StartDate: 2020-12-05 11:02:28+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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md 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-28cebdf-buildargs-68b329d Sending build context to Docker daemon 71.68kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 79ea340c6ede Step 3/9 : WORKDIR /workspace ---> Running in a47b270f0a76 Removing intermediate container a47b270f0a76 ---> b4f97818e865 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 342ecc6c219d Step 5/9 : RUN ./install_basics.sh ---> Running in 01a1828999d5 Installing Ubuntu packages... 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 ... 15982 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.1) ... done. Cloning cp2k repository... done. Removing intermediate container 01a1828999d5 ---> 78ee8561c9f4 Step 6/9 : COPY ./scripts/install_scaling.sh . ---> 12b99e399167 Step 7/9 : RUN ./install_scaling.sh ---> Running in adcb8787596a debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package python3-pkg-resources. (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 ... 16018 files and directories currently installed.) Preparing to unpack .../python3-pkg-resources_45.2.0-1_all.deb ... Unpacking python3-pkg-resources (45.2.0-1) ... Selecting previously unselected package python3-numpy. Preparing to unpack .../python3-numpy_1%3a1.17.4-5ubuntu3_amd64.deb ... Unpacking python3-numpy (1:1.17.4-5ubuntu3) ... Setting up python3-pkg-resources (45.2.0-1) ... Setting up python3-numpy (1:1.17.4-5ubuntu3) ... './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile cp2k.psmp... done. Warming cache by trying to compile cp2k.ssmp... done. Removing intermediate container adcb8787596a ---> 0a182e34ea4c Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_scaling.sh ./ ---> 1c7554b0262f Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_scaling.sh"] ---> Running in 29876c80a217 Removing intermediate container 29876c80a217 ---> 3be8e3b287af Successfully built 3be8e3b287af Successfully tagged gcr.io/cp2k-org-project/img_cp2k-scaling-arch-132:gittree-2ee85ee-buildargs-23f7506 Pushing image cp2k-scaling... done. #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k.psmp... done. Compiling cp2k.ssmp... done. ========== Running Scaling Test ========== SIRIUS 7.0.0, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.0 Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-8x1.out Final total energy: -550.50556087857785 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 133.757 133.759 qs_mol_dyn_low 1 2.0 0.004 0.005 133.555 133.560 qs_forces 11 3.9 0.001 0.001 133.487 133.487 qs_energies 11 4.9 0.001 0.001 118.028 118.029 scf_env_do_scf 11 5.9 0.001 0.001 108.579 108.579 scf_env_do_scf_inner_loop 105 6.5 0.005 0.013 99.741 99.741 velocity_verlet 10 3.0 0.001 0.001 80.636 80.643 rebuild_ks_matrix 116 8.3 0.001 0.001 61.263 61.267 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 61.263 61.266 sum_up_and_integrate 116 10.3 0.029 0.030 57.590 57.610 integrate_v_rspace 116 11.3 0.003 0.004 57.560 57.581 qs_rho_update_rho 116 7.6 0.001 0.001 56.506 56.508 calculate_rho_elec 116 8.6 0.091 0.094 56.505 56.507 grid_integrate_task_list 116 12.3 53.969 54.748 53.969 54.748 grid_collocate_task_list 116 9.6 51.724 52.521 51.724 52.521 qs_ks_update_qs_env 116 7.6 0.001 0.001 48.833 48.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 12.500 12.500 init_scf_loop 11 6.9 0.000 0.000 8.829 8.829 init_scf_run 11 5.9 0.000 0.001 6.833 6.833 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.833 6.833 wfi_extrapolate 11 7.9 0.001 0.001 6.227 6.227 density_rs2pw 116 9.6 0.006 0.006 4.492 5.934 dbcsr_multiply_generic 2150 12.4 0.098 0.102 5.768 5.780 pw_transfer 1403 11.6 0.078 0.081 5.634 5.678 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 5.443 5.490 qs_scf_new_mos 105 7.5 0.001 0.001 4.943 4.952 qs_scf_loop_do_ot 105 8.5 0.001 0.001 4.943 4.952 fft_wrap_pw1pw2_140 475 13.2 0.388 0.398 4.840 4.893 ot_scf_mini 105 9.5 0.002 0.002 4.495 4.497 rs_pw_transfer 950 11.9 0.012 0.013 2.764 4.265 fft3d_ps 1171 14.6 2.641 2.716 3.701 3.750 prepare_preconditioner 11 7.9 0.000 0.000 3.509 3.511 make_preconditioner 11 8.9 0.000 0.000 3.509 3.511 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.432 3.442 multiply_cannon 2150 13.4 0.168 0.170 3.305 3.362 cp_fm_cholesky_invert 11 10.9 3.143 3.153 3.143 3.153 rs_pw_transfer_RS2PW_140 127 11.5 0.301 0.316 1.602 3.100 mp_waitany 3048 13.7 1.509 2.990 1.509 2.990 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.809 2.952 multiply_cannon_loop 2150 14.4 0.072 0.073 2.902 2.911 ot_mini 105 10.5 0.001 0.001 2.664 2.666 potential_pw2rs 116 12.3 0.008 0.009 2.428 2.433 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.162 2.162 multiply_cannon_multrec 8600 15.4 1.875 1.896 1.886 1.908 make_m2s 4300 13.4 0.056 0.057 1.732 1.765 mp_alltoall_d11v 2106 13.8 1.199 1.722 1.199 1.722 rs_gather_matrices 116 12.3 0.096 0.103 1.143 1.668 qs_ot_get_derivative 105 11.5 0.001 0.001 1.645 1.647 build_core_ppl_forces 11 5.9 1.529 1.605 1.529 1.605 mp_waitall_1 91634 16.6 1.362 1.456 1.362 1.456 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.383 1.431 cp_gemm 81 9.0 0.000 0.000 1.356 1.357 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.355 1.357 cp_fm_gemm 81 11.0 1.355 1.357 1.355 1.357 make_images 4300 14.4 0.177 0.179 1.242 1.267 ot_diis_step 105 11.5 0.004 0.004 1.013 1.013 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.949 0.952 apply_single 116 13.6 0.000 0.000 0.949 0.952 build_core_ppl 11 7.9 0.880 0.915 0.880 0.915 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.711 0.766 rs_pw_transfer_PW2RS_140 127 13.9 0.346 0.359 0.735 0.750 qs_vxc_create 116 10.3 0.002 0.002 0.712 0.740 xc_vxc_pw_create 116 11.3 0.091 0.095 0.710 0.738 pw_scatter_p 580 15.2 0.720 0.722 0.720 0.722 qs_ot_get_p 116 10.4 0.001 0.001 0.689 0.692 multiply_cannon_metrocomm3 8600 15.4 0.023 0.024 0.659 0.686 build_kinetic_matrix_low 22 6.9 0.612 0.654 0.624 0.665 build_overlap_matrix_low 22 6.9 0.596 0.634 0.607 0.645 mp_alltoall_z22v 1171 16.6 0.544 0.622 0.544 0.622 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.594 0.595 pw_gather_p 591 14.1 0.574 0.584 0.574 0.584 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.550 0.574 x_to_yz 580 16.1 0.297 0.312 0.555 0.572 xc_functional_eval 116 13.3 0.517 0.545 0.517 0.545 mp_sum_d 4060 12.0 0.324 0.533 0.324 0.533 yz_to_x 591 15.1 0.206 0.223 0.491 0.528 make_images_data 4300 15.4 0.048 0.050 0.494 0.526 calculate_dm_sparse 116 9.5 0.001 0.001 0.503 0.512 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.492 0.495 pw_poisson_solve 116 10.3 0.148 0.148 0.477 0.477 qs_create_task_list 11 7.9 0.000 0.000 0.459 0.464 generate_qs_task_list 11 8.9 0.265 0.283 0.459 0.464 hybrid_alltoall_any 4453 16.3 0.106 0.201 0.416 0.449 build_core_ppnl_forces 11 5.9 0.414 0.448 0.414 0.448 fft_wrap_pw1pw2_50 232 14.0 0.038 0.039 0.432 0.440 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.436 0.437 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.436 0.437 dbcsr_make_dense_low 7309 15.5 0.042 0.043 0.375 0.385 dbcsr_make_images_dense 3718 14.7 0.031 0.031 0.370 0.380 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.358 0.359 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.332 0.333 make_dense_data 7309 16.5 0.251 0.260 0.316 0.326 make_basis_sm 11 9.8 0.000 0.000 0.307 0.310 calculate_rho_core 11 7.9 0.019 0.021 0.245 0.303 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.298 0.299 make_images_pack 4300 15.4 0.274 0.278 0.285 0.290 calculate_ecore_overlap 22 5.9 0.000 0.000 0.153 0.284 reorthogonalize_vectors 10 9.0 0.000 0.000 0.279 0.282 qs_ot_p2m_diag 50 11.0 0.009 0.009 0.275 0.275 pw_copy 928 12.7 0.272 0.275 0.272 0.275 dbcsr_complete_redistribute 329 12.2 0.097 0.099 0.230 0.241 multiply_cannon_metrocomm1 8600 15.4 0.010 0.011 0.210 0.229 dbcsr_create_new 30356 14.9 0.139 0.142 0.207 0.209 distribute_tasks 11 9.9 0.072 0.075 0.189 0.207 pw_integral_ab 116 11.3 0.185 0.186 0.199 0.200 rs_pw_transfer_PW2RS_50 116 14.3 0.092 0.094 0.168 0.183 rs_scatter_matrices 127 9.7 0.076 0.084 0.177 0.180 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.174 0.179 mp_sum_l 10310 13.4 0.157 0.178 0.157 0.178 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.171 0.171 dbcsr_finalize 4839 13.7 0.033 0.033 0.166 0.169 rs_pw_transfer_RS2PW_50 116 11.6 0.081 0.083 0.145 0.153 arnoldi_extremal 116 11.4 0.001 0.001 0.151 0.151 arnoldi_normal_ev 116 12.4 0.002 0.002 0.150 0.150 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.142 0.150 pw_axpy 580 10.6 0.146 0.147 0.146 0.147 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.145 0.145 cp_fm_diag_elpa_base 50 14.0 0.140 0.141 0.145 0.145 fft_wrap_pw1pw2_20 232 14.0 0.009 0.010 0.132 0.140 make_images_sizes 4300 15.4 0.005 0.006 0.111 0.140 cp_fm_cholesky_decompose 22 10.9 0.132 0.139 0.132 0.139 mp_alltoall_i44 4300 16.4 0.106 0.135 0.106 0.135 rs_grid_zero 138 14.4 0.131 0.133 0.131 0.133 dbcsr_dot_sd 1166 11.9 0.094 0.096 0.130 0.133 mp_allgather_i34 2150 14.4 0.071 0.126 0.071 0.126 ot_scf_init 11 7.9 0.001 0.001 0.118 0.119 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.116 0.118 build_core_ppnl 11 7.9 0.108 0.118 0.108 0.118 dbcsr_add_d 1679 12.8 0.002 0.002 0.116 0.117 dbcsr_add_anytype 1679 13.8 0.037 0.038 0.114 0.115 dbcsr_merge_all 2398 15.0 0.030 0.030 0.106 0.109 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.103 0.108 