StartDate: 2020-09-20 21:54:39+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: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay 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-2cbfda4-buildargs-68b329d Sending build context to Docker daemon 71.17kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 2824499428fc Step 3/9 : WORKDIR /workspace ---> Running in cfff8a041a8b Removing intermediate container cfff8a041a8b ---> cfdd59cadf9e Step 4/9 : COPY ./scripts/install_basics.sh . ---> 3499be12caac Step 5/9 : RUN ./install_basics.sh ---> Running in 1a47ea3b5b9a Installing Ubuntu packages... perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LANG = "en_US.UTF-8" are supported and installed on your system. perl: warning: Falling back to the standard locale ("C"). 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 ... 16595 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) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. done. Cloning cp2k repository... done. Removing intermediate container 1a47ea3b5b9a ---> ec508e03430a Step 6/9 : COPY ./scripts/install_scaling.sh . ---> af0171480d43 Step 7/9 : RUN ./install_scaling.sh ---> Running in 90b9e4f85209 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 ... 16631 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_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './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_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 90b9e4f85209 ---> 65d25254ae36 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_scaling.sh ./ ---> 8588c8298d80 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_scaling.sh"] ---> Running in 7ce39d56bac9 Removing intermediate container 7ce39d56bac9 ---> 87987d307206 Successfully built 87987d307206 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-scaling-arch-132:gittree-2e4426d-buildargs-4c1b8df Pushing image cp2k-scaling... done. #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== 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: -550.50556087858433 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.008 136.087 136.089 qs_mol_dyn_low 1 2.0 0.005 0.005 135.881 135.887 qs_forces 11 3.9 0.001 0.002 135.828 135.828 qs_energies 11 4.9 0.001 0.001 128.925 128.926 scf_env_do_scf 11 5.9 0.001 0.001 116.160 116.160 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 109.556 109.557 qs_rho_update_rho 116 7.6 0.001 0.001 89.537 89.538 calculate_rho_elec 116 8.6 84.713 85.170 89.536 89.537 velocity_verlet 10 3.0 0.001 0.001 80.482 80.488 rebuild_ks_matrix 116 8.3 0.001 0.001 29.900 29.903 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.017 29.900 29.902 qs_ks_update_qs_env 116 7.6 0.001 0.001 26.090 26.091 sum_up_and_integrate 116 10.3 0.033 0.034 25.961 25.972 integrate_v_rspace_low 116 11.3 22.214 22.518 25.928 25.940 init_scf_run 11 5.9 0.000 0.001 10.022 10.022 scf_env_initial_rho_setup 11 6.9 0.000 0.000 10.022 10.022 wfi_extrapolate 11 7.9 0.001 0.001 9.150 9.150 init_scf_loop 11 6.9 0.000 0.000 6.593 6.594 dbcsr_multiply_generic 2150 12.4 0.102 0.104 6.191 6.212 pw_transfer 1403 11.6 0.081 0.083 5.990 6.038 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 5.787 5.835 qs_scf_new_mos 105 7.5 0.001 0.001 5.234 5.242 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.233 5.242 fft_wrap_pw1pw2_140 475 13.2 0.418 0.432 5.144 5.201 density_rs2pw 116 9.6 0.007 0.008 4.404 4.798 ot_scf_mini 105 9.5 0.002 0.002 4.763 4.765 fft3d_ps 1171 14.6 2.785 2.863 3.943 3.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.883 3.884 prepare_preconditioner 11 7.9 0.000 0.000 3.667 3.669 make_preconditioner 11 8.9 0.000 0.000 3.667 3.669 multiply_cannon 2150 13.4 0.169 0.171 3.515 3.621 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.580 3.595 cp_fm_cholesky_invert 11 10.9 3.259 3.269 3.259 3.269 multiply_cannon_loop 2150 14.4 0.073 0.074 3.080 3.094 rs_pw_transfer 950 11.9 0.013 0.014 2.596 3.054 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.872 3.009 ot_mini 105 10.5 0.001 0.001 2.822 2.824 potential_pw2rs 116 12.3 0.008 0.009 2.593 2.598 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.280 2.280 multiply_cannon_multrec 8600 15.4 1.947 1.979 1.960 1.991 make_m2s 4300 13.4 0.057 0.058 1.870 1.917 rs_pw_transfer_RS2PW_140 127 11.5 0.317 0.327 1.343 1.797 qs_ot_get_derivative 105 11.5 0.001 0.001 1.738 1.740 mp_waitany 3048 13.7 1.254 1.712 1.254 1.712 build_core_ppl_forces 11 5.9 1.566 1.655 1.566 1.655 mp_waitall_1 91634 16.6 1.541 1.649 1.541 1.649 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.425 1.471 make_images 4300 14.4 0.178 0.180 1.365 1.404 cp_gemm 81 9.0 0.000 0.000 1.370 1.372 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.369 1.371 cp_fm_gemm 81 11.0 1.369 1.371 1.369 1.371 ot_diis_step 105 11.5 0.004 0.004 1.077 1.077 rs_distribute_matrix 127 12.1 0.154 0.167 0.804 1.072 mp_alltoall_d11v 2106 13.8 0.795 1.058 0.795 1.058 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.015 1.019 apply_single 116 13.6 0.000 0.000 1.014 1.018 build_core_ppl 11 7.9 0.910 0.949 0.910 0.949 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.788 0.858 rs_pw_transfer_PW2RS_140 127 13.9 0.377 0.389 0.792 0.805 multiply_cannon_metrocomm3 8600 15.4 0.024 0.024 0.753 0.779 qs_vxc_create 116 10.3 0.002 0.002 0.726 0.751 xc_vxc_pw_create 116 11.3 0.092 0.096 0.724 0.750 pw_scatter_p 580 15.2 0.737 0.740 0.737 0.740 qs_ot_get_p 116 10.4 0.001 0.001 0.732 0.734 mp_alltoall_z22v 1171 16.6 0.613 0.685 0.613 0.685 build_kinetic_matrix_low 22 6.9 0.623 0.663 0.635 0.675 build_overlap_matrix_low 22 6.9 0.609 0.649 0.621 0.661 pw_gather_p 591 14.1 0.626 0.639 0.626 0.639 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.617 0.619 x_to_yz 580 16.1 0.306 0.322 0.593 0.604 make_images_data 4300 15.4 0.049 0.052 0.563 0.600 yz_to_x 591 15.1 0.224 0.244 0.551 0.583 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 0.556 0.578 dbcsr_finalize 5314 13.6 0.042 0.043 0.495 0.557 xc_functional_eval 116 13.3 0.523 0.547 0.523 0.547 mp_sum_d 4062 12.0 0.352 0.545 0.352 0.545 calculate_dm_sparse 116 9.5 0.001 0.001 0.529 0.541 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.525 0.526 pw_poisson_solve 116 10.3 0.161 0.161 0.514 0.514 hybrid_alltoall_any 4453 16.3 0.113 0.216 0.467 0.505 qs_create_task_list 11 7.9 0.000 0.000 0.487 0.492 generate_qs_task_list 11 8.9 0.281 0.299 0.487 0.492 dbcsr_merge_all 2873 14.7 0.160 0.205 0.422 0.484 fft_wrap_pw1pw2_50 232 14.0 0.039 0.041 0.462 0.473 build_core_ppnl_forces 11 5.9 0.422 0.463 0.422 0.463 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.444 0.445 calculate_w_matrix_ot 11 6.9 0.000 0.001 0.444 0.445 dbcsr_make_dense_low 7309 15.5 0.042 0.043 0.388 0.397 dbcsr_make_images_dense 3718 14.7 0.032 0.032 0.382 0.391 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.377 0.378 calculate_rho_core 11 7.9 0.026 0.029 0.293 0.365 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.350 0.351 make_dense_data 7309 16.5 0.263 0.272 0.328 0.337 make_images_pack 4300 15.4 0.300 0.309 0.311 0.320 make_basis_sm 11 9.8 0.000 0.000 0.317 0.320 rs_grid_zero 602 10.7 0.312 0.316 0.312 0.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.314 0.315 calculate_ecore_overlap 22 5.9 0.000 0.000 0.147 0.303 reorthogonalize_vectors 10 9.0 0.000 0.000 0.289 0.291 pw_copy 928 12.7 0.286 0.288 0.286 0.288 qs_ot_p2m_diag 50 11.0 0.009 0.009 0.285 0.285 dbcsr_complete_redistribute 329 12.2 0.102 0.110 0.253 0.265 multiply_cannon_metrocomm1 8600 15.4 0.010 0.011 0.218 0.242 distribute_tasks 11 9.9 0.074 0.076 0.206 0.229 mp_sum_l 10232 13.5 0.205 0.222 0.205 0.222 dbcsr_create_new 30483 14.9 0.145 0.146 0.214 0.216 pw_integral_ab 116 11.3 0.194 0.195 0.212 0.215 rs_pw_transfer_PW2RS_50 116 14.3 0.101 0.102 0.185 0.198 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.193 0.198 rs_scatter_matrix 116 9.6 0.085 0.094 0.195 0.197 mp_allgather_i34 2150 14.4 0.096 0.186 0.096 0.186 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.178 0.178 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.154 0.165 make_images_sizes 4300 15.4 0.005 0.005 0.134 0.161 arnoldi_extremal 116 11.4 0.001 0.001 0.160 0.160 arnoldi_normal_ev 116 12.4 0.002 0.002 0.159 0.160 rs_pw_transfer_RS2PW_50 116 11.6 0.086 0.088 0.154 0.158 mp_alltoall_i44 4300 16.4 0.129 0.156 0.129 0.156 pw_axpy 580 10.6 0.153 0.154 0.153 0.154 cp_fm_cholesky_decompose 22 10.9 0.141 0.151 0.141 0.151 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.150 0.150 cp_fm_diag_elpa_base 50 14.0 0.145 0.146 0.150 0.150 fft_wrap_pw1pw2_20 232 14.0 0.010 0.010 0.138 0.147 dbcsr_dot_sd 1166 11.9 0.095 0.098 0.142 0.147 ot_scf_init 11 7.9 0.001 0.001 0.128 0.130 tree_to_linear_d 936 14.8 0.116 0.125 0.116 0.125 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.121 0.123 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.117 0.122 build_core_ppnl 11 7.9 0.111 0.120 0.111 0.120 dbcsr_add_d 1679 12.8 0.002 0.002 0.118 0.120 dbcsr_add_anytype 1679 13.8 0.038 0.038 0.116 0.118 build_subspace 116 13.4 0.007 0.007 0.111 0.111 dbcsr_make_dense 1732 13.9 0.008 0.008 0.105 0.107 dbcsr_data_copy_aa2 1079 14.1 0.098 0.106 0.098 0.106 dbcsr_special_finalize 6450 15.4 0.016 0.017 0.103 0.105 dbcsr_make_undense 1732 13.9 0.066 0.066 0.102 0.103 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.099 0.100 dbcsr_copy 2009 11.9 0.059 0.061 0.092 0.094 