Master : irene5800 Slaves : irene5803,irene5801,irene5813,irene5802,irene5816,irene5805,irene5820,irene5810,irene5804,irene5817,irene5818,irene5815,irene5806,irene5821,irene5819,irene5811,irene5822,irene5814,irene5809 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform pyrrole as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:51:03 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyrrole Task server running : tcp://10.131.13.1:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000428 s ] [ CPU TIME: 0.030474 s ] <<<<< .. * mo_num 95 MO map initialized: 10399080 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045488 s ] [ CPU TIME: 0.281040 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082072 s ] [ CPU TIME: 4.927667 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087130 s ] [ CPU TIME: 5.568786 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089657 s ] [ CPU TIME: 5.892344 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103051 s ] [ CPU TIME: 7.588652 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103912 s ] [ CPU TIME: 7.695426 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104834 s ] [ CPU TIME: 7.816118 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110391 s ] [ CPU TIME: 8.483963 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131414 s ] [ CPU TIME: 11.137636 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197775 s ] [ CPU TIME: 19.516635 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199196 s ] [ CPU TIME: 19.697038 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017078 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203346 s ] [ CPU TIME: 20.218040 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.271816 s ] [ CPU TIME: 24.936819 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.275410 s ] [ CPU TIME: 25.397503 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.308558 s ] [ CPU TIME: 29.608018 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019821 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.386749 s ] [ CPU TIME: 39.538761 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.399813 s ] [ CPU TIME: 41.198183 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0019 Angstrom Sorting the map AO integrals provided: Size of AO map : 79.9365100860596 MB Number of AO integrals : 6728921 cpu time : 261.184105000000 s wall time : 2.47949504852295 s ( x 105.337619107402 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.121815 GB ] [ VIRT MEM : 8.907021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.629749 s ] [ CPU TIME: 267.120765 s ] <<<<< .. Read mo_coef Buffers : 29.57607 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.933707 s ] [ CPU TIME: 286.048928 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.934500 s ] [ CPU TIME: 286.153218 s ] <<<<< .. 4.000000 % in 2.28952312469482 s 73.0033340454102 MB Molecular integrals provided: Size of MO map 103.897098541260 MB Number of MO integrals: 5481688 cpu time : 302.834017000000 s wall time : 3.38186097145081 s ( x 89.5465601798779 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.977569 s ] [ CPU TIME: 573.272676 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.999426 s ] [ CPU TIME: 576.048895 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.025553 s ] [ CPU TIME: 579.368022 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.026381 s ] [ CPU TIME: 579.473954 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.075592 GB ] [ VIRT MEM : 12.216541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.728472 s ] [ CPU TIME: 2123.416528 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.073483 s ] [ CPU TIME: 2540.030963 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.094402 s ] [ CPU TIME: 2540.031251 s ] <<<<< .. .. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.095246 s ] [ CPU TIME: 2540.031499 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1167570 * Number of unique beta determinants 1167705 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 176.729385 s ] [ CPU TIME: 3902.035752 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 176.731249 s ] [ CPU TIME: 3902.276427 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 176.928494 s ] [ CPU TIME: 3913.589970 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 10.683678 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.031613 s ] [ CPU TIME: 3926.550197 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.065828 s ] [ CPU TIME: 3930.921702 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.066668 s ] [ CPU TIME: 3931.028505 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 10.686108 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.094683 s ] [ CPU TIME: 3934.615270 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.434085 s ] [ CPU TIME: 36438.094630 s ] <<<<< .. .. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.434388 s ] [ CPU TIME: 36438.161028 s ] <<<<< .. * Nuclear repulsion energy 161.2755758666519 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.435388 s ] [ CPU TIME: 36438.288224 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 14.860447 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 505.815319 s ] [ CPU TIME: 36510.985907 s ] <<<<< .. .. >>>>> [ RES MEM : 14.860542 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 505.944306 s ] [ CPU TIME: 36521.287972 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.453783 s ] [ CPU TIME: 36719.876684 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.455594 s ] [ CPU TIME: 36719.877019 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.456238 s ] [ CPU TIME: 36719.877278 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.456950 s ] [ CPU TIME: 36719.877538 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.457581 s ] [ CPU TIME: 36719.877800 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.459513 s ] [ CPU TIME: 36719.878100 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.461224 s ] [ CPU TIME: 36719.878404 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.462088 s ] [ CPU TIME: 36719.878894 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.939602 GB ] [ VIRT MEM : 29.734192 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.491085 s ] [ CPU TIME: 36721.522654 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.139870 GB ] [ VIRT MEM : 31.003704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.842250 s ] [ CPU TIME: 36745.232539 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.155905 s ] [ CPU TIME: 36785.350808 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.159200 s ] [ CPU TIME: 36785.775035 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.163222 s ] [ CPU TIME: 36786.285891 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.204425 s ] [ CPU TIME: 36791.519297 s ] <<<<< .. .. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.204684 s ] [ CPU TIME: 36791.553824 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 64.87935007363558 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5217154838 0.005226 0.689E-10 1 -209.5217154840 0.005226 0.203E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.574650 GB ] [ VIRT MEM : 88.268448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1141.445319 s ] [ CPU TIME: 99250.885568 s ] <<<<< .. .. >>>>> [ RES MEM : 17.387093 GB ] [ VIRT MEM : 31.549679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1142.679369 s ] [ CPU TIME: 99252.114198 s ] <<<<< .. * Energy of state 1 -209.5217154839931 * S^2 of state 1 0.5225943437484452E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 15.816402 GB ] [ VIRT MEM : 29.830921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1373.796006 s ] [ CPU TIME: 101013.975661 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.535221 GB ] [ VIRT MEM : 31.721558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1375.221321 s ] [ CPU TIME: 