Container was created QP is installed in /qp2/ Arguments received: run1.sh bash: cannot set terminal process group (27703): Inappropriate ioctl for device bash: no job control in this shell .x+=:. z` ^% .uef^" .d`` . 88E 888 ^ `Y" 888 98> *8E J88" '8 '8> @% ` " -- Quantum Package Shell -- Date: 06/11/2023 16:42:08 =============== Quantum Package =============== Git Commit: Fixed SCF tests Git Date : Fri Feb 3 11:35:59 2023 +0100 Git SHA1 : 6be30d297b750c8e2eb4de1f5159cd84b499f3cb EZFIO Dir : Ih6 Task server running : tcp://10.201.3.85:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.004 GB ] [ VIRT MEM : 0.474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.00 s ] [ CPU TIME: 0.25 s ] <<<<< .. * mo_num 180 MO map initialized: 132690195 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.006 GB ] [ VIRT MEM : 0.998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.10 s ] [ CPU TIME: 1.39 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.006 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.10 s ] [ CPU TIME: 1.47 s ] <<<<< .. * N_int 3 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.006 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.10 s ] [ CPU TIME: 1.49 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.006 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.11 s ] [ CPU TIME: 1.50 s ] <<<<< .. AO map initialized : 132690195 Providing the AO integrals .. >>>>> [ IO READ: use_cosgtos ] <<<<< .. .. >>>>> [ RES MEM : 0.006 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.11 s ] [ CPU TIME: 1.52 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.12 s ] [ CPU TIME: 1.61 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.12 s ] [ CPU TIME: 1.61 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.12 s ] [ CPU TIME: 1.62 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.12 s ] [ CPU TIME: 1.68 s ] <<<<< .. .. >>>>> [ IO READ: prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.13 s ] [ CPU TIME: 1.73 s ] <<<<< .. .. >>>>> [ IO READ: prim_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.13 s ] [ CPU TIME: 1.79 s ] <<<<< .. .. >>>>> [ IO READ: prim_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.14 s ] [ CPU TIME: 1.88 s ] <<<<< .. .. >>>>> [ IO READ: shell_index ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.16 s ] [ CPU TIME: 2.03 s ] <<<<< .. .. >>>>> [ IO READ: shell_num ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.16 s ] [ CPU TIME: 2.07 s ] <<<<< .. .. >>>>> [ IO READ: shell_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.17 s ] [ CPU TIME: 2.13 s ] <<<<< .. .. >>>>> [ IO READ: shell_ang_mom ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.18 s ] [ CPU TIME: 2.25 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.007 GB ] [ VIRT MEM : 1.248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.19 s ] [ CPU TIME: 2.30 s ] <<<<< .. 0.01 % in 0 seconds 49.38 % in 10 seconds 73.88 % in 20 seconds 92.64 % in 30 seconds .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.008 GB ] [ VIRT MEM : 1.403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.22 s ] [ CPU TIME: 2.45 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.008 GB ] [ VIRT MEM : 1.403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.22 s ] [ CPU TIME: 2.45 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012 GB ] [ VIRT MEM : 1.615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.22 s ] [ CPU TIME: 2.45 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.012 GB ] [ VIRT MEM : 2.333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.23 s ] [ CPU TIME: 2.45 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.012 GB ] [ VIRT MEM : 2.333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.23 s ] [ CPU TIME: 2.46 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013 GB ] [ VIRT MEM : 2.333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.24 s ] [ CPU TIME: 2.46 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.692794 -0.953549 1.542873 C 6.000000 -1.120964 0.364223 1.542873 C 6.000000 0.692794 -0.953549 1.542873 C 6.000000 1.120964 0.364223 1.542873 C 6.000000 -0.000000 1.178651 1.542873 C 6.000000 1.120963 -1.542873 0.364225 C 6.000000 1.813757 -0.589325 -0.364222 C 6.000000 1.813757 0.589325 0.364224 C 6.000000 0.000001 -1.907097 -0.364221 C 6.000000 0.000001 -1.178651 -1.542873 C 6.000000 1.120965 -0.364223 -1.542872 C 6.000000 -1.120962 -1.542874 0.364224 C 6.000000 -1.813757 -0.589324 -0.364223 C 6.000000 -1.120963 -0.364223 -1.542874 C 6.000000 -1.813756 0.589326 0.364223 C 6.000000 -1.120963 1.542874 -0.364222 C 6.000000 -0.692792 0.953550 -1.542873 C 6.000000 0.692794 0.953550 -1.542872 C 6.000000 1.120964 1.542873 -0.364222 C 6.000000 -0.000000 1.907096 0.364224 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.3856 Angstrom Sorting the map AO integrals provided: Size of AO map : 1517.9228515625000 MB Number of AO integrals : 122925566 cpu time : 361.90062699999999 s wall time : 35.434651218354702 s ( x 10.213184398793802 ) AO -> MO integrals transformation --------------------------------- * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.279 GB ] [ VIRT MEM : 3.995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.54 s ] [ CPU TIME: 363.44 s ] <<<<< .. Read mo_coef Getting AOs .