build_subspace 116 13.4 0.007 0.007 0.105 0.105 dbcsr_special_finalize 6450 15.4 0.015 0.015 0.101 0.104 dbcsr_make_dense 1732 13.9 0.007 0.008 0.102 0.103 dbcsr_make_undense 1732 13.9 0.064 0.065 0.100 0.101 calculate_first_density_matrix 1 7.0 0.000 0.000 0.094 0.094 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.093 0.094 dbcsr_iterator_start 32895 15.9 0.076 0.077 0.087 0.089 dbcsr_copy 1998 11.9 0.054 0.056 0.086 0.088 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.071 0.079 integrate_v_core_rspace 11 7.9 0.011 0.012 0.076 0.078 dbcsr_make_untransposed_blocks 2581 13.3 0.060 0.067 0.069 0.076 quick_finalize 7759 16.2 0.029 0.029 0.073 0.076 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.068 0.069 calculate_ptrace_kp 232 9.3 0.001 0.001 0.068 0.068 cp_fm_upper_to_full 72 14.2 0.056 0.067 0.056 0.067 load_balance_distributed 11 10.9 0.000 0.000 0.045 0.065 compute_load_list 22 11.9 0.021 0.022 0.043 0.064 mp_sum_dm 460 4.9 0.055 0.062 0.055 0.062 md_write_output 11 3.9 0.005 0.036 0.009 0.062 md_output 10 3.0 0.000 0.000 0.010 0.061 dbcsr_destroy 29353 14.1 0.040 0.041 0.060 0.061 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.059 0.061 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.060 0.060 update_particle_set 20 4.0 0.000 0.000 0.051 0.058 dbcsr_iterator_stop 32895 15.9 0.050 0.051 0.057 0.058 get_current_loads 110 11.7 0.015 0.016 0.037 0.058 create_local_tasks 11 10.9 0.030 0.032 0.056 0.057 qs_init_subsys 1 2.0 0.001 0.001 0.055 0.055 create_qs_kind_set 1 2.0 0.000 0.000 0.054 0.055 read_qs_kind 2 3.0 0.012 0.013 0.054 0.055 dbcsr_data_release 153114 16.1 0.053 0.055 0.053 0.055 qs_env_setup 1 3.0 0.000 0.000 0.053 0.054 dbcsr_make_index_exist 30356 15.9 0.052 0.054 0.052 0.054 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.053 0.053 pw_env_rebuild 1 5.0 0.000 0.000 0.053 0.053 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.050 0.052 mp_alltoall_i22 621 13.8 0.042 0.051 0.042 0.051 setup_buffer_matrices 4300 14.4 0.013 0.014 0.050 0.051 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.047 0.048 dbcsr_sort_indices 12723 16.5 0.044 0.048 0.044 0.048 multiply_cannon_metrocomm4 6450 15.4 0.023 0.023 0.046 0.048 topology_control 1 2.0 0.014 0.014 0.047 0.047 pw_grid_setup 4 6.0 0.000 0.000 0.046 0.046 pw_grid_setup_internal 4 7.0 0.001 0.001 0.046 0.046 pw_zero 116 10.6 0.045 0.045 0.045 0.045 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.028 0.029 0.043 0.045 setup_rec_index_2d 4300 14.4 0.044 0.044 0.044 0.044 dbcsr_data_new 81849 15.7 0.042 0.044 0.042 0.044 mp_alltoall_l 121 12.6 0.022 0.043 0.022 0.043 parser_read_line 2733 4.0 0.001 0.001 0.042 0.043 parser_read_line_low 5 5.0 0.006 0.038 0.041 0.041 dbcsr_desymmetrize_deep 153 12.3 0.014 0.014 0.038 0.041 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.039 0.040 dbcsr_new_transposed 933 13.3 0.009 0.009 0.040 0.040 broadcast_input_information 5 6.0 0.000 0.000 0.035 0.040 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.024 0.038 0.039 dbcsr_data_copy_aa2 604 14.0 0.037 0.038 0.037 0.038 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.021 0.037 0.038 mp_isend_dv 18259 16.3 0.035 0.037 0.035 0.037 dbcsr_fill_wm_from_matrix 431 13.9 0.034 0.035 0.035 0.037 mp_bcast_i 105 3.0 0.032 0.036 0.032 0.036 dbcsr_set 4138 14.9 0.004 0.004 0.033 0.034 fft_wrap_pw1pw2_10 232 14.0 0.003 0.004 0.030 0.033 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.033 0.033 pw_grid_sort 4 8.0 0.022 0.022 0.032 0.033 connectivity_control 1 3.0 0.000 0.000 0.032 0.032 connectivity_control_check_ele 1 4.0 0.031 0.031 0.031 0.031 dbcsr_zero 4236 15.8 0.030 0.030 0.030 0.030 atom_ppint_setup 2 9.0 0.030 0.030 0.030 0.030 multiply_cannon_metrocomm2 4300 15.4 0.014 0.014 0.028 0.028 mp_alltoall_l11v 11 11.9 0.026 0.028 0.026 0.028 dbcsr_switch_data_area 18430 16.4 0.018 0.019 0.026 0.026 dbcsr_make_dists_dense 1859 13.7 0.020 0.021 0.026 0.026 write_trajectory 44 4.9 0.001 0.001 0.004 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.023 0.025 write_particle_coordinates 11 5.9 0.003 0.024 0.003 0.024 mp_bcast_b 1781 13.7 0.017 0.024 0.017 0.024 dbcsr_make_index_list 6450 14.4 0.023 0.023 0.023 0.023 dbcsr_reserve_blocks 728 14.3 0.018 0.019 0.021 0.023 mp_sum_dv 6489 15.2 0.022 0.023 0.022 0.023 copy_fm_to_dbcsr_bc 176 12.2 0.012 0.013 0.021 0.022 get_fft_scratch 1172 15.6 0.021 0.022 0.021 0.022 dbcsr_merge_single_wm 836 14.5 0.008 0.008 0.021 0.021 mp_isendrecv_dv 4872 14.0 0.021 0.021 0.021 0.021 merge_index 2398 16.0 0.020 0.021 0.020 0.021 external_control 115 7.1 0.000 0.001 0.013 0.021 dbcsr_work_create 10973 14.9 0.015 0.015 0.019 0.020 build_neighbor_lists_sab_all 11 7.9 0.019 0.020 0.019 0.020 mp_isend_iv 22059 16.4 0.018 0.019 0.018 0.019 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.015 0.019 0.019 dbcsr_copy_into_existing 22 7.9 0.017 0.017 0.017 0.017 arnoldi_init 116 13.4 0.001 0.002 0.016 0.017 tree_to_linear_d 461 15.4 0.015 0.017 0.015 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.017 0.016 0.017 mp_sum_b 3751 13.7 0.016 0.016 0.016 0.016 fft3d_s 1 2.0 0.000 0.000 0.016 0.016 dbcsr_work_destroy_all 10973 15.8 0.012 0.013 0.015 0.016 dbcsr_redistribute 139 14.6 0.005 0.005 0.015 0.015 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 copy_dbcsr_to_fm_bc 153 12.3 0.014 0.014 0.014 0.014 build_neighbor_lists_sab_orb 11 7.9 0.013 0.014 0.013 0.014 mp_irecv_dv 18766 16.3 0.012 0.014 0.012 0.014 pw_scale 116 10.3 0.012 0.013 0.012 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.013 0.013 fill_hash_tables 2150 16.4 0.012 0.013 0.012 0.013 dbcsr_iterator_seek 32895 16.9 0.012 0.012 0.012 0.012 dbcsr_sort_data 836 15.5 0.012 0.012 0.012 0.012 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.011 0.012 cp_fm_create 225 11.7 0.010 0.011 0.010 0.011 mp_irecv_iv 22070 16.4 0.009 0.011 0.009 0.011 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.011 0.011 sort_shells 4 9.0 0.010 0.011 0.010 0.011 dbcsr_cholesky_invert 11 12.9 0.005 0.006 0.011 0.011 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.010 0.010 mp_cart_create 158 13.2 0.008 0.010 0.008 0.010 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.010 0.008 0.010 create_fast_row_vec_access_d 1666 16.0 0.005 0.006 0.009 0.009 load_balance_replicated 11 10.9 0.002 0.002 0.009 0.009 pw_grid_assign 4 8.0 0.009 0.009 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 dbcsr_make_dbcsr_index 12888 16.5 0.008 0.009 0.008 0.009 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.008 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 cp_fm_triangular_multiply 11 10.8 0.005 0.008 0.005 0.008 mp_alltoall_i11v 1557 13.9 0.006 0.008 0.006 0.008 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.005 0.007 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.006 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 mp_bcast_dv 1666 16.0 0.004 0.006 0.004 0.006 mp_sum_iv 262 11.4 0.005 0.006 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 grid_create_task_list 11 9.9 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.004 0.005 mp_bcast_av 563 1.0 0.002 0.002 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 transpose_index_local 933 14.3 0.002 0.003 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.003 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 mp_maxloc_dv 1127 1.0 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.002 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 0.001 0.001 0.002 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 mp_environ_c 1171 15.6 0.002 0.002 0.002 0.002 mp_irecv_dm3 1016 13.7 0.002 0.002 0.002 0.002 grid_create_buffer 22 9.9 0.001 0.002 0.001 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 mp_rank_compare 1171 15.6 0.002 0.002 0.002 0.002 create_replicated_row_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 cp_fm_release 230 11.4 0.001 0.002 0.001 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_max_i 402 1.6 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 optimize_load_list 11 11.9 0.000 0.000 0.001 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 mp_bcast_iv 25 4.2 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_i3 11 12.9 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.000 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 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 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 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 grid_free_buffer 2 2.0 0.000 0.001 0.000 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 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.000 0.001 0.000 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 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.001 0.001 mp_sum_root_iv 11 12.9 0.000 0.001 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 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 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 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 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 atom_int_setup 2 9.0 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 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 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 scf_env_release 3 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 grid_create_basis_set 2 9.0 0.000 0.000 0.000 0.000 initialize_velocities 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 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- SIRIUS 