101015.389299 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1375.535359 s ] [ CPU TIME: 101055.554789 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1375.536418 s ] [ CPU TIME: 101055.693080 s ] <<<<< .. .. >>>>> [ RES MEM : 15.784302 GB ] [ VIRT MEM : 27.637344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1387.399404 s ] [ CPU TIME: 101562.539654 s ] <<<<< .. * Number of selectors 41942991 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.414337 GB ] [ VIRT MEM : 33.449871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1389.885494 s ] [ CPU TIME: 101589.205500 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.5217154839931 .. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1407.418973 s ] [ CPU TIME: 103522.003120 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1408.266099 s ] [ CPU TIME: 103522.849980 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 638 * Number of tasks 42761114 * Number of fragmented tasks 18789 * Number of threads for PT2 128 * Memory (Gb) 41.26444731120020 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 90 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 47.683884 GB ] [ VIRT MEM : 71.576347 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1512.710767 s ] [ CPU TIME: 105092.253330 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 71.828751 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.048386 s ] [ CPU TIME: 108291.593958 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 71.834862 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.049518 s ] [ CPU TIME: 108291.743122 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 71.839119 GB ] [ VIRT MEM : 97.093334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.050511 s ] [ CPU TIME: 108291.862671 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 71.850151 GB ] [ VIRT MEM : 97.163654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.051921 s ] [ CPU TIME: 108292.039387 s ] <<<<< .. 3 -209.574859 0.122E-02 0.354847 0.730E-02 0.008282 0.238E-03 1129.1361 4 -209.574324 0.101E-02 0.351464 0.615E-02 0.008196 0.185E-03 1416.0339 5 -209.573712 0.100E-02 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0.008529 0.199E-04 20297.4412 1479 -209.576228 0.123E-03 0.360888 0.800E-03 0.008528 0.198E-04 20325.7107 1492 -209.576227 0.123E-03 0.360882 0.796E-03 0.008528 0.197E-04 20363.2655 1495 -209.576235 0.122E-03 0.360937 0.796E-03 0.008529 0.197E-04 20384.5387 1499 -209.576232 0.122E-03 0.360911 0.794E-03 0.008529 0.196E-04 20386.0666 1501 -209.576232 0.122E-03 0.360922 0.793E-03 0.008529 0.196E-04 20396.3269 1504 -209.576237 0.122E-03 0.360948 0.793E-03 0.008529 0.196E-04 20404.3186 1507 -209.576246 0.122E-03 0.361003 0.792E-03 0.008531 0.196E-04 20416.1508 1509 -209.576246 0.122E-03 0.361008 0.791E-03 0.008531 0.196E-04 20431.9808 1517 -209.576235 0.121E-03 0.360937 0.789E-03 0.008529 0.195E-04 20434.0182 1520 -209.576230 0.121E-03 0.360901 0.789E-03 0.008528 0.195E-04 20439.2726 1522 -209.576231 0.121E-03 0.360903 0.788E-03 0.008529 0.195E-04 20444.5527 1525 -209.576228 0.121E-03 0.360884 0.787E-03 0.008528 0.195E-04 20457.7325 1526 -209.576228 0.121E-03 0.360878 0.787E-03 0.008528 0.195E-04 20461.2513 1531 -209.576219 0.121E-03 0.360827 0.787E-03 0.008527 0.194E-04 20491.2067 1545 -209.576206 0.120E-03 0.360769 0.780E-03 0.008524 0.193E-04 20527.7118 1552 -209.576208 0.120E-03 0.360789 0.779E-03 0.008524 0.192E-04 20545.3790 1553 -209.576209 0.120E-03 0.360791 0.779E-03 0.008524 0.192E-04 20549.2834 1556 -209.576202 0.120E-03 0.360756 0.778E-03 0.008523 0.192E-04 20562.4066 1558 -209.576205 0.120E-03 0.360779 0.777E-03 0.008523 0.192E-04 20570.3418 1566 -209.576193 0.119E-03 0.360702 0.774E-03 0.008521 0.191E-04 20580.0021 1571 -209.576183 0.119E-03 0.360641 0.773E-03 0.008520 0.191E-04 20588.4571 1572 -209.576181 0.119E-03 0.360629 0.772E-03 0.008520 0.191E-04 20604.2876 1576 -209.576179 0.119E-03 0.360610 0.771E-03 0.008519 