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.279 GB ] [ VIRT MEM : 11.817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.60 s ] [ CPU TIME: 363.96 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.279 GB ] [ VIRT MEM : 11.817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.60 s ] [ CPU TIME: 363.97 s ] <<<<< .. 1st transformation 2nd transformation 3rd transformation 4th transformation Molecular integrals provided: Size of MO map 3559.4616241455078 MB Number of MO integrals: 132690188 cpu time : 251.79711600000002 s wall time : 27.900682866573334 s ( x 9.0247653508749011 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.46 s ] [ CPU TIME: 615.36 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.46 s ] [ CPU TIME: 615.36 s ] <<<<< .. * mo_label Orthonormalized * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.48 s ] [ CPU TIME: 615.36 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.48 s ] [ CPU TIME: 615.36 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.48 s ] [ CPU TIME: 615.36 s ] <<<<< .. * Dimension of the psi arrays 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.49 s ] [ CPU TIME: 615.36 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.365 GB ] [ VIRT MEM : 8.487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.49 s ] [ CPU TIME: 615.36 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 7.327 GB ] [ VIRT MEM : 10.448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.49 s ] [ CPU TIME: 655.03 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 7.327 GB ] [ VIRT MEM : 10.448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.49 s ] [ CPU TIME: 655.03 s ] <<<<< .. .. >>>>> [ IO READ: point_charges ] <<<<< .. .. >>>>> [ RES MEM : 7.327 GB ] [ VIRT MEM : 10.448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.49 s ] [ CPU TIME: 655.03 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.327 GB ] [ VIRT MEM : 10.448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.50 s ] [ CPU TIME: 655.03 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.328 GB ] [ VIRT MEM : 10.449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.60 s ] [ CPU TIME: 656.23 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.328 GB ] [ VIRT MEM : 10.449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.60 s ] [ CPU TIME: 656.24 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 7.329 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.73 s ] [ CPU TIME: 657.76 s ] <<<<< .. Providing the one-electron integrals Providing the H_matrix_all_dets ... H_matrix_all_dets done .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 7.329 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.76 s ] [ CPU TIME: 658.09 s ] <<<<< .. .. >>>>> [ RES MEM : 7.329 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.76 s ] [ CPU TIME: 658.09 s ] <<<<< .. * Nuclear repulsion energy 1489.427904872778 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.329 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.76 s ] [ CPU TIME: 658.10 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 7.329 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.77 s ] [ CPU TIME: 658.20 s ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.60 s ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.61 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.61 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.62 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.63 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.64 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.65 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.65 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.66 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.67 s ] <<<<< .. * Number of configurations 1 .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.81 s ] [ CPU TIME: 658.68 s ] <<<<< .. .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.82 s ] [ CPU TIME: 658.70 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.82 s ] [ CPU TIME: 658.71 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.82 s ] [ CPU TIME: 658.71 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.82 s ] [ CPU TIME: 658.72 s ] <<<<< .. * Energy of state 1 -752.1674491887584 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.91 s ] [ CPU TIME: 659.37 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.91 s ] [ CPU TIME: 659.37 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.91 s ] [ CPU TIME: 659.37 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.91 s ] [ CPU TIME: 659.37 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.91 s ] [ CPU TIME: 659.37 s ] <<<<< .. * Number of active MOs 160 * Number of inactive MOs 0 * Number of core MOs 20 * Number of virtual MOs 0 * Number of deleted MOs 0 .