7.0.0, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.0 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: -550.50556087859150 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.009 151.476 151.476 qs_mol_dyn_low 1 2.0 0.004 0.004 151.336 151.340 qs_forces 11 3.9 0.001 0.001 151.287 151.288 qs_energies 11 4.9 0.001 0.001 133.275 133.275 scf_env_do_scf 11 5.9 0.001 0.001 122.634 122.634 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 113.018 113.019 velocity_verlet 10 3.0 0.001 0.001 91.408 91.418 rebuild_ks_matrix 116 8.3 0.001 0.001 70.748 70.752 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.018 70.748 70.751 sum_up_and_integrate 116 10.3 0.047 0.047 63.238 66.640 integrate_v_rspace 116 11.3 0.064 0.066 63.190 66.593 grid_integrate_task_list 116 12.3 60.679 64.079 60.679 64.079 qs_rho_update_rho 116 7.6 0.001 0.001 63.285 63.286 calculate_rho_elec 116 8.6 0.221 0.222 63.284 63.285 grid_collocate_task_list 116 9.6 56.158 59.053 56.158 59.053 qs_ks_update_qs_env 116 7.6 0.001 0.001 56.489 56.492 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.378 14.380 dbcsr_multiply_generic 2150 12.4 0.096 0.099 9.373 14.104 density_rs2pw 116 9.6 0.006 0.006 6.884 11.087 init_scf_loop 11 6.9 0.000 0.000 9.602 9.602 rs_pw_transfer 950 11.9 0.012 0.013 4.795 9.033 mp_waitall_1 71650 16.7 4.337 8.569 4.337 8.569 mp_sum_l 10310 13.4 3.500 8.231 3.500 8.231 rs_pw_transfer_RS2PW_140 127 11.5 0.499 0.520 3.755 7.980 init_scf_run 11 5.9 0.000 0.001 7.445 7.445 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.445 7.445 wfi_extrapolate 11 7.9 0.001 0.001 6.799 6.799 pw_transfer 1403 11.6 0.082 0.085 6.115 6.131 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.923 5.935 fft_wrap_pw1pw2_140 475 13.2 0.382 0.387 5.236 5.251 qs_scf_new_mos 105 7.5 0.001 0.001 5.173 5.177 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.172 5.177 ot_scf_mini 105 9.5 0.002 0.003 4.711 4.714 fft3d_ps 1171 14.6 2.747 2.772 4.114 4.142 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.566 3.628 prepare_preconditioner 11 7.9 0.000 0.000 3.526 3.528 make_preconditioner 11 8.9 0.000 0.000 3.526 3.528 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.408 3.446 multiply_cannon 2150 13.4 0.166 0.171 3.075 3.384 cp_fm_cholesky_invert 11 10.9 3.007 3.012 3.007 3.012 ot_mini 105 10.5 0.001 0.001 2.768 2.770 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.737 2.737 multiply_cannon_loop 2150 14.4 0.040 0.042 2.556 2.568 potential_pw2rs 116 12.3 0.011 0.011 2.447 2.447 multiply_cannon_multrec 4300 15.4 2.220 2.258 2.234 2.271 make_m2s 4300 13.4 0.049 0.051 2.065 2.226 build_core_ppl_forces 11 5.9 1.855 1.922 1.855 1.922 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.704 1.724 qs_ot_get_derivative 105 11.5 0.001 0.001 1.696 1.697 make_images 4300 14.4 0.333 0.364 1.538 1.686 cp_gemm 81 9.0 0.000 0.000 1.309 1.310 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.309 1.310 cp_fm_gemm 81 11.0 1.308 1.309 1.308 1.309 ot_diis_step 105 11.5 0.004 0.004 1.067 1.067 build_core_ppl 11 7.9 1.014 1.040 1.014 1.040 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.973 0.974 apply_single 116 13.6 0.000 0.000 0.972 0.973 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.920 0.938 make_images_data 4300 15.4 0.043 0.045 0.716 0.916 build_kinetic_matrix_low 22 6.9 0.858 0.864 0.879 0.886 build_overlap_matrix_low 22 6.9 0.824 0.829 0.843 0.849 hybrid_alltoall_any 4453 16.3 0.146 0.293 0.639 0.834 mp_alltoall_z22v 1171 16.6 0.793 0.819 0.793 0.819 qs_vxc_create 116 10.3 0.002 0.002 0.803 0.810 xc_vxc_pw_create 116 11.3 0.180 0.181 0.801 0.808 pw_scatter_p 580 15.2 0.741 0.745 0.741 0.745 qs_ot_get_p 116 10.4 0.001 0.001 0.737 0.741 x_to_yz 580 16.1 0.307 0.310 0.705 0.725 rs_pw_transfer_PW2RS_140 127 13.9 0.447 0.450 0.679 0.679 yz_to_x 591 15.1 0.253 0.254 0.648 0.669 pw_poisson_solve 116 10.3 0.211 0.214 0.667 0.667 qs_create_task_list 11 7.9 0.000 0.000 0.625 0.640 generate_qs_task_list 11 8.9 0.515 0.527 0.625 0.640 pw_gather_p 591 14.1 0.624 0.632 0.624 0.632 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.611 0.612 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.589 0.594 xc_functional_eval 116 13.3 0.555 0.559 0.555 0.559 calculate_dm_sparse 116 9.5 0.001 0.001 0.522 0.525 fft_wrap_pw1pw2_50 232 14.0 0.038 0.039 0.505 0.513 build_core_ppnl_forces 11 5.9 0.486 0.511 0.486 0.511 mp_allgather_i34 2150 14.4 0.191 0.503 0.191 0.503 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.498 0.500 dbcsr_make_dense_low 5450 15.5 0.032 0.033 0.448 0.464 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.435 0.436 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.435 0.436 dbcsr_make_images_dense 3718 14.7 0.022 0.022 0.401 0.418 make_dense_data 5450 16.5 0.348 0.361 0.402 0.417 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.395 0.396 dbcsr_complete_redistribute 329 12.2 0.167 0.168 0.339 0.364 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.351 0.353 pw_integral_ab 116 11.3 0.313 0.315 0.324 0.326 calculate_rho_core 11 7.9 0.037 0.038 0.283 0.323 make_basis_sm 11 9.8 0.000 0.000 0.311 0.312 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.309 0.309 qs_ot_p2m_diag 50 11.0 0.015 0.016 0.293 0.294 reorthogonalize_vectors 10 9.0 0.000 0.000 0.283 0.284 pw_copy 928 12.7 0.275 0.277 0.275 0.277 mp_sum_d 4052 12.0 0.186 0.274 0.186 0.274 dbcsr_finalize 4839 13.7 0.042 0.043 0.245 0.249 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.240 0.244 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.214 0.238 make_images_pack 4300 15.4 0.205 0.221 0.216 0.232 dbcsr_create_new 24197 14.8 0.143 0.149 0.222 0.230 multiply_cannon_metrocomm1 4300 15.4 0.009 0.010 0.181 0.218 dbcsr_dot_sd 1166 11.9 0.174 0.176 0.201 0.204 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.187 0.187 dbcsr_merge_all 4231 14.9 0.081 0.081 0.179 0.181 calculate_ecore_overlap 22 5.9 0.001 0.001 0.080 0.173 cp_fm_cholesky_decompose 22 10.9 0.169 0.172 0.169 0.172 make_images_sizes 4300 15.4 0.005 0.005 0.109 0.171 mp_alltoall_i44 4300 16.4 0.104 0.167 0.104 0.167 arnoldi_extremal 116 11.4 0.001 0.001 0.163 0.163 arnoldi_normal_ev 116 12.4 0.002 0.002 0.162 0.162 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.156 0.156 cp_fm_diag_elpa_base 50 14.0 0.150 0.152 0.155 0.156 rs_pw_transfer_RS2PW_50 116 11.6 0.086 0.089 0.139 0.151 pw_axpy 580 10.6 0.147 0.148 0.147 0.148 dbcsr_copy 1998 11.9 0.060 0.060 0.141 0.145 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.141 0.145 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.140 0.141 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.111 0.135 dbcsr_make_dense 1732 13.9 0.007 0.007 0.131 0.133 dbcsr_add_d 1679 12.8 0.002 0.002 0.129 0.131 cp_fm_upper_to_full 72 14.2 0.095 0.130 0.095 0.130 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.129 0.130 dbcsr_make_undense 1732 13.9 0.090 0.090 0.128 0.130 dbcsr_add_anytype 1679 13.8 0.043 0.045 0.128 0.129 rs_pw_transfer_PW2RS_50 116 14.3 0.083 0.085 0.124 0.124 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.117 0.118 calculate_ptrace_kp 232 9.3 0.001 0.001 0.117 0.118 build_core_ppnl 11 7.9 0.109 0.117 0.109 0.117 ot_scf_init 11 7.9 0.001 0.001 0.115 0.116 build_subspace 116 13.4 0.007 0.007 0.113 0.113 distribute_tasks 11 9.9 0.103 0.105 0.103 0.105 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.100 0.101 dbcsr_special_finalize 4300 15.4 0.011 0.011 0.098 0.100 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.094 0.098 qs_init_subsys 1 2.0 0.001 0.001 0.098 0.098 qs_env_setup 1 3.0 0.000 0.000 0.096 0.097 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.096 0.096 pw_env_rebuild 1 5.0 0.000 0.000 0.096 0.096 pw_grid_setup 4 6.0 0.000 0.000 0.089 0.089 pw_grid_setup_internal 4 7.0 0.001 0.001 0.089 0.089 quick_finalize 4592 16.4 0.036 0.037 0.086 0.088 dbcsr_iterator_start 31025 15.8 0.070 0.072 0.083 0.086 mp_alltoall_i22 621 13.8 0.059 0.085 0.059 0.085 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.051 0.052 0.079 0.081 dbcsr_make_untransposed_blocks 2581 13.3 0.069 0.069 0.078 0.079 multiply_cannon_metrocomm3 4300 15.4 0.007 0.008 0.068 0.078 integrate_v_core_rspace 11 7.9 0.019 0.019 0.076 0.076 calculate_first_density_matrix 1 7.0 0.000 0.000 0.073 0.073 dbcsr_sort_indices 10595 16.4 0.067 0.069 0.067 0.069 dbcsr_make_index_exist 24197 15.8 0.065 0.068 0.065 0.068 mp_alltoall_d11v 1863 14.0 0.063 0.065 0.063 0.065 pw_grid_sort 4 8.0 0.044 0.045 0.063 0.063 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.060 0.061 dbcsr_iterator_stop 31025 15.8 0.050 0.054 0.058 0.061 dbcsr_copy_into_existing 22 7.9 0.060 0.060 0.060 0.061 dbcsr_desymmetrize_deep 153 12.3 0.022 0.022 0.053 0.054 dbcsr_data_copy_aa2 2400 15.2 0.052 0.054 0.052 0.054 pw_zero 116 10.6 0.049 0.053 0.049 0.053 setup_rec_index_2d 4300 14.4 0.051 0.053 0.051 0.053 dbcsr_destroy 23194 14.0 0.034 0.035 0.049 0.051 dbcsr_data_release 134406 16.0 0.049 0.051 0.049 0.051 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.048 0.049 dbcsr_add_wm_from_matrix 431 12.9 0.011 0.012 0.046 0.047 setup_buffer_matrices 4300 14.4 0.010 0.010 0.045 0.046 dbcsr_new_transposed 933 13.3 0.010 0.011 0.045 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.045 0.046 mp_sum_dm 460 4.9 0.033 0.045 0.033 0.045 dbcsr_data_new 74042 15.5 0.043 0.044 0.043 0.044 md_write_output 11 3.9 0.010 0.038 0.012 0.043 md_output 10 3.0 0.000 0.000 0.012 0.041 dbcsr_reserve_blocks 728 14.3 0.034 0.035 0.039 0.041 