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.080 0.093 dbcsr_iterator_start 32895 15.9 0.077 0.078 0.089 0.090 calculate_first_density_matrix 1 7.0 0.000 0.000 0.084 0.085 integrate_v_core_rspace 11 7.9 0.010 0.011 0.083 0.084 dbcsr_make_untransposed_blocks 2581 13.3 0.065 0.071 0.073 0.080 dbcsr_destroy 29480 14.1 0.041 0.041 0.071 0.078 load_balance_distributed 11 10.9 0.000 0.000 0.053 0.077 cp_fm_upper_to_full 72 14.2 0.064 0.076 0.064 0.076 compute_load_list 22 11.9 0.022 0.023 0.051 0.076 quick_finalize 7759 16.2 0.030 0.030 0.073 0.075 dbcsr_data_release 153716 16.1 0.065 0.072 0.065 0.072 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.071 0.071 calculate_ptrace_kp 232 9.3 0.001 0.001 0.070 0.071 get_current_loads 110 11.7 0.015 0.016 0.045 0.069 create_local_tasks 11 10.9 0.032 0.039 0.063 0.065 mp_alltoall_i22 621 13.8 0.054 0.064 0.054 0.064 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.063 0.064 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.059 0.062 dbcsr_iterator_stop 32895 15.9 0.051 0.052 0.058 0.059 topology_control 1 2.0 0.020 0.020 0.056 0.056 create_qs_kind_set 1 2.0 0.000 0.000 0.056 0.056 read_qs_kind 2 3.0 0.013 0.014 0.056 0.056 qs_init_subsys 1 2.0 0.001 0.001 0.055 0.055 dbcsr_make_index_exist 30483 15.9 0.053 0.054 0.053 0.054 mp_alltoall_l 121 12.6 0.030 0.054 0.030 0.054 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.053 0.053 qs_env_setup 1 3.0 0.000 0.000 0.053 0.053 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 setup_buffer_matrices 4300 14.4 0.013 0.014 0.051 0.052 mp_sum_dm 460 4.9 0.044 0.051 0.044 0.051 dbcsr_mm_csr_init 2150 15.4 0.033 0.034 0.049 0.050 multiply_cannon_metrocomm4 6450 15.4 0.023 0.024 0.048 0.049 dbcsr_sort_indices 13198 16.5 0.045 0.049 0.045 0.049 pw_zero 116 10.6 0.048 0.048 0.048 0.048 md_write_output 11 3.9 0.005 0.040 0.007 0.047 dbcsr_data_new 82451 15.7 0.046 0.047 0.046 0.047 md_output 10 3.0 0.000 0.000 0.008 0.047 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.030 0.031 0.045 0.046 setup_rec_index_2d 4300 14.4 0.045 0.046 0.045 0.046 pw_grid_setup 4 6.0 0.000 0.000 0.045 0.045 pw_grid_setup_internal 4 7.0 0.001 0.001 0.045 0.045 dbcsr_desymmetrize_deep 153 12.3 0.014 0.017 0.042 0.044 dbcsr_new_transposed 933 13.3 0.010 0.010 0.043 0.044 parser_read_line 2733 4.0 0.001 0.001 0.043 0.043 update_particle_set 20 4.0 0.000 0.000 0.037 0.042 parser_read_line_low 5 5.0 0.006 0.037 0.042 0.042 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.023 0.041 0.042 dbcsr_add_wm_from_matrix 431 12.9 0.003 0.003 0.039 0.042 merge_index 2873 15.7 0.040 0.041 0.040 0.041 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.039 0.041 broadcast_input_information 5 6.0 0.000 0.000 0.036 0.040 mp_isend_dv 18259 16.3 0.036 0.040 0.036 0.040 dbcsr_fill_wm_from_matrix 431 13.9 0.034 0.037 0.036 0.038 mp_bcast_i 105 3.0 0.032 0.037 0.032 0.037 dbcsr_set 4138 14.9 0.004 0.004 0.035 0.035 fft_wrap_pw1pw2_10 232 14.0 0.003 0.004 0.032 0.035 connectivity_control 1 3.0 0.000 0.000 0.035 0.035 mp_alltoall_l11v 11 11.9 0.031 0.034 0.031 0.034 connectivity_control_check_ele 1 4.0 0.034 0.034 0.034 0.034 dbcsr_zero 4236 15.8 0.031 0.032 0.031 0.032 pw_grid_sort 4 8.0 0.021 0.022 0.031 0.032 multiply_cannon_metrocomm2 4300 15.4 0.013 0.014 0.028 0.029 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.026 0.028 mp_sum_dv 6489 15.2 0.025 0.028 0.025 0.028 mp_bcast_b 1781 13.7 0.019 0.027 0.019 0.027 dbcsr_make_dists_dense 1859 13.7 0.021 0.021 0.026 0.026 dbcsr_switch_data_area 18430 16.4 0.017 0.017 0.024 0.025 dbcsr_make_index_list 6450 14.4 0.024 0.025 0.024 0.025 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.014 0.023 0.024 dbcsr_reserve_blocks 728 14.3 0.019 0.020 0.022 0.024 external_control 115 7.1 0.000 0.001 0.015 0.023 dbcsr_work_create 11448 14.8 0.016 0.016 0.022 0.022 dbcsr_merge_single_wm 836 14.5 0.008 0.008 0.022 0.022 mp_isendrecv_dv 4872 14.0 0.021 0.022 0.021 0.022 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.022 0.022 build_neighbor_lists_sab_all 11 7.9 0.019 0.020 0.019 0.020 arnoldi_init 116 13.4 0.002 0.002 0.019 0.020 mp_isend_iv 22059 16.4 0.019 0.020 0.019 0.020 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.015 0.019 0.019 get_fft_scratch 1172 15.6 0.019 0.019 0.019 0.019 atom_ppint_setup 2 9.0 0.019 0.019 0.019 0.019 dbcsr_redistribute 139 14.6 0.005 0.005 0.017 0.018 dbcsr_copy_into_existing 22 7.9 0.017 0.017 0.017 0.018 dbcsr_work_destroy_all 11448 15.7 0.013 0.014 0.017 0.017 mp_sum_b 3751 13.7 0.017 0.017 0.017 0.017 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.015 0.017 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.014 0.015 0.015 0.016 mp_irecv_dv 18766 16.3 0.013 0.015 0.013 0.015 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.014 0.015 build_neighbor_lists_sab_orb 11 7.9 0.013 0.014 0.013 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 fft3d_s 1 2.0 0.000 0.000 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 multiply_cannon_multrec_finali 2150 16.4 0.004 0.004 0.013 0.013 fill_hash_tables 2150 16.4 0.012 0.013 0.012 0.013 cp_fm_create 225 11.7 0.012 0.013 0.012 0.013 dbcsr_iterator_seek 32895 16.9 0.012 0.013 0.012 0.013 dbcsr_sort_data 836 15.5 0.012 0.012 0.012 0.012 dbcsr_cholesky_invert 11 12.9 0.006 0.007 0.012 0.012 mp_irecv_iv 22070 16.4 0.010 0.011 0.010 0.011 mp_cart_create 158 13.2 0.010 0.011 0.010 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.011 0.011 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.011 0.011 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.010 0.008 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 create_fast_row_vec_access_d 1666 16.0 0.006 0.006 0.010 0.010 dbcsr_make_dbcsr_index 13363 16.4 0.009 0.010 0.009 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.008 0.009 0.009 0.010 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 pw_grid_assign 4 8.0 0.009 0.009 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 load_balance_replicated 11 10.9 0.002 0.002 0.009 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.009 0.007 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.008 0.006 0.008 mp_sum_iv 262 11.4 0.007 0.008 0.007 0.008 mp_bcast_dv 1666 16.0 0.006 0.008 0.006 0.008 mp_max_l 22 1.8 0.007 0.007 0.007 0.007 write_trajectory 44 4.9 0.001 0.001 0.002 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 qs_rho_rebuild 11 8.9 0.000 0.001 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.007 dbcsr_get_data_size_used 4998 14.8 0.007 0.007 0.007 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 0.007 mp_maxloc_dv 1113 1.0 0.006 0.007 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.006 write_particle_coordinates 11 5.9 0.001 0.006 0.001 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 mp_bcast_av 556 1.0 0.002 0.002 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.004 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.005 mp_cart_sub 308 13.3 0.004 0.005 0.004 0.005 transpose_index_local 933 14.3 0.003 0.003 0.004 0.005 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 dbcsr_scale_by_vector_anytype 205 11.2 0.003 0.003 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 3882 14.1 0.004 0.004 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.004 0.003 0.004 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.000 0.003 0.001 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 mp_irecv_dm3 1016 13.7 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 cp_fm_release 230 11.4 0.001 0.003 0.001 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_max_i 399 1.6 0.002 0.003 0.002 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.002 0.003 0.002 0.003 mp_rank_compare 1171 15.6 0.002 0.003 0.002 0.003 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.002 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.001 0.002 0.002 mp_comm_dup 8 6.5 0.002 0.002 0.002 0.002 scf_c_write_parameters 1 3.0 0.000 0.002 0.000 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 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 mp_bcast_iv 25 4.2 0.001 0.002 0.001 0.002 optimize_load_list 11 11.9 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 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 dbcsr_mm_sched_finalize 2150 18.4 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_bcast_i3 11 12.9 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 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 scf_env_release 3 4.0 0.000 0.000 0.000 0.001 destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 release_fast_vec_access 3332 15.0 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 topology_generate_bond_3 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 build_fist_neighbor_lists 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 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 mp_sum_i 12 4.6 0.000 0.001 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.001 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 mp_sum_root_iv 11 12.9 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 mp_max_rv 1 2.