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.92 s ] [ CPU TIME: 659.37 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.92 s ] [ CPU TIME: 659.38 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.00000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.92 s ] [ CPU TIME: 659.38 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.92 s ] [ CPU TIME: 659.39 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.92 s ] [ CPU TIME: 659.39 s ] <<<<< .. * pt2_n_tasks_max 1 * PT2 Energy denominator -752.1674491887584 * Estimated memory/thread (Gb) 0.1937150955200195E-06 Active MOs: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 50.00 % in 16 seconds 20.00 % in 15 seconds .. >>>>> [ IO READ: twice_hierarchy_max ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.47 s ] [ CPU TIME: 661.07 s ] <<<<< .. Overlap of perturbed states: 1.8904964510903346 ------- Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Correlation ratio -0.1434682718210806E-10 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -752.16744919 # PT2 -2.33629098 0.00000000 # rPT2 -0.80826634 0.00000000 # # E+PT2 -754.50374017 0.00000000 # E+rPT2 -752.97571553 0.00000000 # ============ ============================= N_det = 1 N_states = 1 N_cfg = 1 N_csf = 1 * State 1 < S^2 > = 0.0000000000000000 E = -752.16744918875838 Variance = 4.9032304443663568 +/- 0.0000000000000000 PT norm = 1.3749532541473308 +/- 0.0000000000000000 PT2 = -2.3362909773685034 +/- 0.0000000000000000 rPT2 = -0.80826633656208868 +/- 0.0000000000000000 E+PT2 = -754.50374016612693 +/- 0.0000000000000000 E+rPT2 = -752.97571552532042 +/- 0.0000000000000000 ----- .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.91 s ] [ CPU TIME: 675.72 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.91 s ] [ CPU TIME: 675.79 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.92 s ] [ CPU TIME: 675.85 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.96 s ] [ CPU TIME: 676.27 s ] <<<<< .. Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.98 s ] [ CPU TIME: 676.44 s ] <<<<< .. * Energy of state 1 -752.1898178516053 * S^2 of state 1 0.000000000000000 * Saved determinants 4 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.06 s ] [ CPU TIME: 677.21 s ] <<<<< .. * Number of generators 4 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 .. >>>>> [ RES MEM : 7.330 GB ] [ VIRT MEM : 10.951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.06 s ] [ CPU TIME: 677.22 s ] <<<<< .. * Number of selectors 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -752.1898178516053 * Estimated memory/thread (Gb) 0.7748603820800781E-06 Overlap of perturbed states: 1.5582464283527995 ------- Using 1/c_max^2 weight in selection 7.69 % in 15 seconds # Total weight 1.00000000 * Correlation ratio 0.2514189238113790E-01 Summary at N_det = 4 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -752.18981785 # PT2 -2.21883928 0.00000000 # rPT2 -0.86732820 0.00000000 # # E+PT2 -754.40865713 0.00000000 # E+rPT2 -753.05714605 0.00000000 # ============ ============================= N_det = 4 N_states = 1 N_cfg = 4 N_csf = 4 * State 1 < S^2 > = 0.0000000000000000 E = -752.18981785160531 Variance = 4.8660756878964539 +/- 0.0000000000000000 PT norm = 1.2482974118185135 +/- 0.0000000000000000 PT2 = -2.2188392757706663 +/- 0.0000000000000000 rPT2 = -0.86732820231056862 +/- 0.0000000000000000 E+PT2 = -754.40865712737593 +/- 0.0000000000000000 E+rPT2 = -753.05714605391586 +/- 0.0000000000000000 ----- Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.8083 -751.86133226 =========== =================== Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.87 s ] [ CPU TIME: 737.10 s ] <<<<< .. * Energy of state 1 -752.2016405088611 * S^2 of state 1 0.7815271223812635E-23 * Saved determinants 12 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.00 s ] [ CPU TIME: 738.47 s ] <<<<< .. * Number of generators 12 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Number of unique beta determinants 9 * Number of unique alpha determinants 9 .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.00 s ] [ CPU TIME: 738.48 s ] <<<<< .. * Number of selectors 12 * pt2_n_tasks_max 1 * PT2 Energy denominator -752.2016405088611 * Estimated memory/thread (Gb) 0.2324581146240234E-05 Overlap of perturbed states: 1.4162065551939644 ------- Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Correlation ratio 0.3681460585138142E-01 Summary at N_det = 12 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -752.20164051 # PT2 -2.16142246 0.00000000 # rPT2 -0.89455202 0.00000000 # # E+PT2 -754.36306297 0.00000000 # E+rPT2 -753.09619253 0.00000000 # ============ ============================= N_det = 12 N_states = 1 N_cfg = 7 N_csf = 25 * State 1 < S^2 > = 7.8152712238126354E-024 E = -752.20164050886115 Variance = 4.8466525994775811 +/- 0.0000000000000000 PT norm = 1.1900447702477266 +/- 0.0000000000000000 