.087 0.087 0.095 0.095 tree_to_linear_d 925 14.8 0.090 0.090 0.090 0.090 dbcsr_destroy 23182 14.0 0.041 0.041 0.089 0.089 integrate_v_core_rspace 11 7.9 0.065 0.065 0.082 0.082 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.081 0.081 dbcsr_data_new 103140 15.3 0.069 0.069 0.081 0.081 dbcsr_new_transposed 933 13.3 0.017 0.017 0.079 0.079 pw_grid_assign 4 8.0 0.076 0.076 0.076 0.076 setup_buffer_matrices 4300 14.4 0.015 0.015 0.075 0.075 sort_shells 4 9.0 0.074 0.074 0.074 0.074 copy_fm_to_dbcsr_bc 176 12.2 0.025 0.025 0.070 0.070 dbcsr_work_destroy_all 9287 15.6 0.044 0.044 0.070 0.070 setup_rec_index_2d 4300 14.4 0.067 0.067 0.067 0.067 dbcsr_work_create 9287 14.6 0.047 0.047 0.066 0.066 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.064 0.064 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.058 0.058 cp_fm_create 225 11.7 0.056 0.056 0.056 0.056 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.055 0.055 copy_dbcsr_to_fm_bc 153 12.3 0.047 0.047 0.048 0.048 dbcsr_set 4138 14.9 0.004 0.004 0.047 0.047 dbcsr_make_index_list 4300 14.4 0.047 0.047 0.047 0.047 pw_zero 116 10.6 0.045 0.045 0.045 0.045 dbcsr_zero 4236 15.8 0.044 0.044 0.044 0.044 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.043 0.043 md_write_output 11 3.9 0.038 0.038 0.042 0.042 md_output 10 3.0 0.000 0.000 0.041 0.041 rs_grid_zero 475 9.6 0.040 0.040 0.040 0.040 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.040 0.040 qs_rho_rebuild 11 8.9 0.000 0.000 0.040 0.040 rs_pw_transfer_RS2PW_50 116 11.6 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.032 0.032 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 dbcsr_redistribute 139 14.6 0.024 0.024 0.032 0.032 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.032 0.032 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.029 0.029 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 create_qs_kind_set 1 2.0 0.000 0.000 0.027 0.027 read_qs_kind 2 3.0 0.016 0.016 0.027 0.027 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.026 0.026 mp_irecv_iv 8556 16.4 0.026 0.026 0.026 0.026 merge_index 4695 15.8 0.023 0.023 0.023 0.023 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 compute_max_radius 1 6.0 0.022 0.022 0.022 0.022 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.022 0.022 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.021 0.021 mp_waitall_1 51600 16.9 0.019 0.019 0.019 0.019 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.017 0.017 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 arnoldi_init 116 13.4 0.002 0.002 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.013 0.013 compute_evals 116 13.4 0.013 0.013 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.012 0.012 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 mp_allocate_d 16640 17.2 0.011 0.011 0.011 0.011 cp_fm_triangular_multiply 11 10.8 0.011 0.011 0.011 0.011 parser_read_line 2733 4.0 0.001 0.001 0.011 0.011 mp_deallocate_d 16640 17.2 0.011 0.011 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 mp_deallocate_i 24024 16.6 0.011 0.011 0.011 0.011 parser_read_line_low 5 5.0 0.010 0.010 0.010 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.009 0.009 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 dbcsr_scale_d 222 13.5 0.000 0.000 0.009 0.009 mp_sum_l 10222 13.5 0.009 0.009 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 mp_allocate_i 24024 16.8 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 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 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 mp_sum_d 3589 12.1 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 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 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 mp_alltoall_i11v 1557 13.9 0.004 0.004 0.004 0.004 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 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_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 write_particle_coordinates 11 5.9 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_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 write_restart 10 4.0 0.002 0.002 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 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_cart_create 158 13.2 0.002 0.002 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 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 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 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 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 calculate_ecore_overlap 22 5.9 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 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 mp_comm_free 468 13.1 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 mp_bcast_av 522 1.0 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 external_control 115 7.1 0.001 0.001 0.001 0.001 mp_bcast_b 1781 13.7 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 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 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 mp_environ_l 453 9.