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_sum_lm3 1 2.0 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 setup_velocities 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: -550.50556087859331 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 156.997 156.998 qs_mol_dyn_low 1 2.0 0.005 0.005 156.848 156.852 qs_forces 11 3.9 0.001 0.001 156.796 156.797 qs_energies 11 4.9 0.001 0.001 149.171 149.171 scf_env_do_scf 11 5.9 0.001 0.001 134.107 134.107 scf_env_do_scf_inner_loop 105 6.5 0.007 0.013 127.275 127.275 qs_rho_update_rho 116 7.6 0.001 0.001 106.786 106.787 calculate_rho_elec 116 8.6 96.144 102.351 106.785 106.786 velocity_verlet 10 3.0 0.001 0.001 91.857 91.867 rebuild_ks_matrix 116 8.3 0.001 0.001 31.904 31.909 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.018 31.904 31.909 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.115 28.121 sum_up_and_integrate 116 10.3 0.053 0.053 26.603 27.433 integrate_v_rspace_low 116 11.3 23.767 24.598 26.550 27.379 density_rs2pw 116 9.6 0.007 0.007 10.457 18.182 rs_pw_transfer 950 11.9 0.014 0.014 8.193 15.972 mp_waitall_1 71650 16.7 7.747 15.521 7.747 15.521 rs_pw_transfer_RS2PW_140 127 11.5 0.524 0.549 7.044 14.808 init_scf_run 11 5.9 0.000 0.001 11.712 11.712 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.712 11.712 wfi_extrapolate 11 7.9 0.001 0.001 10.659 10.659 dbcsr_multiply_generic 2150 12.4 0.101 0.103 7.249 8.613 init_scf_loop 11 6.9 0.000 0.000 6.817 6.818 pw_transfer 1403 11.6 0.087 0.088 6.733 6.738 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.520 6.524 fft_wrap_pw1pw2_140 475 13.2 0.433 0.435 5.752 5.757 qs_scf_new_mos 105 7.5 0.001 0.001 5.509 5.514 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.508 5.513 ot_scf_mini 105 9.5 0.002 0.003 5.017 5.021 fft3d_ps 1171 14.6 2.989 2.997 4.570 4.574 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.915 3.915 prepare_preconditioner 11 7.9 0.000 0.000 3.710 3.712 make_preconditioner 11 8.9 0.000 0.000 3.710 3.712 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.654 3.694 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.556 3.597 multiply_cannon 2150 13.4 0.177 0.178 3.250 3.581 cp_fm_cholesky_invert 11 10.9 3.086 3.091 3.086 3.091 ot_mini 105 10.5 0.001 0.001 2.962 2.965 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.862 2.863 potential_pw2rs 116 12.3 0.012 0.012 2.745 2.745 multiply_cannon_loop 2150 14.4 0.043 0.045 2.698 2.705 mp_sum_l 10232 13.5 1.023 2.399 1.023 2.399 make_m2s 4300 13.4 0.051 0.052 2.209 2.381 multiply_cannon_multrec 4300 15.4 2.306 2.335 2.319 2.349 build_core_ppl_forces 11 5.9 1.912 1.988 1.912 1.988 qs_ot_get_derivative 105 11.5 0.001 0.001 1.830 1.832 make_images 4300 14.4 0.346 0.379 1.661 1.816 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.742 1.784 cp_gemm 81 9.0 0.000 0.000 1.360 1.362 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.360 1.361 cp_fm_gemm 81 11.0 1.359 1.361 1.359 1.361 ot_diis_step 105 11.5 0.004 0.004 1.126 1.126 build_core_ppl 11 7.9 1.056 1.100 1.056 1.100 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.030 1.032 apply_single 116 13.6 0.000 0.001 1.030 1.032 make_images_data 4300 15.4 0.047 0.048 0.778 0.992 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.975 0.990 mp_alltoall_z22v 1171 16.6 0.929 0.935 0.929 0.935 hybrid_alltoall_any 4453 16.3 0.159 0.323 0.693 0.898 build_kinetic_matrix_low 22 6.9 0.854 0.862 0.875 0.885 build_overlap_matrix_low 22 6.9 0.832 0.842 0.853 0.863 qs_vxc_create 116 10.3 0.002 0.002 0.849 0.856 xc_vxc_pw_create 116 11.3 0.184 0.185 0.847 0.853 x_to_yz 580 16.1 0.351 0.354 0.810 0.822 qs_ot_get_p 116 10.4 0.001 0.001 0.777 0.781 yz_to_x 591 15.1 0.286 0.287 0.756 0.767 pw_scatter_p 580 15.2 0.765 0.767 0.765 0.767 rs_pw_transfer_PW2RS_140 127 13.9 0.489 0.492 0.756 0.758 pw_poisson_solve 116 10.3 0.236 0.239 0.736 0.736 qs_create_task_list 11 7.9 0.000 0.000 0.648 0.696 generate_qs_task_list 11 8.9 0.543 0.589 0.648 0.696 pw_gather_p 591 14.1 0.685 0.687 0.685 0.687 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 0.662 0.665 xc_rho_set_and_dset_create 116 12.3 0.003 0.004 0.614 0.616 xc_functional_eval 116 13.3 0.577 0.578 0.577 0.578 fft_wrap_pw1pw2_50 232 14.0 0.042 0.042 0.565 0.570 calculate_dm_sparse 116 9.5 0.001 0.001 0.559 0.562 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.536 0.538 mp_allgather_i34 2150 14.4 0.209 0.532 0.209 0.532 build_core_ppnl_forces 11 5.9 0.504 0.528 0.504 0.528 dbcsr_make_dense_low 5450 15.5 0.033 0.034 0.470 0.483 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.463 0.464 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.463 0.464 dbcsr_complete_redistribute 329 12.2 0.187 0.194 0.421 0.453 make_dense_data 5450 16.5 0.366 0.377 0.422 0.435 dbcsr_make_images_dense 3718 14.7 0.023 0.024 0.419 0.433 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.428 0.429 mp_sum_d 4054 12.0 0.251 0.398 0.251 0.398 calculate_rho_core 11 7.9 0.050 0.052 0.315 0.375 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.372 0.373 pw_integral_ab 116 11.3 0.331 0.331 0.351 0.354 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.333 0.335 make_basis_sm 11 9.8 0.000 0.000 0.331 0.332 dbcsr_finalize 5303 13.6 0.053 0.054 0.314 0.320 qs_ot_p2m_diag 50 11.0 0.015 0.016 0.305 0.306 pw_copy 928 12.7 0.302 0.304 0.302 0.304 reorthogonalize_vectors 10 9.0 0.000 0.000 0.299 0.300 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.291 0.297 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.261 0.285 make_images_pack 4300 15.4 0.223 0.239 0.235 0.250 calculate_ecore_overlap 22 5.9 0.001 0.001 0.100 0.244 dbcsr_merge_all 4695 14.8 0.096 0.097 0.232 0.237 multiply_cannon_metrocomm1 4300 15.4 0.009 0.010 0.215 0.234 dbcsr_create_new 24197 14.8 0.145 0.147 0.225 0.229 dbcsr_dot_sd 1166 11.9 0.178 0.180 0.215 0.220 cp_fm_cholesky_decompose 22 10.9 0.182 0.198 0.182 0.198 make_images_sizes 4300 15.4 0.005 0.005 0.137 0.197 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.196 0.196 mp_alltoall_i44 4300 16.4 0.132 0.192 0.132 0.192 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.185 0.191 arnoldi_extremal 116 11.4 0.001 0.001 0.172 0.173 arnoldi_normal_ev 116 12.4 0.002 0.002 0.171 0.172 rs_grid_zero 475 9.6 0.169 0.171 0.169 0.171 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.147 0.171 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.162 0.162 rs_pw_transfer_RS2PW_50 116 11.6 0.092 0.094 0.150 0.162 cp_fm_diag_elpa_base 50 14.0 0.156 0.158 0.162 0.162 pw_axpy 580 10.6 0.158 0.159 0.158 0.159 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.156 0.157 dbcsr_copy 1998 11.9 0.064 0.065 0.145 0.148 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.145 0.147 cp_fm_upper_to_full 72 14.2 0.106 0.142 0.106 0.142 rs_pw_transfer_PW2RS_50 116 14.3 0.088 0.090 0.137 0.139 dbcsr_make_dense 1732 13.9 0.007 0.008 0.137 0.138 dbcsr_add_d 1679 12.8 0.002 0.002 0.133 0.136 dbcsr_make_undense 1732 13.9 0.094 0.094 0.133 0.135 dbcsr_add_anytype 1679 13.8 0.045 0.047 0.131 0.134 ot_scf_init 11 7.9 0.001 0.001 0.127 0.129 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.124 0.125 calculate_ptrace_kp 232 9.3 0.001 0.001 0.123 0.125 build_core_ppnl 11 7.9 0.112 0.120 0.112 0.120 build_subspace 116 13.4 0.007 0.007 0.119 0.119 distribute_tasks 11 9.9 0.104 0.107 0.104 0.107 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.105 0.105 qs_init_subsys 1 2.0 0.001 0.001 0.103 0.103 qs_env_setup 1 3.0 0.000 0.000 0.101 0.102 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.101 0.102 pw_env_rebuild 1 5.0 0.000 0.000 0.101 0.102 dbcsr_special_finalize 4300 15.4 0.010 0.010 0.097 0.099 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.097 0.099 mp_alltoall_i22 621 13.8 0.071 0.097 0.071 0.097 mp_alltoall_d11v 1863 14.0 0.088 0.095 0.088 0.095 multiply_cannon_metrocomm3 4300 15.4 0.007 0.008 0.085 0.094 pw_grid_setup 4 6.0 0.000 0.000 0.093 0.093 pw_grid_setup_internal 4 7.0 0.001 0.001 0.093 0.093 integrate_v_core_rspace 11 7.9 0.018 0.018 0.087 0.088 dbcsr_iterator_start 31025 15.8 0.073 0.074 0.085 0.087 quick_finalize 4592 16.4 0.037 0.039 0.085 0.087 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.086 dbcsr_make_untransposed_blocks 2581 13.3 0.075 0.076 0.084 0.086 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.054 0.057 0.082 0.085 dbcsr_data_copy_aa2 2401 15.2 0.069 0.073 0.069 0.073 dbcsr_make_index_exist 24197 15.8 0.067 0.068 0.067 0.068 pw_grid_sort 4 8.0 0.047 0.047 0.066 0.066 dbcsr_sort_indices 10595 16.4 0.063 0.065 0.063 0.065 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.064 0.065 dbcsr_copy_into_existing 22 7.9 0.061 0.062 0.061 0.063 dbcsr_destroy 23194 14.0 0.036 0.037 0.059 0.062 dbcsr_iterator_stop 31025 15.8 0.052 0.054 0.060 0.062 dbcsr_data_release 135334 15.9 0.058 0.061 0.058 0.061 dbcsr_desymmetrize_deep 153 12.3 0.022 0.023 0.059 0.060 pw_zero 116 10.6 0.055 0.058 0.055 0.058 setup_rec_index_2d 4300 14.4 0.052 0.053 0.052 0.053 dbcsr_add_wm_from_matrix 431 12.9 0.011 0.013 0.049 0.053 dbcsr_new_transposed 933 13.3 0.011 0.011 0.049 0.050 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.050 0.050 setup_buffer_matrices 4300 14.4 0.011 0.011 0.047 0.047 dbcsr_data_new 74970 15.5 0.047 0.047 0.047 0.047 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.046 0.047 md_write_output 11 3.9 0.010 0.040 0.012 0.045 md_output 10 3.0 0.000 0.000 0.012 0.044 mp_sum_dm 460 4.9 0.033 0.043 0.033 0.043 dbcsr_reserve_blocks 728 14.3 0.036 0.036 0.041 0.041 build_neighbor_lists_sab_all 11 7.9 0.040 0.041 0.040 0.041 dbcsr_set 4138 14.9 0.004 0.004 0.040 0.041 update_particle_set 20 4.0 0.000 0.000 0.030 0.040 dbcsr_fill_wm_from_matrix 431 13.9 0.035 0.037 0.036 0.038 