build_neighbor_lists_sab_all 11 7.9 0.039 0.040 0.039 0.040 dbcsr_set 4138 14.9 0.004 0.004 0.038 0.039 update_particle_set 20 4.0 0.000 0.000 0.029 0.038 dbcsr_fill_wm_from_matrix 431 13.9 0.032 0.034 0.034 0.035 dbcsr_zero 4236 15.8 0.035 0.035 0.035 0.035 rs_pw_transfer_RS2PW_20 116 11.6 0.020 0.020 0.032 0.033 copy_fm_to_dbcsr_bc 176 12.2 0.017 0.018 0.031 0.033 rs_pw_transfer_PW2RS_20 116 14.3 0.021 0.021 0.031 0.033 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.032 0.033 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.026 0.029 dbcsr_make_dists_dense 1859 13.7 0.022 0.023 0.028 0.028 mp_isend_dv 8578 16.8 0.021 0.027 0.021 0.027 dbcsr_make_index_list 4300 14.4 0.026 0.026 0.026 0.026 build_neighbor_lists_sab_orb 11 7.9 0.026 0.026 0.026 0.026 create_qs_kind_set 1 2.0 0.000 0.000 0.025 0.026 read_qs_kind 2 3.0 0.013 0.015 0.025 0.026 tree_to_linear_d 461 15.4 0.023 0.024 0.023 0.024 dbcsr_matrix_vector_mult_local 1666 15.0 0.017 0.018 0.021 0.022 dbcsr_work_create 8823 14.7 0.015 0.015 0.021 0.022 dbcsr_work_destroy_all 8823 15.7 0.014 0.014 0.021 0.021 copy_dbcsr_to_fm_bc 153 12.3 0.020 0.020 0.020 0.021 multiply_cannon_metrocomm2 2150 15.4 0.008 0.009 0.019 0.020 pw_grid_assign 4 8.0 0.020 0.020 0.020 0.020 mp_sum_dv 6489 15.2 0.019 0.020 0.019 0.020 arnoldi_init 116 13.4 0.002 0.002 0.018 0.019 sort_shells 4 9.0 0.019 0.019 0.019 0.019 merge_index 4231 15.9 0.017 0.018 0.017 0.018 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.018 mp_bcast_b 1781 13.7 0.011 0.017 0.011 0.017 mp_isendrecv_dv 2850 13.9 0.013 0.017 0.013 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 multiply_cannon_metrocomm4 2150 15.4 0.006 0.007 0.015 0.015 dbcsr_redistribute 139 14.6 0.006 0.006 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 mp_isend_iv 12856 16.4 0.012 0.014 0.012 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 dbcsr_iterator_seek 31025 16.8 0.013 0.014 0.013 0.014 parser_read_line 2733 4.0 0.001 0.001 0.013 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.013 0.014 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 rs_grid_zero 11 8.9 0.013 0.013 0.013 0.013 parser_read_line_low 5 5.0 0.003 0.007 0.012 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.013 0.010 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.013 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.012 0.012 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.012 0.012 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.012 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.012 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.012 0.012 create_fast_row_vec_access_d 1666 16.0 0.007 0.008 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.009 0.011 cp_fm_create 225 11.7 0.011 0.011 0.011 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.011 mp_irecv_iv 12856 16.4 0.007 0.011 0.007 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.010 0.010 external_control 115 7.1 0.000 0.001 0.008 0.010 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 mp_bcast_i 105 3.0 0.005 0.009 0.005 0.009 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.007 0.008 0.008 grid_create_task_list 11 9.9 0.008 0.008 0.008 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 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 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.006 0.007 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 mp_bcast_dv 1666 16.0 0.004 0.006 0.004 0.006 dbcsr_make_dbcsr_index 10738 16.3 0.006 0.006 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.005 0.006 0.005 0.006 transpose_index_local 933 14.3 0.002 0.003 0.006 0.006 mp_max_l 22 1.8 0.004 0.005 0.004 0.005 cp_fm_init_random 1 8.0 0.005 0.005 0.005 0.005 mp_bcast_am 5 7.0 0.003 0.005 0.004 0.005 mp_irecv_dv 8836 16.8 0.004 0.005 0.004 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.004 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.004 0.005 pw_grid_remap 4 8.0 0.004 0.004 0.004 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.004 mp_cart_create 158 13.2 0.004 0.004 0.004 0.004 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.003 0.004 0.003 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 mp_sum_iv 262 11.4 0.003 0.004 0.003 0.004 mp_bcast_av 543 1.0 0.002 0.002 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.002 0.003 0.002 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_maxloc_dv 1087 1.0 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.002 0.003 0.002 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 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 scf_c_write_parameters 1 3.0 0.001 0.002 0.001 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 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 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 mp_bcast_iv 33 3.7 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 mp_max_i 410 1.6 0.001 0.001 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 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 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 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 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 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 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 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- SIRIUS 7.0.0, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.0 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: -550.50556087859945 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 158.523 158.523 qs_mol_dyn_low 1 2.0 0.004 0.005 158.285 158.287 qs_forces 11 3.9 0.001 0.001 158.234 158.234 qs_energies 11 4.9 0.001 0.001 138.714 138.714 scf_env_do_scf 11 5.9 0.001 0.001 126.786 126.786 scf_env_do_scf_inner_loop 105 6.5 0.008 0.012 116.418 116.419 velocity_verlet 10 3.0 0.001 0.001 96.449 96.468 rebuild_ks_matrix 116 8.3 0.001 0.001 74.018 74.020 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 74.017 74.019 sum_up_and_integrate 116 10.3 0.090 0.091 68.476 69.129 integrate_v_rspace 116 11.3 0.066 0.066 68.385 69.039 grid_integrate_task_list 116 12.3 65.742 66.395 65.742 66.395 qs_rho_update_rho 116 7.6 0.001 0.001 64.487 64.487 calculate_rho_elec 116 8.6 0.400 0.401 64.486 64.487 grid_collocate_task_list 116 9.6 59.218 59.882 59.218 59.882 qs_ks_update_qs_env 116 7.6 0.001 0.001 59.039 59.039 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.203 15.204 init_scf_loop 11 6.9 0.000 0.000 10.344 10.344 init_scf_run 11 5.9 0.000 0.001 7.637 7.637 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.637 7.637 dbcsr_multiply_generic 2150 12.4 0.102 0.102 6.548 7.199 wfi_extrapolate 11 7.9 0.001 0.001 6.970 6.970 pw_transfer 1403 11.6 0.091 0.091 6.592 6.601 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.388 6.397 fft_wrap_pw1pw2_140 475 13.2 0.394 0.394 5.657 5.665 density_rs2pw 116 9.6 0.007 0.007 4.858 5.519 qs_scf_new_mos 105 7.5 0.001 0.001 5.250 5.252 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.249 5.251 ot_scf_mini 105 9.5 0.002 0.003 4.749 4.751 fft3d_ps 1171 14.6 2.789 2.809 4.439 4.454 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.291 4.308 prepare_preconditioner 11 7.9 0.000 0.000 3.974 3.975 make_preconditioner 11 8.9 0.000 0.000 3.974 3.975 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.793 3.839 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.801 3.801 rs_pw_transfer 950 11.9 0.013 0.013 2.482 3.157 cp_fm_cholesky_invert 11 10.9 2.999 3.000 2.999 3.000 ot_mini 105 10.5 0.001 0.001 2.775 2.776 potential_pw2rs 116 12.3 0.018 0.019 2.577 2.577 make_m2s 4300 13.4 0.053 0.054 2.545 2.556 multiply_cannon 2150 13.4 0.177 0.178 2.422 2.426 build_core_ppl_forces 11 5.9 2.158 2.161 2.158 2.161 rs_pw_transfer_RS2PW_140 127 11.5 0.588 0.599 1.457 2.141 mp_waitall_1 61150 16.8 1.401 2.065 1.401 2.065 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.023 2.033 multiply_cannon_loop 2150 14.4 0.036 0.037 2.014 2.019 multiply_cannon_multrec 4300 15.4 1.936 1.939 1.948 1.952 make_images 4300 14.4 0.453 0.453 1.779 1.787 qs_ot_get_derivative 105 11.5 0.001 0.001 1.774 1.776 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.595 1.596 mp_sum_l 10310 13.4 0.753 1.409 0.753 1.409 qs_create_task_list 11 7.9 0.000 0.000 1.276 1.289 generate_qs_task_list 11 8.9 1.038 1.047 1.276 1.289 cp_gemm 81 9.0 0.000 0.000 1.281 1.283 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.281 1.283 cp_fm_gemm 81 11.0 1.280 1.282 1.280 1.282 mp_alltoall_z22v 1171 16.6 1.186 1.188 1.186 1.188 pw_poisson_solve 116 10.3 0.401 0.402 1.150 1.150 build_core_ppl 11 7.9 1.136 1.149 1.136 1.149 build_kinetic_matrix_low 22 6.9 1.058 1.059 1.098 1.099 build_overlap_matrix_low 22 6.9 1.015 1.025 1.053 1.064 qs_vxc_create 116 10.3 0.002 0.002 1.018 1.021 xc_vxc_pw_create 116 11.3 0.357 0.357 1.016 1.018 ot_diis_step 105 11.5 0.005 0.005 0.997 0.997 x_to_yz 580 16.1 0.240 0.243 0.861 0.869 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.832 0.832 apply_single 116 13.6 0.000 0.000 0.832 0.832 qs_ot_get_p 116 10.4 0.001 0.001 0.809 0.810 yz_to_x 591 15.1 0.209 0.209 0.773 0.776 pw_scatter_p 580 15.2 0.755 0.756 0.755 0.756 pw_gather_p 591 14.1 0.733 0.738 0.733 0.738 make_images_data 4300 15.4 0.046 0.046 0.686 0.687 dbcsr_make_dense_low 7309 15.5 0.042 0.042 0.660 0.662 rs_pw_transfer_PW2RS_140 127 13.9 0.468 0.468 0.659 0.659 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 0.646 0.647 dbcsr_complete_redistribute 329 12.2 0.317 0.320 0.596 0.641 