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 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 multiply_cannon_metrocomm3 2150 14.4 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.000 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1047 1.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 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 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 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 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_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 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_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 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 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 update_particle_set 20 4.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 mp_max_i 384 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: -550.50556087855671 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.020 97.577 97.577 qs_mol_dyn_low 1 2.0 0.005 0.005 97.066 97.066 qs_forces 11 3.9 0.001 0.001 97.012 97.012 qs_energies 11 4.9 0.001 0.001 87.813 87.813 scf_env_do_scf 11 5.9 0.001 0.001 76.386 76.386 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 71.133 71.133 velocity_verlet 10 3.0 0.001 0.001 58.793 58.793 qs_rho_update_rho 116 7.6 0.001 0.001 39.789 39.789 calculate_rho_elec 116 8.6 36.439 36.439 39.788 39.788 rebuild_ks_matrix 116 8.3 0.001 0.001 32.736 32.736 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 32.736 32.736 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.267 29.267 sum_up_and_integrate 116 10.3 0.190 0.190 24.893 24.893 integrate_v_rspace_low 116 11.3 22.663 22.663 24.702 24.702 dbcsr_multiply_generic 2150 12.4 0.111 0.111 10.832 10.832 qs_scf_new_mos 105 7.5 0.001 0.001 8.947 8.947 qs_scf_loop_do_ot 105 8.5 0.001 0.001 8.946 8.946 ot_scf_mini 105 9.5 0.003 0.003 8.244 8.244 make_m2s 4300 13.4 0.059 0.059 7.124 7.124 pw_transfer 1403 11.6 0.101 0.101 6.137 6.137 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.136 6.136 make_images 4300 14.4 0.584 0.584 5.954 5.954 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.912 5.912 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.294 5.294 fft_wrap_pw1pw2_140 475 13.2 0.196 0.196 5.289 5.289 init_scf_loop 11 6.9 0.000 0.000 5.200 5.200 init_scf_run 11 5.9 0.001 0.001 5.027 5.027 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.027 5.027 ot_mini 105 10.5 0.001 0.001 4.977 4.977 hybrid_alltoall_any 4453 16.3 4.659 4.659 4.953 4.953 make_images_data 4300 15.4 0.073 0.073 4.865 4.865 wfi_extrapolate 11 7.9 0.001 0.001 4.389 4.389 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.902 3.902 fft3d_s 1172 14.6 3.750 3.750 3.754 3.754 density_rs2pw 116 9.6 0.007 0.007 3.312 3.312 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.266 3.266 qs_create_task_list 11 7.9 0.000 0.000 2.948 2.948 generate_qs_task_list 11 8.9 2.685 2.685 2.947 2.947 qs_ot_get_derivative 105 11.5 0.001 0.001 2.717 2.717 build_core_ppl_forces 11 5.9 2.599 2.599 2.599 2.599 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.562 2.562 multiply_cannon 2150 13.4 0.217 0.217 2.540 2.540 ot_diis_step 105 11.5 0.005 0.005 2.257 2.257 qs_vxc_create 116 10.3 0.002 0.002 2.240 2.240 xc_vxc_pw_create 116 11.3 0.713 0.713 2.238 2.238 pw_poisson_solve 116 10.3 0.814 0.814 2.178 2.178 multiply_cannon_multrec 2150 14.4 2.085 2.085 2.097 2.097 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 2.070 2.070 apply_single 116 13.6 0.000 0.000 2.070 2.070 potential_pw2rs 116 12.3 0.033 0.033 1.974 1.974 prepare_preconditioner 11 7.9 0.000 0.000 1.832 1.832 make_preconditioner 11 8.9 0.000 0.000 1.832 1.832 dbcsr_complete_redistribute 329 12.2 1.286 1.286 1.605 1.605 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.524 1.524 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.502 1.502 xc_functional_eval 116 13.3 1.480 1.480 1.480 1.480 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.473 1.473 build_core_ppl 11 7.9 1.396 1.396 1.396 1.396 build_kinetic_matrix_low 22 6.9 1.247 1.247 1.326 1.326 build_overlap_matrix_low 22 6.9 1.242 1.242 1.320 1.320 pw_scatter_s 580 15.2 1.241 1.241 1.241 1.241 pw_integral_ab 116 11.3 1.215 1.215 1.215 1.215 dbcsr_make_dense_low 5450 15.5 0.052 0.052 1.171 1.171 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.164 1.164 make_dense_data 5450 16.5 0.975 0.975 1.102 1.102 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.026 1.026 dbcsr_make_images_dense 3718 14.7 0.023 0.023 1.003 1.003 qs_ot_get_p 116 10.4 0.001 0.001 0.995 0.995 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.935 0.935 calculate_dm_sparse 116 9.5 0.001 0.001 0.820 0.820 