dbcsr_zero 4236 15.8 0.037 0.037 0.037 0.037 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.036 0.037 tree_to_linear_d 925 14.8 0.035 0.036 0.035 0.036 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.022 0.035 0.036 rs_pw_transfer_RS2PW_20 116 11.6 0.021 0.021 0.034 0.035 copy_fm_to_dbcsr_bc 176 12.2 0.019 0.019 0.034 0.035 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.027 0.030 dbcsr_make_dists_dense 1859 13.7 0.023 0.023 0.028 0.029 mp_isend_dv 8578 16.8 0.022 0.028 0.022 0.028 dbcsr_make_index_list 4300 14.4 0.028 0.028 0.028 0.028 merge_index 4695 15.8 0.026 0.027 0.026 0.027 build_neighbor_lists_sab_orb 11 7.9 0.026 0.027 0.026 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.027 read_qs_kind 2 3.0 0.013 0.014 0.026 0.027 dbcsr_work_destroy_all 9287 15.6 0.017 0.017 0.024 0.025 dbcsr_work_create 9287 14.6 0.017 0.018 0.025 0.025 mp_isendrecv_dv 2850 13.9 0.015 0.025 0.015 0.025 mp_sum_dv 6489 15.2 0.023 0.025 0.023 0.025 dbcsr_matrix_vector_mult_local 1666 15.0 0.018 0.019 0.022 0.022 arnoldi_init 116 13.4 0.002 0.002 0.020 0.022 copy_dbcsr_to_fm_bc 153 12.3 0.021 0.021 0.021 0.022 multiply_cannon_metrocomm2 2150 15.4 0.008 0.008 0.020 0.020 pw_grid_assign 4 8.0 0.020 0.020 0.020 0.020 mp_bcast_b 1781 13.7 0.013 0.019 0.013 0.019 sort_shells 4 9.0 0.019 0.019 0.019 0.019 dbcsr_redistribute 139 14.6 0.006 0.006 0.018 0.018 dbcsr_switch_data_area 13404 16.2 0.012 0.013 0.017 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 multiply_cannon_metrocomm4 2150 15.4 0.007 0.007 0.016 0.016 cp_fm_create 225 11.7 0.014 0.016 0.014 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 pw_scale 116 10.3 0.015 0.015 0.015 0.015 mp_isend_iv 12856 16.4 0.013 0.015 0.013 0.015 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.013 0.014 parser_read_line 2733 4.0 0.001 0.001 0.014 0.014 multiply_cannon_multrec_finali 2150 16.4 0.003 0.004 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 mp_cart_create 158 13.2 0.010 0.014 0.010 0.014 dbcsr_iterator_seek 31025 16.8 0.012 0.013 0.012 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.010 0.013 0.010 0.013 parser_read_line_low 5 5.0 0.004 0.008 0.012 0.013 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.012 0.013 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.013 0.013 qs_rho_rebuild 11 8.9 0.000 0.000 0.012 0.013 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.012 0.012 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.012 0.012 mp_irecv_iv 12856 16.4 0.007 0.012 0.007 0.012 external_control 115 7.1 0.000 0.001 0.009 0.012 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.011 0.012 create_fast_row_vec_access_d 1666 16.0 0.008 0.008 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.009 0.011 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.010 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.010 0.010 0.010 mp_sum_iv 262 11.4 0.008 0.010 0.008 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.007 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.008 0.007 0.008 cp_fm_triangular_multiply 11 10.8 0.007 0.008 0.007 0.008 dbcsr_scale_by_vector_anytype 205 11.2 0.007 0.007 0.008 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.007 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.006 0.007 0.008 mp_bcast_i 105 3.0 0.005 0.007 0.005 0.007 mp_bcast_dv 1666 16.0 0.004 0.007 0.004 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.007 0.006 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 transpose_index_local 933 14.3 0.003 0.003 0.006 0.006 mp_max_l 22 1.8 0.004 0.006 0.004 0.006 cp_fm_init_random 1 8.0 0.005 0.006 0.006 0.006 mp_irecv_dv 8836 16.8 0.004 0.006 0.004 0.006 get_fft_scratch 1172 15.6 0.005 0.005 0.005 0.005 pw_grid_remap 4 8.0 0.004 0.004 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.005 0.005 write_trajectory 44 4.9 0.001 0.002 0.002 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 mp_bcast_am 5 7.0 0.003 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_hadamard_product 98 13.0 0.002 0.003 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_bcast_av 536 1.0 0.002 0.002 0.003 0.004 mp_cart_sub 308 13.3 0.003 0.004 0.003 0.004 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.003 create_replicated_col_vec_from 116 13.4 0.001 0.001 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 mp_comm_dup 8 6.5 0.002 0.003 0.002 0.003 mp_max_i 407 1.6 0.002 0.003 0.002 0.003 mp_environ_c 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_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 scf_c_write_parameters 1 3.0 0.001 0.003 0.001 0.003 mp_maxloc_dv 1073 1.0 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 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 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 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.001 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 scf_env_release 3 4.0 0.000 0.000 0.001 0.002 destroy_preconditioner 1 3.0 0.000 0.000 0.001 0.002 cp_fm_to_fm_matrix 21 7.9 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 33 3.7 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 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 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 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 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 coordinate_control 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 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 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.001 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 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 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 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 : 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: -550.50556087858661 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 160.153 160.153 qs_mol_dyn_low 1 2.0 0.004 0.004 159.911 159.914 qs_forces 11 3.9 0.001 0.001 159.861 159.861 qs_energies 11 4.9 0.001 0.001 151.791 151.791 scf_env_do_scf 11 5.9 0.001 0.001 135.529 135.529 scf_env_do_scf_inner_loop 105 6.5 0.009 0.013 128.439 128.439 qs_rho_update_rho 116 7.6 0.001 0.001 109.489 109.489 calculate_rho_elec 116 8.6 104.740 105.017 109.488 109.488 velocity_verlet 10 3.0 0.001 0.001 94.514 94.533 rebuild_ks_matrix 116 8.3 0.001 0.001 30.149 30.150 qs_ks_build_kohn_sham_matrix 116 9.3 0.018 0.018 30.149 30.149 qs_ks_update_qs_env 116 7.6 0.001 0.001 26.675 26.678 sum_up_and_integrate 116 10.3 0.095 0.095 24.946 25.148 integrate_v_rspace_low 116 11.3 22.103 22.305 24.851 25.053 init_scf_run 11 5.9 0.000 0.001 11.930 11.930 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.930 11.930 wfi_extrapolate 11 7.9 0.001 0.001 10.879 10.879 init_scf_loop 11 6.9 0.000 0.000 7.066 7.066 pw_transfer 1403 11.6 0.092 0.093 6.921 6.928 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.703 6.710 dbcsr_multiply_generic 2150 12.4 0.104 0.104 6.274 6.477 fft_wrap_pw1pw2_140 475 13.2 0.431 0.433 5.945 5.947 qs_scf_new_mos 105 7.5 0.001 0.001 5.453 5.453 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.452 5.452 density_rs2pw 116 9.6 0.007 0.007 4.662 4.935 ot_scf_mini 105 9.5 0.003 0.003 4.934 4.935 fft3d_ps 1171 14.6 2.933 2.937 4.660 4.679 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.352 4.360 prepare_preconditioner 11 7.9 0.000 0.000 4.126 4.129 make_preconditioner 11 8.9 0.000 0.000 4.126 4.129 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.923 3.971 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.832 3.832 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.699 3.699 cp_fm_cholesky_invert 11 10.9 3.047 3.047 3.047 3.047 ot_mini 105 10.5 0.001 0.001 2.889 2.890 potential_pw2rs 116 12.3 0.019 0.019 2.702 2.702 make_m2s 4300 13.4 0.055 0.056 2.664 2.672 multiply_cannon 2150 13.4 0.185 0.186 2.487 2.494 rs_pw_transfer 950 11.9 0.013 0.014 2.160 2.450 build_core_ppl_forces 11 5.9 2.194 2.210 2.194 2.210 multiply_cannon_loop 2150 14.4 0.038 0.038 2.059 2.061 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.016 2.025 multiply_cannon_multrec 4300 15.4 1.976 1.978 1.989 1.991 make_images 4300 14.4 0.474 0.476 1.871 1.875 qs_ot_get_derivative 105 11.5 0.001 0.001 1.848 1.848 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.640 1.640 rs_pw_transfer_RS2PW_140 127 11.5 0.607 0.621 1.110 1.409 mp_waitall_1 61150 16.8 1.055 1.332 1.055 1.332 qs_create_task_list 11 7.9 0.000 0.000 1.285 1.295 generate_qs_task_list 11 8.9 1.060 1.069 1.285 1.295 cp_gemm 81 9.0 0.000 0.000 1.292 1.294 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.291 1.294 cp_fm_gemm 81 11.0 1.291 1.294 1.291 1.294 mp_alltoall_z22v 1171 16.6 1.234 1.242 1.234 1.242 pw_poisson_solve 116 10.3 0.414 0.415 1.187 1.187 build_core_ppl 11 7.9 1.155 1.166 1.155 1.166 build_kinetic_matrix_low 22 6.9 1.039 1.044 1.079 1.084 build_overlap_matrix_low 22 6.9 1.021 1.025 1.060 1.064 qs_vxc_create 116 10.3 0.002 0.002 1.040 1.043 xc_vxc_pw_create 116 11.3 0.360 0.360 1.038 1.041 ot_diis_step 105 11.5 0.004 0.005 1.037 1.037 x_to_yz 580 16.1 0.254 0.261 0.893 0.903 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.872 0.874 apply_single 116 13.6 0.000 0.000 0.872 0.874 qs_ot_get_p 116 10.4 0.001 0.001 0.843 0.846 yz_to_x 591 15.1 0.223 0.224 0.818 0.822 pw_gather_p 591 14.1 0.772 0.779 0.772 0.779 pw_scatter_p 580 15.2 0.771 0.774 0.771 0.774 make_images_data 