0.190E-04 20608.9525 1581 -209.576181 0.118E-03 0.360626 0.770E-03 0.008519 0.190E-04 20621.7755 1584 -209.576179 0.118E-03 0.360612 0.769E-03 0.008519 0.190E-04 20624.0960 1594 -209.576193 0.118E-03 0.360705 0.767E-03 0.008521 0.189E-04 20650.2162 1611 -209.576189 0.117E-03 0.360682 0.764E-03 0.008521 0.189E-04 20686.7202 1615 -209.576186 0.117E-03 0.360666 0.763E-03 0.008520 0.188E-04 20712.5597 1620 -209.576192 0.117E-03 0.360703 0.761E-03 0.008521 0.188E-04 20724.9831 1623 -209.576187 0.117E-03 0.360677 0.760E-03 0.008520 0.187E-04 20740.9592 1626 -209.576185 0.117E-03 0.360662 0.758E-03 0.008520 0.187E-04 20743.5291 1627 -209.576183 0.117E-03 0.360651 0.758E-03 0.008520 0.187E-04 20745.4206 1630 -209.576191 0.116E-03 0.360694 0.757E-03 0.008521 0.187E-04 20754.0725 1632 -209.576186 0.116E-03 0.360656 0.757E-03 0.008520 0.187E-04 20760.6493 1633 -209.576185 0.116E-03 0.360648 0.756E-03 0.008520 0.187E-04 20766.8043 1636 -209.576184 0.116E-03 0.360647 0.755E-03 0.008520 0.187E-04 20769.2215 1643 -209.576188 0.116E-03 0.360669 0.752E-03 0.008521 0.186E-04 20788.8013 1652 -209.576179 0.115E-03 0.360608 0.750E-03 0.008519 0.185E-04 20818.0197 1668 -209.576164 0.115E-03 0.360504 0.745E-03 0.008517 0.184E-04 20848.6627 1677 -209.576170 0.115E-03 0.360538 0.745E-03 0.008518 0.184E-04 20883.1137 1680 -209.576168 0.115E-03 0.360518 0.745E-03 0.008518 0.184E-04 20885.6640 1685 -209.576167 0.114E-03 0.360514 0.744E-03 0.008518 0.184E-04 20889.5290 1690 -209.576171 0.114E-03 0.360538 0.742E-03 0.008518 0.183E-04 20907.3265 1692 -209.576175 0.114E-03 0.360561 0.742E-03 0.008519 0.184E-04 20928.9081 1698 -209.576179 0.114E-03 0.360602 0.742E-03 0.008519 0.183E-04 20932.1437 1705 -209.576177 0.114E-03 0.360587 0.740E-03 0.008519 0.183E-04 20954.1710 1715 -209.576178 0.113E-03 0.360604 0.738E-03 0.008519 0.182E-04 20974.2142 1718 -209.576184 0.114E-03 0.360641 0.738E-03 0.008520 0.182E-04 20981.7046 1727 -209.576191 0.113E-03 0.360695 0.735E-03 0.008521 0.182E-04 21013.3160 1735 -209.576192 0.113E-03 0.360713 0.733E-03 0.008521 0.181E-04 21029.7247 1741 -209.576182 0.113E-03 0.360643 0.732E-03 0.008519 0.181E-04 21057.6434 1750 -209.576172 0.112E-03 0.360578 0.730E-03 0.008518 0.180E-04 21069.1461 1751 -209.576171 0.112E-03 0.360574 0.730E-03 0.008518 0.180E-04 21071.1406 1759 -209.576185 0.112E-03 0.360653 0.729E-03 0.008520 0.180E-04 21084.0670 1760 -209.576185 0.112E-03 0.360651 0.729E-03 0.008520 0.180E-04 21089.2954 1762 -209.576188 0.112E-03 0.360665 0.728E-03 0.008521 0.180E-04 21096.4748 1769 -209.576175 0.112E-03 0.360584 0.726E-03 0.008519 0.180E-04 21117.5506 1774 -209.576190 0.112E-03 0.360683 0.730E-03 0.008521 0.181E-04 21137.0779 1779 -209.576193 0.112E-03 0.360700 0.729E-03 0.008522 0.180E-04 21145.5217 1792 -209.576205 0.112E-03 0.360791 0.726E-03 0.008523 0.179E-04 21183.3235 1797 -209.576213 0.112E-03 0.360840 0.726E-03 0.008524 0.179E-04 21191.7733 1806 -209.576207 0.111E-03 0.360798 0.723E-03 0.008524 0.179E-04 21222.0755 1813 -209.576218 0.111E-03 0.360881 0.723E-03 0.008525 0.178E-04 21229.5676 1814 -209.576215 0.111E-03 0.360863 0.722E-03 0.008525 0.178E-04 21235.7845 1822 -209.576185 0.111E-03 0.360676 0.720E-03 0.008520 0.178E-04 21247.6724 1823 -209.576183 0.111E-03 0.360661 0.719E-03 0.008519 0.178E-04 21252.5458 1825 -209.576184 0.111E-03 0.360670 0.719E-03 0.008520 0.178E-04 21255.9450 1826 -209.576184 0.111E-03 0.360671 0.718E-03 0.008520 0.178E-04 21259.3190 1835 -209.576180 0.110E-03 0.360652 0.717E-03 0.008519 0.177E-04 21279.9486 1846 -209.576185 0.110E-03 0.360683 0.714E-03 0.008519 0.176E-04 21300.8932 1848 -209.576188 0.110E-03 0.360704 0.713E-03 0.008520 0.176E-04 21313.0695 1864 -209.576183 0.109E-03 0.360665 0.711E-03 0.008519 0.176E-04 21343.1210 1867 -209.576186 0.109E-03 0.360691 0.710E-03 0.008520 0.175E-04 21352.3811 1875 -209.576184 0.109E-03 0.360671 0.709E-03 0.008519 0.175E-04 21368.3784 1876 -209.576181 0.109E-03 0.360656 0.709E-03 0.008519 0.175E-04 21374.6144 1879 -209.576181 0.109E-03 0.360655 0.708E-03 0.008519 0.175E-04 21383.8821 1881 -209.576185 0.109E-03 0.360678 0.708E-03 0.008519 0.175E-04 21391.8828 1882 -209.576182 0.109E-03 0.360663 0.708E-03 0.008519 0.175E-04 21474.3230 1942 -209.576196 0.107E-03 0.360757 0.697E-03 0.008521 0.172E-04 21479.2519 1944 -209.576197 0.107E-03 0.360765 0.696E-03 0.008521 0.172E-04 21480.9980 1945 -209.576205 0.107E-03 0.360815 0.698E-03 0.008522 0.173E-04 21482.3650 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.522290072830712E-003 ------- .. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23078.572928 s ] [ CPU TIME: 2845721.970854 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23079.497473 s ] [ CPU TIME: 2845722.895136 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9276855233639392 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.52171548 # PT2 -0.05448869 0.00010723 # rPT2 -0.05402825 0.00010632 # # E+PT2 -209.57620417 0.00010723 # E+rPT2 -209.57574373 0.00010632 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 5.225943437484452E-003 E = -209.521715483993 Variance = 0.360817435984348 +/- 6.962299170736036E-004 PT norm = 9.231625031829831E-002 +/- 9.327025829101709E-005 PT2 = -5.448868961232414E-002 +/- 1.072255749608201E-004 rPT2 = -5.402824523431130E-002 +/- 1.063194894314897E-004 E+PT2 = -209.576204173605 +/- 1.072255749608201E-004 E+rPT2 = -209.575743729227 +/- 1.063194894314897E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 31.071209 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23095.778116 s ] [ CPU TIME: 2847464.474842 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 161.275575866652 Ven = -810.306281457767 Vee = 230.133462968965 Vecp = 0.000000000000000E+000 T = 209.375527138157 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.071255 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23148.838209 s ] [ CPU TIME: 2854255.527064 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23148.863283 s ] [ CPU TIME: 2854258.710047 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23148.883080 s ] [ CPU TIME: 2854261.217771 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23148.977750 s ] [ CPU TIME: 2854273.225467 s ] <<<<< .. * Number of unique alpha determinants 1999221 * Number of unique beta determinants 1998190 .. >>>>> [ RES MEM : 43.583855 GB ] [ VIRT MEM : 61.052277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24591.546948 s ] [ CPU TIME: 2993452.448925 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 127.9939227029681 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5217154840 0.005226 0.176E-02 1 -209.5317063484 0.004601 0.161E-03 2 -209.5318854260 0.004574 0.821E-05 3 -209.5319104092 0.004591 0.125E-05 4 -209.5319144299 0.004594 0.238E-06 5 -209.5319151864 0.004588 0.427E-07 6 -209.5319153275 0.004584 0.903E-08 7 -209.5319153569 0.004583 0.210E-08 8 -209.5319153636 0.004584 0.467E-09 9 -209.5319153651 0.004584 0.104E-09 10 -209.5319153655 0.004583 0.227E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 131.152534 GB ] [ VIRT MEM : 173.774708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38085.636011 s ] [ CPU TIME: 4340202.840603 s ] <<<<< .. .. >>>>> [ RES MEM : 43.027477 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38092.699512 s ] [ CPU TIME: 4340209.876182 s ] <<<<< .. * Energy of state 1 -209.5319153654866 * S^2 of state 1 0.4583492844602210E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 43.019016 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38506.810376 s ] [ CPU TIME: 4343555.484183 s ] <<<<< .. * Number of generators 83885986 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 41.006027 GB ] [ VIRT MEM : 54.745258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38536.528114 s ] [ CPU TIME: 4344553.381756 s ] <<<<< .. * Number of selectors 83885986 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.5319153654866 .. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38582.935923 s ] [ CPU TIME: 4348789.066933 s ] <<<<< .. * Number of generators 83885986 * Number of comb teeth 100 .. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38584.783947 s ] [ CPU TIME: 4348790.914462 s ] <<<<< .. * Number of selectors 83885986 * pt2_n_tasks_max 638 * Number of tasks 84734502 * Number of fragmented tasks 19519 * Number of threads for PT2 128 * Memory (Gb) 45.83788325719536 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.579957 0.385E-02 0.330618 0.280E-01 0.007239 0.535E-03 2417.8345 4 -209.579897 0.258E-02 0.330268 0.188E-01 0.007227 0.359E-03 3008.0634 5 -209.579928 0.195E-02 0.330456 0.142E-01 0.007230 0.272E-03 3540.9078 6 -209.579490 0.164E-02 0.327450 0.119E-01 0.007167 0.229E-03 4111.3796 7 -209.579536 0.137E-02 0.326939 0.997E-02 0.007188 0.193E-03 4587.8553 8 -209.580152 0.135E-02 0.330559 0.939E-02 0.007293 0.198E-03 5155.6662 9 -209.579658 0.129E-02 0.327411 0.886E-02 0.007214 0.192E-03 5726.6751 10 -209.579998 0.120E-02 0.328915 0.805E-02 0.007280 0.184E-03 5787.8262 11 -209.579782 0.110E-02 0.327967 0.732E-02 0.007237 0.172E-03 5867.4583 12 -209.579911 0.101E-02 0.329139 0.678E-02 0.007249 0.157E-03 6294.2516 13 -209.580147 0.962E-03 0.330013 0.629E-02 0.007299 0.153E-03 6473.6702 14 -209.580586 0.995E-03 0.332415 0.630E-02 0.007375 0.161E-03 6867.3882 15 -209.579936 0.114E-02 0.328196 0.727E-02 0.007274 0.182E-03 7223.8975 16 -209.579419 0.119E-02 0.324723 0.766E-02 0.007196 0.188E-03 7268.4626 17 -209.579472 0.111E-02 0.325310 0.721E-02 0.007201 0.176E-03 7371.9700 18 -209.580075 0.121E-02 0.328957 0.773E-02 0.007302 0.195E-03 7645.9498 19 -209.580080 0.115E-02 0.328702 0.731E-02 0.007311 0.185E-03 8088.6630 20 -209.579925 0.110E-02 0.327976 0.697E-02 0.007283 0.177E-03 8501.0604 21 -209.579694 0.107E-02 0.326251 0.685E-02 0.007251 0.172E-03 8560.6172 22 -209.579566 0.103E-02 0.325766 0.654E-02 0.007224 0.166E-03 8761.8217 23 -209.579358 0.100E-02 0.324059 0.648E-02 0.007198 0.161E-03 8949.0518 24 -209.579293 0.964E-03 0.323388 0.624E-02 0.007193 0.154E-03 9185.4969 25 -209.579216 0.927E-03 0.323149 0.599E-02 0.007176 0.148E-03 9253.0355 26 -209.579196 0.890E-03 0.322823 0.576E-02 0.007179 0.143E-03 9357.8787 27 -209.579141 0.858E-03 0.322539 0.555E-02 0.007169 0.137E-03 9721.6450 28 -209.578962 0.846E-03 0.321442 0.546E-02 0.007141 0.135E-03 10124.9208 29 -209.578901 0.819E-03 0.320534 0.535E-02 0.007144 0.131E-03 10467.5964 30 -209.578775 0.801E-03 0.319427 0.528E-02 0.007129 0.127E-03 10805.8666 31 -209.578518 0.817E-03 0.317546 0.545E-02 0.007093 0.128E-03 10865.8493 32 -209.578588 0.794E-03 0.318483 0.536E-02 0.007095 0.124E-03 11252.7758 33 -209.578568 0.770E-03 0.318380 0.519E-02 0.007090 0.120E-03 11296.6855 34 -209.578405 0.765E-03 0.317348 0.515E-02 0.007064 0.120E-03 11702.2090 35 -209.578424 0.743E-03 0.317437 0.500E-02 0.007068 0.116E-03 11864.4184 36 -209.578586 0.740E-03 0.318664 0.501E-02 0.007088 0.115E-03 11953.7792 37 -209.578650 0.723E-03 0.318900 0.488E-02 0.007103 0.113E-03 12033.7475 38 -209.578752 0.711E-03 0.319890 0.485E-02 0.007112 0.110E-03 12051.5318 39 -209.578843 0.698E-03 0.320921 0.484E-02 0.007118 0.107E-03 12253.5660 40 -209.578656 0.706E-03 0.319659 0.488E-02 0.007089 0.109E-03 12392.7218 41 -209.578801 0.703E-03 0.320758 0.489E-02 0.007109 0.108E-03 12675.5858 42 -209.578852 0.688E-03 0.321088 0.478E-02 0.007116 0.106E-03 12975.5897 43 -209.578988 0.686E-03 0.321815 0.472E-02 0.007141 0.106E-03 13333.2785 44 -209.578878 0.679E-03 0.321051 0.467E-02 0.007125 0.105E-03 13356.1724 45 -209.578882 0.663E-03 0.321250 0.457E-02 0.007122 0.103E-03 13572.4515 46 -209.578907 0.649E-03 0.321382 0.447E-02 0.007126 0.100E-03 13587.8613 47 -209.578948 0.636E-03 0.321736 0.440E-02 0.007131 0.982E-04 13955.0908 48 -209.578683 0.677E-03 0.319847 0.470E-02 0.007092 0.104E-03 14002.6275 49 -209.578676 0.663E-03 0.319832 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