3.70 % in 15 seconds 44.44 % in 31 seconds 88.89 % in 46 seconds PT2 = -2.1614224605018957 +/- 0.0000000000000000 rPT2 = -0.89455202240703480 +/- 0.0000000000000000 E+PT2 = -754.36306296936300 +/- 0.0000000000000000 E+rPT2 = -753.09619253126823 +/- 0.0000000000000000 ----- Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.8673 -751.81315785 -0.8083 -751.84924105 =========== =================== Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.94 s ] [ CPU TIME: 928.33 s ] <<<<< .. * Energy of state 1 -752.2131173113985 * S^2 of state 1 -0.1239180798166170E-19 * Saved determinants 26 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.08 s ] [ CPU TIME: 929.75 s ] <<<<< .. * Number of generators 26 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Number of unique beta determinants 14 * Number of unique alpha determinants 14 .. >>>>> [ RES MEM : 7.331 GB ] [ VIRT MEM : 11.826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.08 s ] [ CPU TIME: 929.76 s ] <<<<< .. * Number of selectors 26 * pt2_n_tasks_max 1 * PT2 Energy denominator -752.2131173113985 * Estimated memory/thread (Gb) 0.5036592483520508E-05 Overlap of perturbed states: 1.3122714633987695 ------- Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Correlation ratio 0.4754083353251749E-01 Summary at N_det = 26 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -752.21311731 # PT2 -2.11559023 0.00000000 # rPT2 -0.91494025 0.00000000 # # E+PT2 -754.32870754 0.00000000 # E+rPT2 -753.12805756 0.00000000 # ============ ============================= N_det = 26 N_states = 1 N_cfg = 11 N_csf = 37 * State 1 < S^2 > = -1.2391807981661699E-020 E = -752.21311731139849 Variance = 4.8313213952718410 +/- 0.0000000000000000 PT norm = 1.1455441778468300 +/- 0.0000000000000000 PT2 = -2.1155902257042198 +/- 0.0000000000000000 rPT2 = -0.91494024780055405 +/- 0.0000000000000000 E+PT2 = -754.32870753710267 +/- 0.0000000000000000 E+rPT2 = -753.12805755919908 +/- 0.0000000000000000 ----- Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.8946 -751.69808531 -0.8673 -751.76755321 -0.8083 -751.82711344 =========== =================== Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.84 s ] [ CPU TIME: 1341.48 s ] <<<<< .. * Energy of state 1 -752.2286401496372 1.79 % in 15 seconds 32.14 % in 25 seconds 60.71 % in 35 seconds 83.93 % in 45 seconds * S^2 of state 1 -0.6231367029672498E-18 * Saved determinants 55 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.99 s ] [ CPU TIME: 1343.08 s ] <<<<< .. * Number of generators 55 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Number of unique beta determinants 28 * Number of unique alpha determinants 28 .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.99 s ] [ CPU TIME: 1343.08 s ] <<<<< .. * Number of selectors 55 * pt2_n_tasks_max 1 * PT2 Energy denominator -752.2286401496372 * Estimated memory/thread (Gb) 0.1065433025360107E-04 Overlap of perturbed states: 1.2095239010697507 ------- Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Correlation ratio 0.6154312411657524E-01 Summary at N_det = 55 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -752.22864015 # PT2 -2.06167763 0.00000000 # rPT2 -0.93308682 0.00000000 # # E+PT2 -754.29031778 0.00000000 # E+rPT2 -753.16172697 0.00000000 # ============ ============================= N_det = 55 N_states = 1 N_cfg = 19 N_csf = 26 * State 1 < S^2 > = -6.2313670296724977E-019 E = -752.22864014963716 Variance = 4.8116438483612924 +/- 0.0000000000000000 PT norm = 1.0997835701035685 +/- 0.0000000000000000 PT2 = -2.0616776303088478 +/- 0.0000000000000000 rPT2 = -0.93308681988489806 +/- 0.0000000000000000 E+PT2 = -754.29031777994601 +/- 0.0000000000000000 E+rPT2 = -753.16172696952208 +/- 0.0000000000000000 ----- Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.9149 -751.43046429 -0.8946 -751.57651195 -0.8673 -751.68541937 -0.8083 -751.78450596 =========== =================== Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.85 s ] [ CPU TIME: 1855.05 s ] <<<<< .. * Energy of state 1 -752.2492274796732 * S^2 of state 1 -0.2756025083640241E-17 * Saved determinants 111 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.99 s ] [ CPU TIME: 1856.62 s ] <<<<< .. * Number of generators 111 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.00000000 * Number of unique beta determinants 49 * Number of unique alpha determinants 49 .. >>>>> [ RES MEM : 7.332 GB ] [ VIRT MEM : 12.701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.99 s ] [ CPU TIME: 1856.63 s ] <<<<< .. 0.89 % in 16 seconds 21.43 % in 32 seconds 42.86 % in 49 seconds 64.29 % in 66 seconds 93.75 % in 82 seconds 0.44 % in 16 seconds 10.62 % in 34 seconds 21.24 % in 51 seconds 31.86 % in 69 seconds 42.48 % in 86 seconds 53.10 % in 103 seconds 63.72 % in 120 seconds 74.34 % in 137 seconds 80.53 % in 154 seconds 85.40 % in 164 seconds 86.73 % in 174 seconds 91.15 % in 187 seconds slurmstepd: error: *** JOB 11963371 ON smp-n85 CANCELLED AT 2023-11-06T18:42:32 DUE TO TIME LIMIT ***