4300 15.4 0.048 0.049 0.731 0.731 dbcsr_complete_redistribute 329 12.2 0.331 0.336 0.676 0.719 dbcsr_make_dense_low 7309 15.5 0.043 0.044 0.688 0.693 hybrid_alltoall_any 4453 16.3 0.389 0.389 0.681 0.681 rs_pw_transfer_PW2RS_140 127 13.9 0.484 0.484 0.679 0.679 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.660 0.663 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.657 0.658 dbcsr_make_images_dense 3718 14.7 0.028 0.028 0.637 0.641 make_dense_data 7309 16.5 0.520 0.542 0.629 0.633 pw_integral_ab 116 11.3 0.613 0.613 0.622 0.623 xc_functional_eval 116 13.3 0.620 0.623 0.620 0.623 calculate_dm_sparse 116 9.5 0.001 0.001 0.594 0.594 build_core_ppnl_forces 11 5.9 0.590 0.593 0.590 0.593 fft_wrap_pw1pw2_50 232 14.0 0.043 0.043 0.553 0.557 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.555 0.556 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.497 0.505 mp_sum_l 10232 13.5 0.266 0.472 0.266 0.472 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.465 0.466 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.465 0.465 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.455 0.457 dbcsr_finalize 5303 13.6 0.055 0.056 0.419 0.422 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.368 0.417 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.373 0.373 dbcsr_dot_sd 1166 11.9 0.340 0.340 0.361 0.361 qs_ot_p2m_diag 50 11.0 0.026 0.026 0.359 0.359 dbcsr_special_finalize 6450 15.4 0.017 0.017 0.352 0.354 calculate_rho_core 11 7.9 0.098 0.100 0.333 0.343 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.337 0.342 make_basis_sm 11 9.8 0.000 0.000 0.328 0.328 dbcsr_merge_all 4695 14.8 0.113 0.114 0.319 0.322 cp_fm_upper_to_full 72 14.2 0.267 0.317 0.267 0.317 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.309 0.312 pw_copy 928 12.7 0.308 0.308 0.308 0.308 reorthogonalize_vectors 10 9.0 0.000 0.000 0.296 0.297 dbcsr_create_new 30356 14.9 0.180 0.181 0.283 0.285 cp_fm_cholesky_decompose 22 10.9 0.278 0.281 0.278 0.281 dbcsr_merge_single_wm 836 14.5 0.018 0.018 0.258 0.258 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.196 0.248 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.232 0.232 distribute_tasks 11 9.9 0.225 0.226 0.225 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 dbcsr_copy 1998 11.9 0.066 0.066 0.214 0.215 qs_init_subsys 1 2.0 0.001 0.001 0.202 0.202 qs_env_setup 1 3.0 0.000 0.000 0.200 0.201 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.200 0.201 pw_env_rebuild 1 5.0 0.000 0.000 0.199 0.201 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.193 0.193 pw_grid_setup 4 6.0 0.000 0.000 0.193 0.193 pw_grid_setup_internal 4 7.0 0.002 0.002 0.193 0.193 cp_fm_diag_elpa_base 50 14.0 0.182 0.183 0.193 0.193 dbcsr_sort_data 836 15.5 0.186 0.187 0.186 0.187 make_images_pack 4300 15.4 0.159 0.160 0.170 0.171 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.168 0.169 arnoldi_extremal 116 11.4 0.001 0.001 0.168 0.168 arnoldi_normal_ev 116 12.4 0.002 0.002 0.166 0.167 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.164 0.166 pw_axpy 580 10.6 0.164 0.165 0.164 0.165 dbcsr_make_dense 1732 13.9 0.007 0.007 0.163 0.163 rs_pw_transfer_RS2PW_50 116 11.6 0.114 0.114 0.156 0.163 dbcsr_make_undense 1732 13.9 0.119 0.121 0.161 0.163 fft_wrap_pw1pw2_20 232 14.0 0.011 0.011 0.159 0.160 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.102 0.103 0.154 0.156 dbcsr_add_d 1679 12.8 0.002 0.002 0.145 0.146 dbcsr_add_anytype 1679 13.8 0.050 0.052 0.143 0.144 pw_grid_sort 4 8.0 0.104 0.106 0.141 0.142 mp_alltoall_d11v 1863 14.0 0.134 0.135 0.134 0.135 ot_scf_init 11 7.9 0.001 0.001 0.130 0.134 dbcsr_copy_into_existing 22 7.9 0.129 0.130 0.129 0.130 dbcsr_iterator_stop 32884 15.9 0.090 0.119 0.098 0.127 rs_pw_transfer_PW2RS_50 116 14.3 0.091 0.091 0.118 0.118 build_core_ppnl 11 7.9 0.117 0.118 0.117 0.118 build_subspace 116 13.4 0.007 0.007 0.118 0.118 dbcsr_sort_indices 12734 16.5 0.117 0.117 0.117 0.117 mp_alltoall_i22 621 13.8 0.069 0.114 0.069 0.114 mp_sum_d 4054 12.0 0.095 0.113 0.095 0.113 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.103 0.103 dbcsr_iterator_start 32884 15.9 0.088 0.089 0.101 0.103 dbcsr_data_copy_aa2 1313 15.0 0.098 0.100 0.098 0.100 dbcsr_desymmetrize_deep 153 12.3 0.038 0.038 0.093 0.096 integrate_v_core_rspace 11 7.9 0.034 0.034 0.092 0.092 calculate_first_density_matrix 1 7.0 0.000 0.000 0.091 0.091 dbcsr_make_index_exist 30356 15.9 0.089 0.089 0.089 0.089 dbcsr_make_untransposed_blocks 2581 13.3 0.076 0.076 0.085 0.085 build_neighbor_lists_sab_all 11 7.9 0.082 0.083 0.082 0.083 rs_grid_zero 475 9.6 0.082 0.082 0.082 0.082 tree_to_linear_d 925 14.8 0.080 0.081 0.080 0.081 quick_finalize 5906 16.6 0.040 0.041 0.075 0.075 dbcsr_reserve_blocks 728 14.3 0.064 0.065 0.072 0.073 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.072 0.072 dbcsr_data_release 165792 16.1 0.070 0.071 0.070 0.071 setup_rec_index_2d 4300 14.4 0.067 0.068 0.067 0.068 setup_buffer_matrices 4300 14.4 0.013 0.014 0.067 0.068 dbcsr_destroy 29353 14.1 0.040 0.040 0.067 0.067 make_images_sizes 4300 15.4 0.005 0.005 0.054 0.056 dbcsr_data_new 96387 15.6 0.054 0.054 0.054 0.054 dbcsr_add_wm_from_matrix 431 12.9 0.020 0.020 0.054 0.054 dbcsr_new_transposed 933 13.3 0.013 0.013 0.053 0.054 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.051 0.051 mp_alltoall_i44 4300 16.4 0.049 0.051 0.049 0.051 build_neighbor_lists_sab_orb 11 7.9 0.051 0.051 0.051 0.051 pw_zero 116 10.6 0.049 0.049 0.049 0.049 dbcsr_mm_csr_init 2150 15.4 0.034 0.034 0.047 0.048 copy_fm_to_dbcsr_bc 176 12.2 0.022 0.023 0.047 0.048 dbcsr_make_index_list 6450 14.4 0.046 0.047 0.046 0.047 mp_allgather_i34 2150 14.4 0.038 0.045 0.038 0.045 calculate_ecore_overlap 22 5.9 0.001 0.001 0.027 0.044 dbcsr_set 4138 14.9 0.004 0.004 0.043 0.044 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 dbcsr_work_destroy_all 11437 15.7 0.027 0.027 0.040 0.041 pw_grid_assign 4 8.0 0.040 0.041 0.040 0.041 mp_sum_dm 460 4.9 0.021 0.040 0.021 0.040 dbcsr_zero 4236 15.8 0.039 0.040 0.039 0.040 dbcsr_work_create 11437 14.8 0.027 0.027 0.039 0.039 update_particle_set 20 4.0 0.000 0.000 0.019 0.038 sort_shells 4 9.0 0.036 0.036 0.036 0.036 rs_pw_transfer_RS2PW_20 116 11.6 0.026 0.026 0.035 0.036 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.035 0.035 dbcsr_fill_wm_from_matrix 431 13.9 0.030 0.030 0.031 0.031 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.023 0.031 0.031 copy_dbcsr_to_fm_bc 153 12.3 0.030 0.030 0.031 0.031 dbcsr_make_dists_dense 1859 13.7 0.024 0.024 0.030 0.030 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 0.026 0.026 cp_fm_create 225 11.7 0.023 0.024 0.023 0.024 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.013 0.013 0.024 0.024 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.022 0.022 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.021 0.022 qs_rho_rebuild 11 8.9 0.000 0.000 0.021 0.022 merge_index 4695 15.8 0.021 0.022 0.021 0.022 dbcsr_switch_data_area 16577 16.4 0.014 0.014 0.019 0.020 dbcsr_redistribute 139 14.6 0.008 0.008 0.017 0.017 arnoldi_init 116 13.4 0.002 0.002 0.017 0.017 multiply_cannon_metrocomm1 4300 15.4 0.008 0.008 0.016 0.016 dbcsr_cholesky_invert 11 12.9 0.007 0.007 0.016 0.016 build_neighbor_lists_sac_ppl 11 7.9 0.016 0.016 0.016 0.016 pw_scale 116 10.3 0.016 0.016 0.016 0.016 compute_evals 116 13.4 0.015 0.016 0.015 0.016 mp_irecv_iv 11758 16.4 0.015 0.015 0.015 0.015 multiply_cannon_metrocomm2 2150 15.4 0.008 0.009 0.015 0.015 mp_sum_dv 6489 15.2 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 dbcsr_iterator_seek 32884 16.9 0.013 0.014 0.013 0.014 dbcsr_distribution_new 11787 14.0 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 dbcsr_scale_by_vector_anytype 205 11.2 0.012 0.012 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.013 0.013 0.013 0.013 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.011 0.012 parser_read_line 2733 4.0 0.001 0.001 0.011 0.012 pw_grid_remap 4 8.0 0.007 0.007 0.009 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.004 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 parser_read_line_low 5 5.0 0.004 0.007 0.010 0.011 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 mp_isend_iv 11758 16.4 0.010 0.010 0.010 0.010 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.010 0.010 dbcsr_mm_multrec_finalize 2150 17.4 0.009 0.009 0.009 0.010 broadcast_input_information 5 6.0 0.000 0.000 0.006 0.009 mp_cart_create 158 13.2 0.006 0.009 0.006 0.009 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.008 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 dbcsr_make_index_local_row 6450 14.4 0.008 0.008 0.008 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.008 0.008 mp_alltoall_i11v 1557 13.9 0.007 0.008 0.007 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.008 0.008 0.008 0.008 transpose_index_local 933 14.3 0.003 0.003 0.007 0.008 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.007 0.007 cp_fm_triangular_multiply 11 10.8 0.007 0.007 0.007 0.007 mp_bcast_i 105 3.0 0.004 0.007 0.004 0.007 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 mp_bcast_b 1781 13.7 0.004 0.007 0.004 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 0.007 0.007 mp_isend_dv 3202 16.6 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 mp_isendrecv_dv 950 13.9 0.006 0.007 0.006 0.007 external_control 115 7.1 0.001 0.001 0.004 0.006 mp_max_l 22 1.8 0.003 0.006 0.003 0.006 mp_sum_iv 