hybrid_alltoall_any 4453 16.3 0.359 0.359 0.639 0.640 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.633 0.633 dbcsr_make_images_dense 3718 14.7 0.027 0.027 0.613 0.616 pw_integral_ab 116 11.3 0.602 0.602 0.612 0.613 xc_functional_eval 116 13.3 0.607 0.608 0.607 0.608 make_dense_data 7309 16.5 0.500 0.522 0.601 0.602 build_core_ppnl_forces 11 5.9 0.586 0.597 0.586 0.597 calculate_dm_sparse 116 9.5 0.001 0.001 0.575 0.576 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.537 0.538 fft_wrap_pw1pw2_50 232 14.0 0.041 0.041 0.534 0.536 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.457 0.457 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.457 0.457 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.437 0.438 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.430 0.434 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.337 0.385 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.358 0.359 dbcsr_dot_sd 1166 11.9 0.339 0.339 0.357 0.358 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.347 0.349 qs_ot_p2m_diag 50 11.0 0.026 0.027 0.347 0.347 make_basis_sm 11 9.8 0.000 0.000 0.321 0.321 dbcsr_finalize 4839 13.7 0.043 0.043 0.318 0.318 calculate_rho_core 11 7.9 0.072 0.072 0.298 0.310 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.296 0.297 reorthogonalize_vectors 10 9.0 0.000 0.000 0.293 0.293 cp_fm_upper_to_full 72 14.2 0.243 0.291 0.243 0.291 pw_copy 928 12.7 0.285 0.286 0.285 0.286 cp_fm_cholesky_decompose 22 10.9 0.280 0.283 0.280 0.283 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.277 0.279 dbcsr_create_new 30356 14.9 0.174 0.175 0.275 0.277 dbcsr_merge_single_wm 836 14.5 0.017 0.017 0.252 0.254 dbcsr_merge_all 4231 14.9 0.090 0.090 0.238 0.238 distribute_tasks 11 9.9 0.223 0.226 0.223 0.226 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.223 0.225 calculate_ptrace_kp 232 9.3 0.001 0.001 0.222 0.224 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.223 0.223 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.174 0.221 dbcsr_copy 1998 11.9 0.062 0.063 0.205 0.206 qs_init_subsys 1 2.0 0.001 0.001 0.199 0.199 qs_env_setup 1 3.0 0.000 0.000 0.197 0.198 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.197 0.198 pw_env_rebuild 1 5.0 0.000 0.000 0.197 0.198 pw_grid_setup 4 6.0 0.000 0.000 0.190 0.190 pw_grid_setup_internal 4 7.0 0.002 0.002 0.190 0.190 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.187 0.187 cp_fm_diag_elpa_base 50 14.0 0.176 0.177 0.187 0.187 dbcsr_sort_data 836 15.5 0.174 0.175 0.174 0.175 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.164 0.165 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.164 0.165 rs_pw_transfer_RS2PW_50 116 11.6 0.114 0.114 0.155 0.162 arnoldi_extremal 116 11.4 0.001 0.001 0.162 0.162 make_images_pack 4300 15.4 0.150 0.150 0.161 0.161 arnoldi_normal_ev 116 12.4 0.002 0.002 0.161 0.161 dbcsr_make_dense 1732 13.9 0.007 0.007 0.156 0.157 dbcsr_make_undense 1732 13.9 0.116 0.118 0.156 0.156 pw_axpy 580 10.6 0.156 0.156 0.156 0.156 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.098 0.100 0.152 0.153 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.153 0.153 dbcsr_add_d 1679 12.8 0.002 0.002 0.141 0.143 dbcsr_add_anytype 1679 13.8 0.049 0.051 0.139 0.141 pw_grid_sort 4 8.0 0.101 0.102 0.138 0.139 dbcsr_sort_indices 12734 16.5 0.131 0.132 0.131 0.132 dbcsr_copy_into_existing 22 7.9 0.124 0.125 0.125 0.125 mp_alltoall_d11v 1863 14.0 0.123 0.124 0.123 0.124 dbcsr_iterator_stop 32884 15.9 0.085 0.111 0.093 0.119 build_core_ppnl 11 7.9 0.117 0.117 0.117 0.117 ot_scf_init 11 7.9 0.001 0.001 0.115 0.116 rs_pw_transfer_PW2RS_50 116 14.3 0.090 0.091 0.116 0.116 build_subspace 116 13.4 0.007 0.007 0.114 0.114 mp_alltoall_i22 621 13.8 0.060 0.107 0.060 0.107 mp_sum_d 4052 12.0 0.098 0.102 0.098 0.102 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.100 0.100 dbcsr_iterator_start 32884 15.9 0.083 0.083 0.097 0.097 integrate_v_core_rspace 11 7.9 0.038 0.038 0.095 0.095 dbcsr_desymmetrize_deep 153 12.3 0.038 0.038 0.089 0.091 dbcsr_make_index_exist 30356 15.9 0.087 0.087 0.087 0.087 dbcsr_make_untransposed_blocks 2581 13.3 0.073 0.075 0.082 0.085 calculate_first_density_matrix 1 7.0 0.000 0.000 0.082 0.082 build_neighbor_lists_sab_all 11 7.9 0.081 0.082 0.081 0.082 dbcsr_data_copy_aa2 1313 15.0 0.077 0.077 0.077 0.077 quick_finalize 5906 16.6 0.039 0.039 0.075 0.075 dbcsr_reserve_blocks 728 14.3 0.064 0.065 0.073 0.073 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.068 0.069 setup_buffer_matrices 4300 14.4 0.014 0.014 0.066 0.066 setup_rec_index_2d 4300 14.4 0.065 0.066 0.065 0.066 dbcsr_data_release 163936 16.1 0.060 0.061 0.060 0.061 dbcsr_destroy 29353 14.1 0.040 0.040 0.058 0.059 dbcsr_new_transposed 933 13.3 0.013 0.013 0.053 0.054 pw_zero 116 10.6 0.047 0.052 0.047 0.052 dbcsr_data_new 94531 15.6 0.050 0.052 0.050 0.052 tree_to_linear_d 461 15.4 0.051 0.051 0.051 0.051 dbcsr_add_wm_from_matrix 431 12.9 0.017 0.018 0.050 0.050 build_neighbor_lists_sab_orb 11 7.9 0.050 0.050 0.050 0.050 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.049 0.050 make_images_sizes 4300 15.4 0.005 0.005 0.045 0.049 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.045 0.046 dbcsr_make_index_list 6450 14.4 0.045 0.045 0.045 0.045 mp_alltoall_i44 4300 16.4 0.041 0.044 0.041 0.044 copy_fm_to_dbcsr_bc 176 12.2 0.020 0.020 0.043 0.044 calculate_ecore_overlap 22 5.9 0.001 0.001 0.039 0.043 md_write_output 11 3.9 0.019 0.038 0.022 0.043 md_output 10 3.0 0.000 0.000 0.022 0.042 mp_sum_dm 460 4.9 0.022 0.041 0.022 0.041 dbcsr_set 4138 14.9 0.004 0.004 0.041 0.041 pw_grid_assign 4 8.0 0.040 0.040 0.040 0.041 mp_allgather_i34 2150 14.4 0.031 0.039 0.031 0.039 update_particle_set 20 4.0 0.000 0.000 0.019 0.038 sort_shells 4 9.0 0.037 0.037 0.037 0.037 dbcsr_zero 4236 15.8 0.037 0.037 0.037 0.037 dbcsr_work_destroy_all 10973 15.8 0.024 0.024 0.036 0.036 dbcsr_work_create 10973 14.9 0.025 0.025 0.035 0.035 rs_pw_transfer_RS2PW_20 116 11.6 0.025 0.025 0.033 0.034 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.033 0.034 dbcsr_fill_wm_from_matrix 431 13.9 0.028 0.029 0.030 0.030 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.023 0.030 0.030 copy_dbcsr_to_fm_bc 153 12.3 0.028 0.028 0.029 0.029 dbcsr_make_dists_dense 1859 13.7 0.023 0.023 0.028 0.028 dbcsr_matrix_vector_mult_local 1666 15.0 0.022 0.022 0.026 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.024 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.012 0.012 0.023 0.023 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.021 0.021 cp_fm_create 225 11.7 0.021 0.021 0.021 0.021 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.021 0.021 qs_rho_rebuild 11 8.9 0.000 0.000 0.021 0.021 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.020 0.020 dbcsr_redistribute 139 14.6 0.008 0.008 0.017 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.017 0.016 0.017 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 grid_create_task_list 11 9.9 0.015 0.016 0.015 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 multiply_cannon_metrocomm1 4300 15.4 0.008 0.008 0.014 0.015 mp_irecv_iv 11758 16.4 0.015 0.015 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 multiply_cannon_metrocomm2 2150 15.4 0.008 0.008 0.015 0.015 dbcsr_iterator_seek 32884 16.9 0.014 0.015 0.014 0.015 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.015 0.015 merge_index 4231 15.9 0.013 0.014 0.013 0.014 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.014 0.014 mp_sum_dv 6489 15.2 0.013 0.014 0.013 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 dbcsr_scale_by_vector_anytype 205 11.2 0.012 0.012 0.013 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 create_fast_row_vec_access_d 1666 16.0 0.008 0.009 0.012 0.012 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 parser_read_line 2733 4.0 0.001 0.001 0.010 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.010 0.010 parser_read_line_low 5 5.0 0.004 0.007 0.010 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.010 0.010 mp_isend_iv 11758 16.4 0.010 0.010 0.010 0.010 pw_grid_remap 4 8.0 0.007 0.007 0.009 0.009 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.008 0.009 0.009 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.009 broadcast_input_information 5 6.0 0.000 0.000 0.005 0.008 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.008 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.008 transpose_index_local 933 14.3 0.002 0.002 0.008 0.008 dbcsr_make_index_local_row 6450 14.4 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 12888 16.5 0.007 0.007 0.007 0.007 mp_alltoall_i11v 1557 13.9 0.007 0.007 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.007 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 mp_bcast_i 105 3.0 0.003 0.007 0.003 0.007 rs_grid_zero 11 8.9 0.006 0.007 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 mp_isend_dv 3202 16.6 0.006 0.007 0.006 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.006 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.006 mp_isendrecv_dv 950 13.9 0.006 0.006 0.006 0.006 mp_bcast_b 1781 13.7 0.004 0.006 0.004 0.006 pw_poisson_rebuild 116 11.3 0.006 0.006 0.006 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 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 external_control 115 7.1 0.001 0.001 0.003 0.005 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.003 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_bcast_av 544 1.0 0.001 0.001 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_sum_iv 262 11.4 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 cp_fm_scale_and_add 24 9.0 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 mp_irecv_dv 3202 16.6 0.003 0.003 0.003 0.003 mp_sum_im3 4 9.0 0.002 0.002 0.002 0.002 mp_bcast_am 5 7.0 0.002 0.002 0.002 0.002 create_replicated_col_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 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 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 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 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 mp_maxloc_dv 1089 1.