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.788 0.788 build_core_ppnl_forces 11 5.9 0.718 0.718 0.718 0.718 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.711 0.711 pw_gather_s 591 14.1 0.680 0.680 0.680 0.680 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.680 0.680 dbcsr_dot_sd 1166 11.9 0.672 0.672 0.674 0.674 dbcsr_finalize 5303 13.6 0.064 0.064 0.607 0.607 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.594 0.594 rs_pw_transfer 950 11.9 0.011 0.011 0.485 0.485 dbcsr_merge_all 4695 14.8 0.156 0.156 0.464 0.464 qs_init_subsys 1 2.0 0.001 0.001 0.461 0.461 qs_env_setup 1 3.0 0.000 0.000 0.453 0.453 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.453 0.453 pw_env_rebuild 1 5.0 0.000 0.000 0.453 0.453 fft_wrap_pw1pw2_50 232 14.0 0.021 0.021 0.450 0.450 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.431 0.431 pw_grid_setup 4 6.0 0.000 0.000 0.430 0.430 pw_grid_setup_internal 4 7.0 0.005 0.005 0.430 0.430 calculate_ptrace_kp 232 9.3 0.001 0.001 0.430 0.430 dbcsr_copy 1998 11.9 0.071 0.071 0.385 0.385 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.378 0.378 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.351 0.351 pw_grid_sort 4 8.0 0.273 0.273 0.348 0.348 make_basis_sm 11 9.8 0.000 0.000 0.318 0.318 mp_alltoall_d11v 4921 17.0 0.317 0.317 0.317 0.317 pw_copy 928 12.7 0.310 0.310 0.310 0.310 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.307 0.307 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.193 0.193 0.303 0.303 dbcsr_create_new 24197 14.8 0.180 0.180 0.303 0.303 dbcsr_desymmetrize_deep 153 12.3 0.091 0.091 0.299 0.299 dbcsr_copy_into_existing 22 7.9 0.293 0.293 0.293 0.293 calculate_rho_core 11 7.9 0.129 0.129 0.279 0.279 dbcsr_sort_indices 10595 16.4 0.272 0.272 0.272 0.272 dbcsr_special_finalize 4300 15.4 0.012 0.012 0.270 0.270 dbcsr_make_dense 1732 13.9 0.008 0.008 0.269 0.269 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.266 0.266 distribute_tasks 11 9.9 0.263 0.263 0.263 0.263 quick_finalize 4592 16.4 0.053 0.053 0.261 0.261 calculate_first_density_matrix 1 7.0 0.000 0.000 0.259 0.259 reorthogonalize_vectors 10 9.0 0.000 0.000 0.249 0.249 dbcsr_make_undense 1732 13.9 0.188 0.188 0.238 0.238 ot_scf_init 11 7.9 0.001 0.001 0.219 0.219 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.214 0.214 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.211 0.211 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.211 0.211 rs_pw_transfer_RS2PW_140 127 11.5 0.194 0.194 0.194 0.194 rs_pw_transfer_PW2RS_140 127 13.9 0.190 0.190 0.190 0.190 dbcsr_add_d 1679 12.8 0.002 0.002 0.186 0.186 dbcsr_add_anytype 1679 13.8 0.057 0.057 0.184 0.184 dbcsr_data_copy_aa2 1313 15.0 0.168 0.168 0.168 0.168 build_neighbor_lists_sab_all 11 7.9 0.168 0.168 0.168 0.168 pw_axpy 580 10.6 0.167 0.167 0.167 0.167 arnoldi_extremal 116 11.4 0.001 0.001 0.159 0.159 cp_fm_syevd 50 13.0 0.157 0.157 0.158 0.158 arnoldi_normal_ev 116 12.4 0.003 0.003 0.158 0.158 cp_fm_cholesky_invert 11 10.9 0.155 0.155 0.155 0.155 dbcsr_reserve_blocks 728 14.3 0.130 0.130 0.147 0.147 dbcsr_iterator_start 31025 15.8 0.121 0.121 0.135 0.135 copy_fm_to_dbcsr_bc 176 12.2 0.093 0.093 0.133 0.133 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.130 0.130 build_core_ppnl 11 7.9 0.125 0.125 0.125 0.125 make_images_pack 4300 15.4 0.109 0.109 0.122 0.122 copy_dbcsr_to_fm_bc 153 12.3 0.119 0.119 0.120 0.120 dbcsr_data_release 163492 15.9 0.088 0.088 0.111 0.111 build_subspace 116 13.4 0.007 0.007 0.111 0.111 tree_to_linear_d 925 14.8 0.110 0.110 0.110 0.110 dbcsr_iterator_stop 31025 15.8 0.101 0.101 0.108 0.108 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.105 0.105 dbcsr_make_index_exist 24197 15.8 0.095 0.095 0.099 0.099 dbcsr_destroy 23182 14.0 0.040 0.040 0.098 0.098 dbcsr_make_untransposed_blocks 2581 13.3 0.085 0.085 0.098 0.098 build_neighbor_lists_sab_orb 11 7.9 0.095 0.095 0.095 0.095 cp_fm_cholesky_decompose 22 10.9 0.092 0.092 0.092 0.092 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.085 0.085 integrate_v_core_rspace 11 7.9 0.063 0.063 0.080 0.080 pw_grid_assign 4 8.0 0.078 0.078 0.078 0.078 dbcsr_data_new 103140 15.3 0.068 0.068 0.077 0.077 sort_shells 4 9.0 0.075 0.075 0.075 0.075 dbcsr_new_transposed 933 13.3 0.017 0.017 0.074 0.074 setup_buffer_matrices 4300 14.4 0.015 0.015 0.073 0.073 dbcsr_work_destroy_all 9287 15.6 0.045 0.045 0.069 0.069 setup_rec_index_2d 4300 14.4 0.068 0.068 0.068 0.068 dbcsr_work_create 9287 14.6 0.046 0.046 0.065 0.065 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.061 0.061 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.060 0.060 cp_fm_create 225 11.7 0.056 0.056 0.056 0.056 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.055 0.055 dbcsr_make_index_list 4300 14.4 0.048 0.048 0.048 0.048 dbcsr_set 4138 14.9 0.004 0.004 0.046 0.046 cp_gemm 81 9.0 0.000 0.000 0.046 0.046 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.045 