262 11.4 0.004 0.006 0.004 0.006 pw_poisson_rebuild 116 11.3 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 0.005 0.005 dbcsr_hadamard_product 98 13.0 0.003 0.003 0.005 0.005 get_fft_scratch 1172 15.6 0.005 0.005 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 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 mp_sum_im3 4 9.0 0.002 0.004 0.002 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 0.004 0.003 0.004 write_particle_coordinates 11 5.9 0.002 0.003 0.002 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_environ_l 1272 14.6 0.003 0.003 0.003 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_bcast_av 537 1.0 0.001 0.001 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_bcast_am 5 7.0 0.002 0.002 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 cp_fm_scale_and_add 24 9.0 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003 mp_irecv_dv 3202 16.6 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 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 topology_control 1 2.0 0.000 0.000 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 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 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 mp_maxloc_dv 1075 1.0 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 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 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 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_iv 29 3.9 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_max_i 403 1.6 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 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 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 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 update_subsys 1 6.0 0.000 0.000 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.000 rot_ana 1 3.0 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 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 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 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_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 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: -550.50556087858854 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.017 166.714 166.714 qs_mol_dyn_low 1 2.0 0.004 0.004 166.268 166.268 qs_forces 11 3.9 0.001 0.001 166.212 166.212 qs_energies 11 4.9 0.001 0.001 157.162 157.162 scf_env_do_scf 11 5.9 0.001 0.001 138.612 138.612 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 130.126 130.126 qs_rho_update_rho 116 7.6 0.001 0.001 110.485 110.485 calculate_rho_elec 116 8.6 107.061 107.061 110.484 110.484 velocity_verlet 10 3.0 0.001 0.001 99.335 99.335 rebuild_ks_matrix 116 8.3 0.001 0.001 30.487 30.487 qs_ks_build_kohn_sham_matrix 116 9.3 0.019 0.019 30.486 30.486 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.156 27.156 sum_up_and_integrate 116 10.3 0.192 0.192 24.256 24.256 integrate_v_rspace_low 116 11.3 21.968 21.968 24.064 24.064 init_scf_run 11 5.9 0.001 0.001 12.174 12.174 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.173 12.173 wfi_extrapolate 11 7.9 0.001 0.001 11.063 11.063 init_scf_loop 11 6.9 0.000 0.000 8.442 8.442 pw_transfer 1403 11.6 0.105 0.105 6.261 6.261 dbcsr_multiply_generic 2150 12.4 0.113 0.113 6.219 6.219 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.016 6.016 qs_scf_new_mos 105 7.5 0.001 0.001 5.913 5.913 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.912 5.912 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.812 5.812 prepare_preconditioner 11 7.9 0.000 0.000 5.391 5.391 make_preconditioner 11 8.9 0.000 0.000 5.391 5.391 ot_scf_mini 105 9.5 0.003 0.003 5.376 5.376 fft_wrap_pw1pw2_140 475 13.2 0.219 0.219 5.356 5.356 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.277 5.277 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.099 5.099 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.770 3.770 fft3d_s 1172 14.6 3.699 3.699 3.707 3.707 density_rs2pw 116 9.6 0.007 0.007 3.385 3.385 ot_mini 105 10.5 0.001 0.001 3.253 3.253 cp_fm_cholesky_invert 11 10.9 3.204 3.204 3.204 3.204 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.965 2.965 make_m2s 4300 13.4 0.050 0.050 2.595 2.595 build_core_ppl_forces 11 5.9 2.590 2.590 2.590 2.590 qs_create_task_list 11 7.9 0.000 0.000 2.573 2.573 generate_qs_task_list 11 8.9 2.087 2.087 2.573 2.573 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.512 2.512 multiply_cannon 2150 13.4 0.200 0.200 2.501 2.501 pw_poisson_solve 116 10.3 0.831 0.831 2.218 2.218 multiply_cannon_loop 2150 14.4 0.020 0.020 2.097 2.097 multiply_cannon_multrec 2150 15.4 2.061 2.061 2.076 2.076 potential_pw2rs 116 12.3 0.035 0.035 2.029 2.029 qs_ot_get_derivative 105 11.5 0.001 0.001 1.942 1.942 make_images 4300 14.4 0.610 0.610 1.663 1.663 qs_vxc_create 116 10.3 0.002 0.002 1.504 1.504 xc_vxc_pw_create 116 11.3 0.717 0.717 1.502 1.502 build_core_ppl 11 7.9 1.347 1.347 1.347 1.347 build_kinetic_matrix_low 22 6.9 1.227 1.227 1.316 1.316 ot_diis_step 105 11.5 0.005 0.005 1.308 1.308 pw_scatter_s 580 15.2 1.291 1.291 1.291 1.291 build_overlap_matrix_low 22 6.9 1.198 1.198 1.277 1.277 cp_gemm 81 9.0 0.000 0.000 1.262 1.262 cp_gemm_fm_gemm 81 10.0 0.000 0.000 1.262 1.262 cp_fm_gemm 81 11.0 1.262 1.262 1.262 1.262 pw_integral_ab 116 11.3 1.221 1.221 1.221 1.221 dbcsr_complete_redistribute 329 12.2 0.639 0.639 1.149 1.149 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.017 1.017 apply_single 116 13.6 0.001 0.001 1.016 1.016 dbcsr_make_dense_low 5450 15.5 0.050 0.050 0.931 0.931 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.911 0.911 qs_ot_get_p 116 10.4 0.001 0.001 0.906 0.906 make_dense_data 5450 16.5 0.769 0.769 0.869 0.869 cp_fm_cholesky_decompose 22 10.9 0.860 0.860 0.860 0.860 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 0.785 0.785 dbcsr_make_images_dense 3718 14.7 0.021 0.021 0.779 0.779 pw_gather_s 591 14.1 0.755 0.755 0.755 0.755 xc_functional_eval 116 13.3 0.737 0.737 0.737 0.737 build_core_ppnl_forces 11 5.9 0.726 0.726 0.726 0.726 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.687 0.687 dbcsr_dot_sd 1166 11.9 0.680 0.680 0.684 0.684 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.650 0.650 dbcsr_finalize 5303 13.6 0.068 0.068 0.637 0.637 calculate_dm_sparse 116 9.5 0.001 0.001 0.631 0.631 hybrid_alltoall_any 4453 16.3 0.513 0.513 0.613 0.613 make_images_data 4300 15.4 0.047 0.047 0.608 0.608 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.583 0.583 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.563 0.563 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.529 0.529 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.511 0.511 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.511 0.511 rs_pw_transfer 950 11.9 0.011 0.011 0.496 0.496 dbcsr_merge_all 4695 14.8 0.157 0.157 0.489 0.489 distribute_tasks 11 9.9 0.486 0.486 0.486 0.486 fft_wrap_pw1pw2_50 232 14.0 0.023 0.023 0.458 0.458 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.438 0.438 calculate_ptrace_kp 232 9.3 0.001 0.001 0.437 0.437 dbcsr_copy 1998 11.9 0.077 0.077 0.424 0.424 qs_ot_p2m_diag 50 11.0 0.051 0.051 0.419 0.419 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.408 0.408 qs_init_subsys 1 2.0 0.001 0.001 0.405 0.405 qs_env_setup 1 3.0 0.000 0.000 0.401 0.401 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.401 0.401 pw_env_rebuild 1 5.0 0.000 0.000 0.401 0.401 pw_grid_setup 4 6.0 0.000 0.000 0.396 0.396 pw_grid_setup_internal 4 7.0 0.004 0.004 0.396 0.396 cp_fm_upper_to_full 72 14.2 0.381 0.381 0.381 0.381 make_basis_sm 11 9.8 0.000 0.000 0.353 0.353 calculate_rho_core 11 7.9 0.194 0.194 0.351 0.351 pw_copy 928 12.7 0.343 0.343 0.343 0.343 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.334 0.334 dbcsr_copy_into_existing 22 7.9 0.325 0.325 0.325 0.325 reorthogonalize_vectors 10 9.0 0.000 0.000 0.322 0.322 pw_grid_sort 4 8.0 0.244 0.244 0.315 0.315 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.212 0.212 0.313 0.313 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.281 0.281 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.280 0.280 dbcsr_create_new 24197 14.8 0.179 0.179 0.277 0.277 mp_alltoall_d11v 1863 14.0 0.274 0.274 0.274 0.274 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.266 0.266 dbcsr_make_dense 1732 13.9 0.008 0.008 0.247 0.247 dbcsr_make_undense 1732 13.9 0.186 0.186 0.238 0.238 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.218 0.218 cp_fm_diag_elpa 50 13.0 0.000 0.000 0.214 0.214 cp_fm_diag_elpa_base 50 14.0 0.200 0.200 0.214 0.214 dbcsr_sort_indices 10595 16.4 0.212 0.212 0.212 0.212 dbcsr_special_finalize 4300 15.4 0.011 0.011 0.208 0.208 quick_finalize 4592 16.4 0.044 0.044 0.200 0.200 rs_pw_transfer_RS2PW_140 127 11.5 0.198 0.198 0.198 0.198 rs_pw_transfer_PW2RS_140 127 13.9 0.194 0.194 0.194 0.194 dbcsr_add_d 1679 12.8 0.002 0.002 0.193 0.193 dbcsr_add_anytype 1679 13.8 0.058 0.058 0.192 0.192 build_neighbor_lists_sab_all 11 7.9 0.184 0.184 0.184 0.184 dbcsr_desymmetrize_deep 153 12.3 0.077 0.077 0.183 0.183 pw_axpy 580 10.6 0.183 0.183 0.183 0.183 arnoldi_extremal 116 11.4 0.001 0.001 0.170 0.170 arnoldi_normal_ev 116 12.4 0.003 0.003 0.168 0.168 dbcsr_data_copy_aa2 1313 15.0 0.164 0.164 0.164 0.164 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.159 0.159 dbcsr_reserve_blocks 728 14.3 0.126 0.126 0.140 0.140 tree_to_linear_d 925 14.8 0.139 0.139 