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 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_comm_free 474 12.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_bcast_iv 29 3.9 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 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 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 mp_max_i 406 1.6 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm3 4300 15.4 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 restraint_control 11 3.9 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 cp_fm_release 230 11.4 0.000 0.001 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 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 rot_ana 1 3.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- SIRIUS 7.0.0, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.0 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: -550.50556087859422 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.015 165.278 165.278 qs_mol_dyn_low 1 2.0 0.004 0.004 164.846 164.846 qs_forces 11 3.9 0.001 0.001 164.792 164.792 qs_energies 11 4.9 0.001 0.001 144.277 144.277 scf_env_do_scf 11 5.9 0.001 0.001 130.445 130.445 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 118.538 118.538 velocity_verlet 10 3.0 0.001 0.001 101.030 101.030 rebuild_ks_matrix 116 8.3 0.001 0.001 76.581 76.581 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 76.580 76.580 sum_up_and_integrate 116 10.3 0.184 0.184 70.623 70.623 integrate_v_rspace 116 11.3 0.068 0.068 70.439 70.439 grid_integrate_task_list 116 12.3 68.453 68.453 68.453 68.453 qs_rho_update_rho 116 7.6 0.001 0.001 63.760 63.760 calculate_rho_elec 116 8.6 0.756 0.756 63.760 63.760 qs_ks_update_qs_env 116 7.6 0.001 0.001 61.687 61.687 grid_collocate_task_list 116 9.6 59.869 59.869 59.869 59.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.327 15.327 init_scf_loop 11 6.9 0.000 0.000 11.866 11.866 init_scf_run 11 5.9 0.001 0.001 7.637 7.637 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.637 7.637 wfi_extrapolate 11 7.9 0.001 0.001 6.945 6.945 dbcsr_multiply_generic 2150 12.4 0.105 0.105 5.931 5.931 pw_transfer 1403 11.6 0.098 0.098 5.810 5.810 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.651 5.651 qs_scf_new_mos 105 7.5 0.001 0.001 5.645 5.645 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.644 5.644 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 5.591 5.591 prepare_preconditioner 11 7.9 0.000 0.000 5.196 5.196 make_preconditioner 11 8.9 0.000 0.000 5.196 5.196 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.186 5.186 ot_scf_mini 105 9.5 0.003 0.003 5.118 5.118 fft_wrap_pw1pw2_140 475 13.2 0.195 0.195 4.944 4.944 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.918 4.918 fft3d_s 1172 14.6 3.441 3.441 3.449 3.449 density_rs2pw 116 9.6 0.007 0.007 3.135 3.135 cp_fm_cholesky_invert 11 10.9 3.133 3.133 3.133 3.133 ot_mini 105 10.5 0.001 0.001 3.078 3.078 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.863 2.863 build_core_ppl_forces 11 5.9 2.552 2.552 2.552 2.552 qs_create_task_list 11 7.9 0.000 0.000 2.542 2.542 generate_qs_task_list 11 8.9 2.028 2.028 2.542 2.542 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.477 2.477 make_m2s 4300 13.4 0.048 0.048 2.451 2.451 multiply_cannon 2150 13.4 0.179 0.179 2.412 2.412 pw_poisson_solve 116 10.3 0.791 0.791 2.127 2.127 multiply_cannon_loop 2150 14.4 0.018 0.018 2.038 2.038 multiply_cannon_multrec 2150 15.4 2.005 2.005 2.019 2.019 potential_pw2rs 116 12.3 0.034 0.034 1.918 1.918 qs_ot_get_derivative 105 11.5 0.001 0.001 1.833 1.833 make_images 4300 14.4 0.578 0.578 1.574 1.574 qs_vxc_create 116 10.3 0.002 0.002 1.477 1.477 xc_vxc_pw_create 116 11.3 0.710 0.710 1.475 1.475 build_core_ppl 11 7.9 1.322 1.322 1.322 1.322 build_kinetic_matrix_low 22 6.9 1.232 1.232 1.308 1.308 build_overlap_matrix_low 22 6.9 1.189 1.189 1.265 1.265 ot_diis_step 105 11.5 0.004 0.004 1.243 1.243 pw_scatter_s 580 15.2 1.242 1.242 1.242 1.242 cp_gemm 81 9.0 0.000 0.000 1.226 1.226 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.225 1.225 cp_fm_gemm 81 11.0 1.225 1.225 1.225 1.225 pw_integral_ab 116 11.3 1.193 1.193 1.193 1.193 dbcsr_complete_redistribute 329 12.2 0.622 0.622 1.110 1.110 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.953 0.953 apply_single 116 13.6 0.000 0.000 0.952 0.952 dbcsr_make_dense_low 5450 15.5 0.047 0.047 0.880 0.880 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.875 0.875 qs_ot_get_p 116 10.4 0.001 0.001 0.872 0.872 make_dense_data 5450 16.5 0.731 0.731 0.820 0.820 cp_fm_cholesky_decompose 22 10.9 0.817 0.817 0.817 0.817 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.765 0.765 dbcsr_make_images_dense 3718 14.7 0.020 0.020 0.732 0.732 xc_functional_eval 116 13.3 0.720 0.720 0.720 0.720 build_core_ppnl_forces 11 5.9 0.706 0.706 0.706 0.706 dbcsr_dot_sd 1166 11.9 0.669 0.669 0.672 0.672 pw_gather_s 591 14.1 0.664 0.664 0.664 0.664 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.659 0.659 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.624 0.624 calculate_dm_sparse 116 9.5 0.001 0.001 0.618 0.618 hybrid_alltoall_any 4453 16.3 0.463 0.463 0.557 0.557 make_images_data 4300 15.4 0.043 0.043 0.552 0.552 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.546 0.546 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.544 0.544 dbcsr_finalize 4839 13.7 0.051 0.051 0.540 0.540 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.526 0.526 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.490 0.490 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.490 0.490 rs_pw_transfer 950 11.9 0.010 0.010 0.483 0.483 distribute_tasks 11 9.9 0.482 0.482 0.482 0.482 fft_wrap_pw1pw2_50 232 14.0 0.023 0.023 0.457 0.457 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.431 0.431 calculate_ptrace_kp 232 9.3 0.001 0.001 0.430 0.430 dbcsr_merge_all 4231 14.9 0.115 0.115 0.422 0.422 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.404 0.404 dbcsr_copy 1998 11.9 0.071 0.071 0.395 0.395 qs_init_subsys 1 2.0 0.001 0.001 0.393 0.393 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.391 0.391 qs_env_setup 1 3.0 0.000 0.000 0.389 0.389 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.389 0.389 pw_env_rebuild 1 5.0 0.000 0.000 0.389 0.389 pw_grid_setup 4 6.0 0.000 0.000 0.384 0.384 pw_grid_setup_internal 4 7.0 0.004 0.004 0.384 0.384 make_basis_sm 11 9.8 0.000 0.000 0.344 0.344 cp_fm_upper_to_full 72 14.2 0.338 0.338 0.338 0.338 reorthogonalize_vectors 10 9.0 0.000 0.000 0.313 0.313 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.310 0.310 pw_copy 928 12.7 0.308 0.308 0.308 0.308 dbcsr_copy_into_existing 22 7.9 0.304 0.304 0.304 0.304 pw_grid_sort 4 8.0 0.235 0.235 0.303 0.303 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.193 0.193 0.298 0.298 calculate_rho_core 11 7.9 0.138 0.138 0.281 0.281 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.280 0.280 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.269 0.269 mp_alltoall_d11v 1863 14.0 0.259 0.259 0.259 0.259 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.257 0.257 dbcsr_create_new 24197 14.8 0.164 0.164 0.257 0.257 dbcsr_sort_indices 10595 16.4 0.238 0.238 0.238 0.238 dbcsr_make_dense 1732 13.9 0.008 0.008 0.237 0.237 dbcsr_make_undense 1732 13.9 0.180 0.180 0.228 0.228 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.221 0.221 quick_finalize 4592 16.4 0.041 0.041 0.214 0.214 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.211 0.211 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.209 0.209 cp_fm_diag_elpa_base 50 14.0 0.196 0.196 0.208 0.208 rs_pw_transfer_RS2PW_140 127 11.5 0.192 0.192 0.192 0.192 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 0.183 0.183 dbcsr_add_anytype 1679 13.8 0.056 0.056 0.181 0.181 dbcsr_desymmetrize_deep 153 12.3 0.074 0.074 0.174 0.174 build_neighbor_lists_sab_all 11 7.9 0.169 0.169 0.169 0.169 pw_axpy 580 10.6 0.164 0.164 0.164 0.164 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 0.161 0.161 0.161 0.161 fft_wrap_pw1pw2_20 232 14.0 0.006 0.006 0.151 0.151 dbcsr_reserve_blocks 728 14.3 0.127 0.127 0.143 0.143 dbcsr_iterator_start 31025 15.8 0.116 0.116 0.129 0.129 build_core_ppnl 11 7.9 0.126 0.126 0.126 0.126 tree_to_linear_d 461 15.4 0.124 0.124 0.124 0.124 make_images_pack 4300 15.4 0.108 0.108 0.122 0.122 ot_scf_init 11 7.9 0.001 0.001 0.116 0.116 build_subspace 116 13.4 0.007 0.007 0.112 0.112 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.106 0.106 calculate_first_density_matrix 1 7.0 0.000 0.000 0.096 0.096 build_neighbor_lists_sab_orb 11 7.9 0.095 0.095 0.095 0.095 dbcsr_make_untransposed_blocks 2581 13.3 0.077 0.077 0.091 0.091 integrate_v_core_rspace 11 7.9 0.073 0.073 0.089 0.089 dbcsr_make_index_exist 24197 15.8 0.080 0.080 0.080 0.080 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.077 0.077 pw_grid_assign 4 8.0 0.076 0.076 0.076 