0.045 cp_fm_gemm 81 11.0 0.045 0.045 0.045 0.045 pw_zero 116 10.6 0.044 0.044 0.044 0.044 md_write_output 11 3.9 0.038 0.038 0.043 0.043 dbcsr_zero 4236 15.8 0.042 0.042 0.042 0.042 md_output 10 3.0 0.000 0.000 0.042 0.042 rs_grid_zero 475 9.6 0.041 0.041 0.041 0.041 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.039 0.039 qs_rho_rebuild 11 8.9 0.000 0.000 0.039 0.039 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.038 0.038 cp_fm_upper_to_full 22 12.4 0.038 0.038 0.038 0.038 mp_alltoall_i11v 4921 16.1 0.038 0.038 0.038 0.038 rs_pw_transfer_RS2PW_50 116 11.6 0.036 0.036 0.036 0.036 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.033 0.033 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.032 0.032 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.032 0.032 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 create_qs_kind_set 1 2.0 0.000 0.000 0.027 0.027 read_qs_kind 2 3.0 0.016 0.016 0.027 0.027 dbcsr_fill_wm_from_matrix 431 13.9 0.025 0.025 0.027 0.027 dbcsr_scale_by_vector_anytype 205 11.2 0.026 0.026 0.026 0.026 dbcsr_redistribute 139 14.6 0.021 0.021 0.026 0.026 mp_deallocate_d 16640 17.2 0.024 0.024 0.024 0.024 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.023 0.023 merge_index 4695 15.8 0.023 0.023 0.023 0.023 compute_max_radius 1 6.0 0.021 0.021 0.021 0.021 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.021 0.021 pw_scale 116 10.3 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 arnoldi_init 116 13.4 0.002 0.002 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.013 0.013 compute_evals 116 13.4 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 0.012 0.012 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 dbcsr_mm_multrec_finalize 2150 15.4 0.011 0.011 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 parser_read_line 2733 4.0 0.001 0.001 0.011 0.011 parser_read_line_low 5 5.0 0.010 0.010 0.010 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 mp_allocate_d 16640 17.2 0.009 0.009 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 rs_pw_transfer_PW2RS_20 116 14.3 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 mp_deallocate_i 24024 16.6 0.007 0.007 0.007 0.007 make_images_sizes 4300 15.4 0.005 0.005 0.006 0.006 mp_allocate_i 24024 16.8 0.006 0.006 0.006 0.006 wfs_update 11 5.9 0.000 0.000 0.006 0.006 cp_fm_to_fm_matrix 71 12.2 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 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 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 cp_fm_triangular_multiply 11 10.8 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_sum_l 10222 13.5 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 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 read_qs_section 1 3.0 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_qs_control 1 3.0 0.002 0.002 0.002 0.002 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 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_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 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 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 write_mo_free_results 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 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 distribute_molecules_1d 1 3.0 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 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_input 1 5.0 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 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 external_control 115 7.1 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 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 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 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 init_interaction_radii 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 mp_environ_l 335 12.6 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 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1031 1.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 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 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 mp_comm_free 468 13.1 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 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=82.979000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=83.789000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=88.748000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=90.989000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=95.863000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=97.577000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 83 sec psmp-8x1: runtime 84 sec psmp-4x2: runtime 89 sec psmp-2x4: runtime 91 sec psmp-1x8: runtime 96 sec ssmp-1x8: runtime 98 sec Mean runtime: 90.0 sec Max deviation: 7.6 sec (8.4%) Summary: Runtime varied by 8.4% (threshold: 15.0%) Status: OK EndDate: 2020-01-17 11:48:43+00:00