0.139 0.139 dbcsr_iterator_start 31025 15.8 0.125 0.125 0.138 0.138 make_images_pack 4300 15.4 0.116 0.116 0.130 0.130 build_core_ppnl 11 7.9 0.127 0.127 0.127 0.127 ot_scf_init 11 7.9 0.001 0.001 0.127 0.127 build_subspace 116 13.4 0.007 0.007 0.116 0.116 dbcsr_matrix_vector_mult 1666 14.0 0.013 0.013 0.110 0.110 build_neighbor_lists_sab_orb 11 7.9 0.104 0.104 0.104 0.104 dbcsr_make_untransposed_blocks 2581 13.3 0.083 0.083 0.097 0.097 calculate_first_density_matrix 1 7.0 0.000 0.000 0.095 0.095 dbcsr_make_index_exist 24197 15.8 0.085 0.085 0.085 0.085 integrate_v_core_rspace 11 7.9 0.066 0.066 0.083 0.083 dbcsr_data_release 163504 15.9 0.082 0.082 0.082 0.082 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.080 0.080 dbcsr_iterator_stop 31025 15.8 0.072 0.072 0.080 0.080 pw_grid_assign 4 8.0 0.077 0.077 0.077 0.077 sort_shells 4 9.0 0.070 0.070 0.070 0.070 setup_rec_index_2d 4300 14.4 0.070 0.070 0.070 0.070 dbcsr_work_destroy_all 9287 15.6 0.044 0.044 0.069 0.069 dbcsr_new_transposed 933 13.3 0.017 0.017 0.069 0.069 copy_fm_to_dbcsr_bc 176 12.2 0.024 0.024 0.069 0.069 dbcsr_work_create 9287 14.6 0.047 0.047 0.067 0.067 dbcsr_data_new 103140 15.3 0.064 0.064 0.064 0.064 dbcsr_destroy 23194 14.0 0.035 0.035 0.064 0.064 dbcsr_add_wm_from_matrix 431 12.9 0.029 0.029 0.063 0.063 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.059 0.059 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.055 0.055 cp_fm_create 225 11.7 0.055 0.055 0.055 0.055 setup_buffer_matrices 4300 14.4 0.011 0.011 0.053 0.053 dbcsr_set 4138 14.9 0.004 0.004 0.050 0.050 pw_zero 116 10.6 0.049 0.049 0.049 0.049 copy_dbcsr_to_fm_bc 153 12.3 0.048 0.048 0.049 0.049 dbcsr_make_index_list 4300 14.4 0.048 0.048 0.048 0.048 dbcsr_zero 4236 15.8 0.046 0.046 0.046 0.046 md_write_output 11 3.9 0.040 0.040 0.045 0.045 md_output 10 3.0 0.000 0.000 0.043 0.043 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.042 0.042 rs_grid_zero 475 9.6 0.041 0.041 0.041 0.041 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.040 0.040 qs_rho_rebuild 11 8.9 0.000 0.000 0.040 0.040 rs_pw_transfer_RS2PW_50 116 11.6 0.039 0.039 0.039 0.039 rs_pw_transfer_PW2RS_50 116 14.3 0.036 0.036 0.036 0.036 dbcsr_make_dists_dense 1859 13.7 0.028 0.028 0.033 0.033 dbcsr_matrix_vector_mult_local 1666 15.0 0.027 0.027 0.033 0.033 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.031 0.031 build_neighbor_lists_sac_ppl 11 7.9 0.029 0.029 0.029 0.029 dbcsr_fill_wm_from_matrix 431 13.9 0.025 0.025 0.027 0.027 mp_irecv_iv 8556 16.4 0.026 0.026 0.026 0.026 dbcsr_scale_by_vector_anytype 205 11.2 0.025 0.025 0.026 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.023 0.023 merge_index 4695 15.8 0.022 0.022 0.022 0.022 dbcsr_redistribute 139 14.6 0.014 0.014 0.022 0.022 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 create_qs_kind_set 1 2.0 0.000 0.000 0.022 0.022 read_qs_kind 2 3.0 0.013 0.013 0.022 0.022 dbcsr_cholesky_invert 11 12.9 0.006 0.006 0.018 0.018 mp_waitall_1 51600 16.9 0.017 0.017 0.017 0.017 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.017 pw_scale 116 10.3 0.017 0.017 0.017 0.017 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 compute_evals 116 13.4 0.015 0.015 0.015 0.015 fill_hash_tables 2150 16.4 0.014 0.014 0.014 0.014 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.014 0.014 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 0.012 0.012 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.012 0.012 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 cp_fm_triangular_multiply 11 10.8 0.012 0.012 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.007 0.007 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 mp_sum_l 10224 13.5 0.009 0.009 0.009 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.008 0.008 parser_read_line 2733 4.0 0.001 0.001 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.007 0.007 get_fft_scratch 1172 15.6 0.007 0.007 0.007 0.007 parser_read_line_low 5 5.0 0.007 0.007 0.007 0.007 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 mp_sum_d 3589 12.1 0.005 0.005 0.005 0.005 write_trajectory 44 4.9 0.002 0.002 0.005 0.005 cp_fm_scale_and_add 24 9.0 0.005 0.005 0.005 0.005 cp_fm_to_fm_matrix 21 7.9 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 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 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_sum_dv 6489 15.2 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 mp_cart_create 158 13.2 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.002 0.002 calculate_ecore_overlap 22 5.9 0.001 0.001 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 mp_comm_free 470 13.0 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 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_bcast_av 518 1.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 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 mp_bcast_b 1781 13.7 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 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 cp_fm_release 230 11.4 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm1 2150 15.4 0.001 0.001 0.001 0.001 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 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 mp_maxloc_dv 1039 1.0 0.000 0.000 0.000 0.000 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 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 diamat_all 1 4.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 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: -550.50556087857603 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 161.200 161.200 qs_mol_dyn_low 1 2.0 0.005 0.005 160.756 160.756 qs_forces 11 3.9 0.001 0.001 160.687 160.687 qs_energies 11 4.9 0.001 0.001 151.657 151.657 scf_env_do_scf 11 5.9 0.001 0.001 134.330 134.330 scf_env_do_scf_inner_loop 105 6.5 0.014 0.014 129.642 129.642 qs_rho_update_rho 116 7.6 0.001 0.001 110.128 110.128 calculate_rho_elec 116 8.6 106.666 106.666 110.127 110.127 velocity_verlet 10 3.0 0.001 0.001 94.930 94.930 rebuild_ks_matrix 116 8.3 0.001 0.001 30.625 30.625 qs_ks_build_kohn_sham_matrix 116 9.3 0.020 0.020 30.624 30.624 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.277 27.277 sum_up_and_integrate 116 10.3 0.194 0.194 24.408 24.408 integrate_v_rspace_low 116 11.3 22.099 22.099 24.213 24.213 init_scf_run 11 5.9 0.001 0.001 11.233 11.233 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.233 11.233 wfi_extrapolate 11 7.9 0.001 0.001 10.139 10.139 pw_transfer 1403 11.6 0.104 0.104 6.323 6.323 fft_wrap_pw1pw2 1171 12.6 0.011 0.011 6.076 6.076 dbcsr_multiply_generic 2150 12.4 0.113 0.113 5.957 5.957 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.868 5.868 qs_scf_new_mos 105 7.5 0.001 0.001 5.660 5.660 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.659 5.659 fft_wrap_pw1pw2_140 475 13.2 0.227 0.227 5.416 5.416 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.238 5.238 ot_scf_mini 105 9.5 0.003 0.003 5.119 5.119 init_scf_loop 11 6.9 0.001 0.001 4.646 4.646 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.789 3.789 fft3d_s 1172 14.6 3.719 3.719 3.727 3.727 density_rs2pw 116 9.6 0.008 0.008 3.422 3.422 ot_mini 105 10.5 0.001 0.001 3.142 3.142 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.007 3.007 qs_create_task_list 11 7.9 0.000 0.000 2.612 2.612 generate_qs_task_list 11 8.9 2.113 2.113 2.612 2.612 build_core_ppl_forces 11 5.9 2.571 2.571 2.571 2.571 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 2.521 2.521 multiply_cannon 2150 13.4 0.195 0.195 2.475 2.475 make_m2s 4300 13.4 0.048 0.048 2.365 2.365 pw_poisson_solve 116 10.3 0.841 0.841 2.238 2.238 multiply_cannon_loop 2150 14.4 0.020 0.020 2.082 2.082 multiply_cannon_multrec 2150 15.4 2.045 2.045 2.061 2.061 potential_pw2rs 116 12.3 0.036 0.036 2.046 2.046 qs_ot_get_derivative 105 11.5 0.001 0.001 1.860 1.860 prepare_preconditioner 11 7.9 0.000 0.000 1.596 1.596 make_preconditioner 11 8.9 0.000 0.000 1.596 1.596 qs_vxc_create 116 10.3 0.002 0.002 1.515 1.515 xc_vxc_pw_create 116 11.3 0.720 0.720 1.512 1.512 dbcsr_complete_redistribute 329 12.2 1.079 1.079 1.442 1.442 make_images 4300 14.4 0.609 0.609 1.413 1.413 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.360 1.360 build_core_ppl 11 7.9 1.348 1.348 1.348 1.348 build_kinetic_matrix_low 22 6.9 1.248 1.248 1.329 1.329 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.328 1.328 pw_scatter_s 580 15.2 1.306 1.306 1.306 1.306 build_overlap_matrix_low 22 6.9 1.218 1.218 1.296 1.296 ot_diis_step 105 11.5 0.005 0.005 1.279 1.279 pw_integral_ab 116 11.3 1.228 1.228 1.228 1.228 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.059 1.059 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.982 0.982 apply_single 116 13.6 0.001 0.001 0.982 0.982 dbcsr_make_dense_low 5450 15.5 0.048 0.048 0.956 0.956 make_dense_data 5450 16.5 0.798 0.798 0.895 0.895 qs_ot_get_p 116 10.4 0.001 0.001 0.820 0.820 dbcsr_make_images_dense 3718 14.7 0.020 0.020 0.801 0.801 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 0.792 0.792 pw_gather_s 591 14.1 0.773 0.773 0.773 0.773 xc_functional_eval 116 13.3 0.742 0.742 0.742 0.742 build_core_ppnl_forces 11 5.9 0.721 0.721 0.721 0.721 dbcsr_dot_sd 1166 11.9 0.684 0.684 0.685 0.685 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.655 0.655 dbcsr_finalize 5303 13.6 0.064 0.064 0.646 0.646 calculate_dm_sparse 116 9.5 0.001 0.001 0.631 0.631 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.564 0.