0.076 dbcsr_data_release 159792 16.0 0.076 0.076 0.076 0.076 dbcsr_iterator_stop 31025 15.8 0.066 0.066 0.074 0.074 sort_shells 4 9.0 0.068 0.068 0.068 0.068 setup_rec_index_2d 4300 14.4 0.066 0.066 0.066 0.066 copy_fm_to_dbcsr_bc 176 12.2 0.022 0.022 0.065 0.065 dbcsr_new_transposed 933 13.3 0.016 0.016 0.065 0.065 dbcsr_destroy 23194 14.0 0.034 0.034 0.061 0.061 dbcsr_work_destroy_all 8823 15.7 0.037 0.037 0.060 0.060 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.060 0.060 dbcsr_data_new 99428 15.4 0.060 0.060 0.060 0.060 dbcsr_work_create 8823 14.7 0.041 0.041 0.059 0.059 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.057 0.057 dbcsr_mm_csr_init 2150 15.4 0.037 0.037 0.053 0.053 cp_fm_create 225 11.7 0.052 0.052 0.052 0.052 setup_buffer_matrices 4300 14.4 0.010 0.010 0.051 0.051 copy_dbcsr_to_fm_bc 153 12.3 0.046 0.046 0.047 0.047 dbcsr_set 4138 14.9 0.004 0.004 0.045 0.045 dbcsr_make_index_list 4300 14.4 0.044 0.044 0.044 0.044 pw_zero 116 10.6 0.044 0.044 0.044 0.044 md_write_output 11 3.9 0.039 0.039 0.044 0.044 md_output 10 3.0 0.000 0.000 0.042 0.042 dbcsr_zero 4236 15.8 0.042 0.042 0.042 0.042 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 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 rs_pw_transfer_RS2PW_50 116 11.6 0.038 0.038 0.038 0.038 rs_pw_transfer_PW2RS_50 116 14.3 0.034 0.034 0.034 0.034 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.032 0.032 grid_create_task_list 11 9.9 0.031 0.031 0.031 0.031 dbcsr_make_dists_dense 1859 13.7 0.026 0.026 0.031 0.031 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.030 0.030 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 dbcsr_fill_wm_from_matrix 431 13.9 0.023 0.023 0.025 0.025 dbcsr_scale_by_vector_anytype 205 11.2 0.024 0.024 0.025 0.025 mp_irecv_iv 8556 16.4 0.025 0.025 0.025 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.021 0.021 create_qs_kind_set 1 2.0 0.000 0.000 0.021 0.021 read_qs_kind 2 3.0 0.013 0.013 0.021 0.021 make_images_sizes 4300 15.4 0.004 0.004 0.020 0.020 dbcsr_redistribute 139 14.6 0.013 0.013 0.020 0.020 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.017 0.017 mp_waitall_1 51600 16.9 0.017 0.017 0.017 0.017 mp_alltoall_i44 4300 16.4 0.016 0.016 0.016 0.016 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.016 0.016 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.002 0.002 0.015 0.015 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.014 0.014 merge_index 4231 15.9 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 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_iterator_seek 31025 16.8 0.013 0.013 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 cp_fm_triangular_multiply 11 10.8 0.012 0.012 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.010 0.010 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 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_sum_l 10302 13.4 0.008 0.008 0.008 0.008 parser_read_line 2733 4.0 0.001 0.001 0.008 0.008 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 get_fft_scratch 1172 15.6 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 dbcsr_make_dbcsr_index 10738 16.3 0.007 0.007 0.007 0.007 parser_read_line_low 5 5.0 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 mp_isend_iv 8556 16.4 0.006 0.006 0.006 0.006 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 mp_sum_d 3593 12.1 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 cp_fm_to_fm_matrix 21 7.9 0.004 0.004 0.004 0.004 mp_allgather_i34 2150 14.4 0.004 0.004 0.004 0.004 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 rs_grid_zero 11 8.9 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.003 0.003 0.003 0.003 DGKS_ortho_d 1550 14.0 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 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 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_sum_dv 6489 15.2 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 scf_c_write_parameters 1 3.0 0.002 0.002 0.002 0.002 mp_cart_create 158 13.2 0.002 0.002 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 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 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 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_comm_free 470 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 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 mp_bcast_av 525 1.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 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 18.4 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 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 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 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 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 15.4 0.000 0.000 0.000 0.000 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 build_fist_neighbor_lists 1 6.0 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 1053 1.0 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_sum_dm 460 4.9 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 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 atom_int_setup 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 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087858240 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.017 161.489 161.489 qs_mol_dyn_low 1 2.0 0.005 0.005 161.044 161.044 qs_forces 11 3.9 0.001 0.001 160.971 160.971 qs_energies 11 4.9 0.001 0.001 140.366 140.366 scf_env_do_scf 11 5.9 0.001 0.001 127.651 127.651 scf_env_do_scf_inner_loop 105 6.5 0.013 0.013 119.322 119.322 velocity_verlet 10 3.0 0.001 0.001 97.292 97.292 rebuild_ks_matrix 116 8.3 0.001 0.001 77.331 77.331 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 77.330 77.330 sum_up_and_integrate 116 10.3 0.192 0.192 71.345 71.345 integrate_v_rspace 116 11.3 0.072 0.072 71.153 71.153 grid_integrate_task_list 116 12.3 69.167 69.167 69.167 69.167 qs_rho_update_rho 116 7.6 0.001 0.001 64.287 64.287 calculate_rho_elec 116 8.6 0.759 0.759 64.286 64.286 qs_ks_update_qs_env 116 7.6 0.001 0.001 62.309 62.309 grid_collocate_task_list 116 9.6 60.313 60.313 60.313 60.313 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.456 15.456 init_scf_loop 11 6.9 0.000 0.000 8.289 8.289 init_scf_run 11 5.9 0.001 0.001 6.782 6.782 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.782 6.782 wfi_extrapolate 11 7.9 0.001 0.001 6.119 6.119 pw_transfer 1403 11.6 0.102 0.102 5.917 5.917 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.710 5.710 dbcsr_multiply_generic 2150 12.4 0.105 0.105 5.697 5.697 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.690 5.690 qs_scf_new_mos 105 7.5 0.001 0.001 5.407 5.407 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.406 5.406 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.147 5.147 fft_wrap_pw1pw2_140 475 13.2 0.199 0.199 5.057 5.057 ot_scf_mini 105 9.5 0.003 0.003 4.887 4.887 fft3d_s 1172 14.6 3.501 3.501 3.508 3.508 density_rs2pw 116 9.6 0.007 0.007 3.214 3.214 ot_mini 105 10.5 0.001 0.001 2.986 2.986 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.916 2.916 qs_create_task_list 11 7.9 0.000 0.000 2.580 2.580 generate_qs_task_list 11 8.9 2.064 2.064 2.580 2.580 build_core_ppl_forces 11 5.9 2.531 2.531 2.531 2.531 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.473 2.473 multiply_cannon 2150 13.4 0.177 0.177 2.401 2.401 make_m2s 4300 13.4 0.048 0.048 2.236 2.236 pw_poisson_solve 116 10.3 0.810 0.810 2.166 2.166 multiply_cannon_loop 2150 14.4 0.017 0.017 2.035 2.035 multiply_cannon_multrec 2150 15.4 2.002 2.002 2.017 2.017 potential_pw2rs 116 12.3 0.035 0.035 1.914 1.914 qs_ot_get_derivative 105 11.5 0.001 0.001 1.759 1.759 prepare_preconditioner 11 7.9 0.000 0.000 1.546 1.546 make_preconditioner 11 8.9 0.000 0.000 1.546 1.546 qs_vxc_create 116 10.3 0.002 0.002 1.479 1.479 xc_vxc_pw_create 116 11.3 0.711 0.711 1.477 1.477 dbcsr_complete_redistribute 329 12.2 1.056 1.056 1.396 1.396 build_core_ppl 11 7.9 1.339 1.339 1.339 1.339 make_images 4300 14.4 0.573 0.573 1.324 1.324 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.315 1.315 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.284 1.284 build_kinetic_matrix_low 22 6.9 1.200 1.200 1.278 1.278 build_overlap_matrix_low 22 6.9 1.194 1.194 1.273 1.273 pw_scatter_s 580 15.2 1.251 1.251 1.251 1.251 ot_diis_step 105 11.5 0.005 0.005 1.225 1.225 pw_integral_ab 116 11.3 1.208 1.208 1.208 1.208 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.029 1.029 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.939 0.939 apply_single 116 13.6 0.000 0.000 0.938 0.938 dbcsr_make_dense_low 5450 15.5 0.048 0.048 0.918 0.918 make_dense_data 5450 16.5 0.774 0.774 0.858 0.858 qs_ot_get_p 116 10.4 0.001 0.001 0.790 0.790 dbcsr_make_images_dense 3718 14.7 0.020 0.020 0.769 0.769 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.765 0.765 xc_functional_eval 116 13.3 0.720 0.720 0.720 0.720 build_core_ppnl_forces 11 5.9 0.719 0.719 0.719 0.719 pw_gather_s 591 14.1 0.691 0.691 0.691 0.691 dbcsr_dot_sd 1166 11.9 0.672 0.672 0.673 0.673 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.623 0.623 calculate_dm_sparse 116 9.5 0.001 0.001 0.611 0.611 dbcsr_finalize 4839 13.7 0.047 0.047 0.547 0.547 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.529 0.