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.515 0.515 dbcsr_merge_all 4695 14.8 0.153 0.153 0.503 0.503 distribute_tasks 11 9.9 0.499 0.499 0.499 0.499 rs_pw_transfer 950 11.9 0.011 0.011 0.499 0.499 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.493 0.493 fft_wrap_pw1pw2_50 232 14.0 0.023 0.023 0.459 0.459 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.440 0.440 calculate_ptrace_kp 232 9.3 0.001 0.001 0.439 0.439 qs_init_subsys 1 2.0 0.001 0.001 0.401 0.401 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.401 0.401 qs_env_setup 1 3.0 0.000 0.000 0.397 0.397 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.396 0.396 pw_env_rebuild 1 5.0 0.000 0.000 0.396 0.396 pw_grid_setup 4 6.0 0.000 0.000 0.391 0.391 pw_grid_setup_internal 4 7.0 0.004 0.004 0.391 0.391 dbcsr_copy 1998 11.9 0.078 0.078 0.382 0.382 make_images_data 4300 15.4 0.016 0.016 0.356 0.356 calculate_rho_core 11 7.9 0.195 0.195 0.355 0.355 qs_ot_p2m_diag 50 11.0 0.050 0.050 0.352 0.352 pw_copy 928 12.7 0.351 0.351 0.351 0.351 mp_alltoall_d11v 4921 17.0 0.340 0.340 0.340 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.338 0.338 hybrid_alltoall_any 4453 16.3 0.007 0.007 0.323 0.323 pw_grid_sort 4 8.0 0.239 0.239 0.309 0.309 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.202 0.202 0.305 0.305 dbcsr_copy_into_existing 22 7.9 0.283 0.283 0.283 0.283 dbcsr_create_new 24197 14.8 0.172 0.172 0.269 0.269 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.264 0.264 dbcsr_make_dense 1732 13.9 0.007 0.007 0.247 0.247 dbcsr_sort_indices 10595 16.4 0.241 0.241 0.241 0.241 dbcsr_make_undense 1732 13.9 0.187 0.187 0.239 0.239 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.225 0.225 dbcsr_special_finalize 4300 15.4 0.009 0.009 0.225 0.225 quick_finalize 4592 16.4 0.042 0.042 0.218 0.218 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.208 0.208 cp_dbcsr_syevd 50 12.0 0.004 0.004 0.206 0.206 rs_pw_transfer_RS2PW_140 127 11.5 0.199 0.199 0.199 0.199 rs_pw_transfer_PW2RS_140 127 13.9 0.196 0.196 0.196 0.196 build_neighbor_lists_sab_all 11 7.9 0.189 0.189 0.189 0.189 dbcsr_add_d 1679 12.8 0.002 0.002 0.188 0.188 dbcsr_add_anytype 1679 13.8 0.059 0.059 0.186 0.186 pw_axpy 580 10.6 0.185 0.185 0.185 0.185 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.171 0.171 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.171 0.171 arnoldi_extremal 116 11.4 0.001 0.001 0.164 0.164 dbcsr_data_copy_aa2 1313 15.0 0.164 0.164 0.164 0.164 arnoldi_normal_ev 116 12.4 0.003 0.003 0.163 0.163 tree_to_linear_d 925 14.8 0.158 0.158 0.158 0.158 make_basis_sm 11 9.8 0.000 0.000 0.158 0.158 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.158 0.158 cp_fm_syevd 50 13.0 0.155 0.155 0.156 0.156 cp_fm_cholesky_invert 11 10.9 0.155 0.155 0.155 0.155 reorthogonalize_vectors 10 9.0 0.000 0.000 0.144 0.144 dbcsr_reserve_blocks 728 14.3 0.125 0.125 0.141 0.141 copy_fm_to_dbcsr_bc 176 12.2 0.096 0.096 0.137 0.137 dbcsr_iterator_start 31025 15.8 0.121 0.121 0.134 0.134 make_images_pack 4300 15.4 0.115 0.115 0.130 0.130 build_core_ppnl 11 7.9 0.129 0.129 0.129 0.129 copy_dbcsr_to_fm_bc 153 12.3 0.118 0.118 0.118 0.118 ot_scf_init 11 7.9 0.001 0.001 0.113 0.113 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 build_neighbor_lists_sab_orb 11 7.9 0.102 0.102 0.102 0.102 dbcsr_desymmetrize_deep 153 12.3 0.077 0.077 0.101 0.101 dbcsr_make_untransposed_blocks 2581 13.3 0.079 0.079 0.094 0.094 integrate_v_core_rspace 11 7.9 0.071 0.071 0.088 0.088 dbcsr_make_index_exist 24197 15.8 0.084 0.084 0.084 0.084 cp_fm_cholesky_decompose 22 10.9 0.082 0.082 0.082 0.082 dbcsr_iterator_stop 31025 15.8 0.074 0.074 0.082 0.082 dbcsr_data_release 163504 15.9 0.080 0.080 0.080 0.080 calculate_first_density_matrix 1 7.0 0.000 0.000 0.079 0.079 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.077 0.077 pw_grid_assign 4 8.0 0.077 0.077 0.077 0.077 sort_shells 4 9.0 0.070 0.070 0.070 0.070 dbcsr_work_destroy_all 9287 15.6 0.043 0.043 0.069 0.069 setup_rec_index_2d 4300 14.4 0.068 0.068 0.068 0.068 dbcsr_data_new 103140 15.3 0.068 0.068 0.068 0.068 dbcsr_work_create 9287 14.6 0.047 0.047 0.067 0.067 dbcsr_new_transposed 933 13.3 0.017 0.017 0.066 0.066 dbcsr_destroy 23194 14.0 0.036 0.036 0.063 0.063 dbcsr_add_wm_from_matrix 431 12.9 0.030 0.030 0.063 0.063 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.059 0.059 md_write_output 11 3.9 0.039 0.039 0.057 0.057 md_output 10 3.0 0.000 0.000 0.056 0.056 dbcsr_mm_csr_init 2150 15.4 0.038 0.038 0.056 0.056 cp_fm_create 225 11.7 0.055 0.055 0.055 0.055 setup_buffer_matrices 4300 14.4 0.011 0.011 0.054 0.054 dbcsr_set 4138 14.9 0.004 0.004 0.051 0.051 pw_zero 116 10.6 0.050 0.050 0.050 0.050 dbcsr_make_index_list 4300 14.4 0.047 0.047 0.047 0.047 dbcsr_zero 4236 15.8 0.047 0.047 0.047 0.047 rs_grid_zero 475 9.6 0.042 0.042 0.042 0.042 cp_fm_upper_to_full 22 12.4 0.041 0.041 0.041 0.041 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.040 0.040 qs_rho_rebuild 11 8.9 0.000 0.000 0.040 0.040 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.040 0.040 rs_pw_transfer_RS2PW_50 116 11.6 0.038 0.038 0.038 0.038 rs_pw_transfer_PW2RS_50 116 14.3 0.036 0.036 0.036 0.036 cp_gemm 81 9.0 0.000 0.000 0.033 0.033 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.033 0.033 dbcsr_matrix_vector_mult_local 1666 15.0 0.026 0.026 0.033 0.033 cp_fm_gemm 81 11.0 0.033 0.033 0.033 0.033 mp_alltoall_i11v 4921 16.1 0.032 0.032 0.032 0.032 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.032 0.032 build_neighbor_lists_sac_ppl 11 7.9 0.028 0.028 0.028 0.028 dbcsr_fill_wm_from_matrix 431 13.9 0.024 0.024 0.026 0.026 dbcsr_scale_by_vector_anytype 205 11.2 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 merge_index 4695 15.8 0.021 0.021 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 0.012 0.012 0.021 0.021 dbcsr_redistribute 139 14.6 0.013 0.013 0.018 0.018 write_trajectory 44 4.9 0.001 0.001 0.018 0.018 write_particle_coordinates 11 5.9 0.017 0.017 0.017 0.017 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.017 0.017 pw_scale 116 10.3 0.016 0.016 0.016 0.016 multiply_cannon_multrec_finali 2150 16.4 0.003 0.003 0.016 0.016 compute_evals 116 13.4 0.015 0.015 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 0.015 0.015 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 create_fast_col_vec_access 1666 15.0 0.002 0.002 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.013 0.013 dbcsr_iterator_seek 31025 16.8 0.013 0.013 0.013 0.013 build_neighbor_lists_sap_ppnl 11 7.9 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 dbcsr_mm_multrec_finalize 2150 17.4 0.011 0.011 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.012 0.012 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.010 0.010 dbcsr_scale_d 222 13.5 0.000 0.000 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 dbcsr_make_dbcsr_index 11202 16.3 0.009 0.009 0.009 0.009 create_col_vec_from_matrix 232 13.4 0.001 0.001 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 get_fft_scratch 1172 15.6 0.008 0.008 0.008 0.008 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 dbcsr_get_data_size_used 4987 14.8 0.007 0.007 0.007 0.007 make_images_sizes 4300 15.4 0.005 0.005 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.006 0.006 cp_fm_to_fm_matrix 71 12.2 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 compute_max_radius 1 6.0 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 build_neighbor_lists_sab_core 11 7.9 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 topology_control 1 2.0 0.000 0.000 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 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 write_restart 10 4.0 0.002 0.002 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 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 0.000 0.000 0.003 0.003 cp_fm_triangular_multiply 11 10.8 0.003 0.003 0.003 0.003 mp_sum_l 10224 13.5 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 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 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 connectivity_control 1 3.0 0.000 0.000 0.002 0.002 mp_sum_d 3587 12.1 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 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_mm_sched_finalize 2150 18.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 qs_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 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 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 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm1 2150 15.4 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 15.4 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 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 : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=136.089000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=156.998000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=160.153000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=166.714000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=161.200000, yerr=0.0 Timings for H2O-32.inp psmp-8x1: runtime 136 sec psmp-4x2: runtime 157 sec psmp-2x4: runtime 160 sec psmp-1x8: runtime 167 sec ssmp-1x8: runtime 161 sec Mean runtime: 156.2 sec Max deviation: 20.1 sec (12.9%) Summary: Runtime varied by 12.9% (threshold: 15.0%) Status: OK EndDate: 2020-09-20 22:51:23+00:00