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.504 0.504 rs_pw_transfer 950 11.9 0.011 0.011 0.494 0.494 distribute_tasks 11 9.9 0.484 0.484 0.484 0.484 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.482 0.482 fft_wrap_pw1pw2_50 232 14.0 0.022 0.022 0.441 0.441 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.432 0.432 dbcsr_merge_all 4231 14.9 0.113 0.113 0.432 0.432 calculate_ptrace_kp 232 9.3 0.001 0.001 0.432 0.432 qs_init_subsys 1 2.0 0.001 0.001 0.402 0.402 qs_env_setup 1 3.0 0.000 0.000 0.398 0.398 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.398 0.398 pw_env_rebuild 1 5.0 0.000 0.000 0.398 0.398 pw_grid_setup 4 6.0 0.000 0.000 0.392 0.392 pw_grid_setup_internal 4 7.0 0.004 0.004 0.392 0.392 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.380 0.380 dbcsr_copy 1998 11.9 0.072 0.072 0.364 0.364 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.340 0.340 make_images_data 4300 15.4 0.015 0.015 0.323 0.323 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.319 0.319 pw_copy 928 12.7 0.316 0.316 0.316 0.316 pw_grid_sort 4 8.0 0.242 0.242 0.311 0.311 mp_alltoall_d11v 4921 17.0 0.309 0.309 0.309 0.309 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.199 0.199 0.305 0.305 calculate_rho_core 11 7.9 0.142 0.142 0.296 0.296 hybrid_alltoall_any 4453 16.3 0.007 0.007 0.293 0.293 dbcsr_copy_into_existing 22 7.9 0.272 0.272 0.273 0.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.263 0.263 dbcsr_create_new 24197 14.8 0.157 0.157 0.245 0.245 dbcsr_sort_indices 10595 16.4 0.240 0.240 0.240 0.240 dbcsr_make_dense 1732 13.9 0.008 0.008 0.236 0.236 dbcsr_make_undense 1732 13.9 0.181 0.181 0.228 0.228 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.222 0.222 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.219 0.219 quick_finalize 4592 16.4 0.038 0.038 0.213 0.213 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.207 0.207 rs_pw_transfer_RS2PW_140 127 11.5 0.199 0.199 0.199 0.199 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.197 0.197 rs_pw_transfer_PW2RS_140 127 13.9 0.192 0.192 0.192 0.192 dbcsr_add_d 1679 12.8 0.002 0.002 0.178 0.178 dbcsr_add_anytype 1679 13.8 0.055 0.055 0.176 0.176 build_neighbor_lists_sab_all 11 7.9 0.174 0.174 0.174 0.174 pw_axpy 580 10.6 0.168 0.168 0.168 0.168 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.166 0.166 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.166 0.166 dbcsr_data_copy_aa2 1313 15.0 0.159 0.159 0.159 0.159 arnoldi_extremal 116 11.4 0.001 0.001 0.158 0.158 make_basis_sm 11 9.8 0.000 0.000 0.158 0.158 arnoldi_normal_ev 116 12.4 0.003 0.003 0.157 0.157 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.153 0.153 cp_fm_syevd 50 13.0 0.149 0.149 0.150 0.150 cp_fm_cholesky_invert 11 10.9 0.146 0.146 0.146 0.146 reorthogonalize_vectors 10 9.0 0.000 0.000 0.144 0.144 dbcsr_reserve_blocks 728 14.3 0.127 0.127 0.143 0.143 tree_to_linear_d 461 15.4 0.139 0.139 0.139 0.139 copy_fm_to_dbcsr_bc 176 12.2 0.092 0.092 0.131 0.131 build_core_ppnl 11 7.9 0.126 0.126 0.126 0.126 dbcsr_iterator_start 31025 15.8 0.110 0.110 0.124 0.124 make_images_pack 4300 15.4 0.109 0.109 0.122 0.122 copy_dbcsr_to_fm_bc 153 12.3 0.118 0.118 0.119 0.119 ot_scf_init 11 7.9 0.001 0.001 0.113 0.113 build_subspace 116 13.4 0.007 0.007 0.108 0.108 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.103 0.103 build_neighbor_lists_sab_orb 11 7.9 0.099 0.099 0.099 0.099 dbcsr_desymmetrize_deep 153 12.3 0.076 0.076 0.099 0.099 dbcsr_make_untransposed_blocks 2581 13.3 0.078 0.078 0.093 0.093 integrate_v_core_rspace 11 7.9 0.074 0.074 0.091 0.091 cp_fm_cholesky_decompose 22 10.9 0.081 0.081 0.081 0.081 pw_grid_assign 4 8.0 0.077 0.077 0.077 0.077 dbcsr_data_release 159792 16.0 0.077 0.077 0.077 0.077 dbcsr_make_index_exist 24197 15.8 0.076 0.076 0.076 0.076 calculate_first_density_matrix 1 7.0 0.000 0.000 0.075 0.075 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.073 0.073 dbcsr_iterator_stop 31025 15.8 0.065 0.065 0.072 0.072 sort_shells 4 9.0 0.069 0.069 0.069 0.069 setup_rec_index_2d 4300 14.4 0.066 0.066 0.066 0.066 dbcsr_new_transposed 933 13.3 0.017 0.017 0.063 0.063 md_write_output 11 3.9 0.039 0.039 0.062 0.062 dbcsr_data_new 99428 15.4 0.061 0.061 0.061 0.061 dbcsr_work_destroy_all 8823 15.7 0.038 0.038 0.061 0.061 md_output 10 3.0 0.000 0.000 0.061 0.061 dbcsr_destroy 23194 14.0 0.034 0.034 0.061 0.061 dbcsr_work_create 8823 14.7 0.041 0.041 0.059 0.059 dbcsr_add_wm_from_matrix 431 12.9 0.026 0.026 0.059 0.059 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.057 0.057 cp_fm_create 225 11.7 0.055 0.055 0.055 0.055 dbcsr_mm_csr_init 2150 15.4 0.037 0.037 0.054 0.054 setup_buffer_matrices 4300 14.4 0.011 0.011 0.049 0.049 dbcsr_set 4138 14.9 0.004 0.004 0.046 0.046 pw_zero 116 10.6 0.045 0.045 0.045 0.045 dbcsr_make_index_list 4300 14.4 0.044 0.044 0.044 0.044 dbcsr_zero 4236 15.8 0.042 0.042 0.042 0.042 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.039 0.039 qs_rho_rebuild 11 8.9 0.000 0.000 0.039 0.039 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.038 0.038 rs_pw_transfer_RS2PW_50 116 11.6 0.038 0.038 0.038 0.038 cp_fm_upper_to_full 22 12.4 0.037 0.037 0.037 0.037 rs_pw_transfer_PW2RS_50 116 14.3 0.035 0.035 0.035 0.035 cp_gemm 81 9.0 0.000 0.000 0.032 0.032 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.032 0.032 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.032 0.032 cp_fm_gemm 81 11.0 0.032 0.032 0.032 0.032 grid_create_task_list 11 9.9 0.031 0.031 0.031 0.031 dbcsr_make_dists_dense 1859 13.7 0.025 0.025 0.030 0.030 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.030 0.030 mp_alltoall_i11v 4921 16.1 0.029 0.029 0.029 0.029 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 dbcsr_fill_wm_from_matrix 431 13.9 0.025 0.025 0.027 0.027 dbcsr_scale_by_vector_anytype 205 11.2 0.025 0.025 0.025 0.025 write_trajectory 44 4.9 0.001 0.001 0.023 0.023 write_particle_coordinates 11 5.9 0.022 0.022 0.022 0.022 create_qs_kind_set 1 2.0 0.000 0.000 0.021 0.021 read_qs_kind 2 3.0 0.013 0.013 0.021 0.021 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.020 0.020 dbcsr_redistribute 139 14.6 0.012 0.012 0.018 0.018 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.016 0.016 compute_evals 116 13.4 0.015 0.015 0.015 0.015 pw_scale 116 10.3 0.015 0.015 0.015 0.015 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.015 0.015 arnoldi_init 116 13.4 0.002 0.002 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 merge_index 4231 15.9 0.014 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.013 0.013 0.013 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.013 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 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 rs_pw_transfer_RS2PW_20 116 11.6 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 10738 16.3 0.008 0.008 0.008 0.008 parser_read_line 2733 4.0 0.001 0.001 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 parser_read_line_low 5 5.0 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 make_images_sizes 4300 15.4 0.004 0.004 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 cp_fm_to_fm_matrix 71 12.2 0.005 0.005 0.005 0.005 dbcsr_get_data_size_used 4523 15.0 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 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 topology_control 1 2.0 0.001 0.001 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 0.003 0.003 0.004 0.004 rs_grid_zero 11 8.9 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.001 0.001 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 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 0.002 0.002 0.002 0.002 mp_sum_l 10302 13.4 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 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_ecore_overlap 22 5.9 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 mp_sum_d 3591 12.1 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 topology_generate_bond 1 4.0 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_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 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 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 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 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 update_input 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 pw_create 373 12.8 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 15.4 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 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 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 restraint_control 11 3.9 0.000 0.000 0.001 0.001 topology_connectivity_pack 1 3.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 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 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 setup_velocities 1 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 init_qs_kind_set 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 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 init_qs_kind 2 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 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=133.759000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=151.476000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=158.523000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=165.278000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=161.489000, yerr=0.0 Timings for H2O-32.inp psmp-8x1: runtime 134 sec psmp-4x2: runtime 151 sec psmp-2x4: runtime 159 sec psmp-1x8: runtime 165 sec ssmp-1x8: runtime 161 sec Mean runtime: 154.1 sec Max deviation: 20.3 sec (13.2%) Summary: Runtime varied by 13.2% (threshold: 15.0%) Status: OK EndDate: 2020-12-05 11:57:25+00:00