Master : irene5308 Slaves : irene5338,irene5312,irene5332,irene5341,irene5314,irene5336,irene5316,irene5345,irene5309,irene5337,irene5343,irene5344,irene5330,irene5318,irene5342,irene5317,irene5339,irene5335,irene5313 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 benzene_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 30/06/2021 10:12:32 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : benzene_opt Task server running : tcp://10.131.9.49:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042950 s ] <<<<< .. * mo_num 114 MO map initialized: 21487290 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051981 s ] [ CPU TIME: 0.586765 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056518 s ] [ CPU TIME: 1.153136 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071387 s ] [ CPU TIME: 3.038902 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116868 s ] [ CPU TIME: 8.818143 s ] <<<<< .. AO map initialized : 26357430 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233177 s ] [ CPU TIME: 23.582236 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.236370 s ] [ CPU TIME: 23.986744 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.264150 s ] [ CPU TIME: 27.491292 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.267948 s ] [ CPU TIME: 27.974276 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.280725 s ] [ CPU TIME: 29.541892 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288531 s ] [ CPU TIME: 30.465725 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289795 s ] [ CPU TIME: 30.626447 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.337176 s ] [ CPU TIME: 36.634978 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022274 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.431551 s ] [ CPU TIME: 44.472694 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.434159 s ] [ CPU TIME: 44.808747 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.442366 s ] [ CPU TIME: 45.849222 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022549 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.488025 s ] [ CPU TIME: 51.650707 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022572 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.515903 s ] [ CPU TIME: 55.191954 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0805 Angstrom Sorting the map AO integrals provided: Size of AO map : 162.047611236572 MB Number of AO integrals : 13766439 cpu time : 527.164614000000 s wall time : 4.47887182235718 s ( x 117.700312692262 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.204853 GB ] [ VIRT MEM : 9.048458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.602882 s ] [ CPU TIME: 536.031922 s ] <<<<< .. Read mo_coef Buffers : 51.06487 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.707918 s ] [ CPU TIME: 546.235513 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.708848 s ] [ CPU TIME: 546.357453 s ] <<<<< .. 5.833333 % in 4.98568105697632 s 409.834186553955 MB Starting slaves Molecular integrals provided: Size of MO map 409.834186553955 MB Number of MO integrals: 21482882 cpu time : 606.635665000000 s wall time : 6.07728481292725 s ( x 99.8201801748044 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.689317 s ] [ CPU TIME: 1144.673309 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.691024 s ] [ CPU TIME: 1144.891471 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.739969 s ] [ CPU TIME: 1151.108809 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.741124 s ] [ CPU TIME: 1151.255826 s ] <<<<< .. * Dimension of the psi arrays 83886080 Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 6.446453 GB ] [ VIRT MEM : 15.299229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.479610 s ] [ CPU TIME: 4222.810991 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.927449 s ] [ CPU TIME: 5056.855502 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.928521 s ] [ CPU TIME: 5056.855780 s ] <<<<< .. .. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.929290 s ] [ CPU TIME: 5056.856017 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 3441296 * Number of unique beta determinants 3438656 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.056541 s ] [ CPU TIME: 9552.443380 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.057902 s ] [ CPU TIME: 9552.601240 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.060423 s ] [ CPU TIME: 9552.885777 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.298621 s ] [ CPU TIME: 9583.016489 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.299686 s ] [ CPU TIME: 9583.153089 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 21.582253 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.448412 s ] [ CPU TIME: 9602.188205 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2817.495843 s ] [ CPU TIME: 12782.470533 s ] <<<<< .. .. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2817.496003 s ] [ CPU TIME: 12782.470658 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2817.496800 s ] [ CPU TIME: 12782.470963 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 25.722244 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2821.286312 s ] [ CPU TIME: 12811.367453 s ] <<<<< .. .. >>>>> [ RES MEM : 25.725243 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2821.577389 s ] [ CPU TIME: 12834.697314 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2837.999622 s ] [ CPU TIME: 12983.485044 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.004205 s ] [ CPU TIME: 12983.485398 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.019202 s ] [ CPU TIME: 12983.485702 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.028364 s ] [ CPU TIME: 12983.485981 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.038889 s ] [ CPU TIME: 12983.486260 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.057955 s ] [ CPU TIME: 12983.486598 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.065220 s ] [ CPU TIME: 12983.486853 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.069699 s ] [ CPU TIME: 12983.487134 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.091952 s ] [ CPU TIME: 12986.277928 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.104056 s ] [ CPU TIME: 12987.817272 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.113467 s ] [ CPU TIME: 12989.011146 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 30.686699 GB ] [ VIRT MEM : 40.179710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2838.819949 s ] [ CPU TIME: 13010.156562 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.704931 s ] [ CPU TIME: 13123.371950 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.719936 s ] [ CPU TIME: 13125.282385 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.745398 s ] [ CPU TIME: 13128.515088 s ] <<<<< .. .. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.745679 s ] [ CPU TIME: 13128.552779 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) 135.5632792450488 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.5413391315 0.002369 0.728E-10 1 -231.5413391318 0.002369 0.270E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 85.107887 GB ] [ VIRT MEM : 143.460911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7028.363021 s ] [ CPU TIME: 21163.516572 s ] <<<<< .. .. >>>>> [ RES MEM : 30.732983 GB ] [ VIRT MEM : 40.333450 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7031.031957 s ] [ CPU TIME: 21166.181243 s ] <<<<< .. * Energy of state 1 -231.5413391317574 * S^2 of state 1 0.2368804435497739E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 27.552868 GB ] [ VIRT MEM : 37.089767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7650.301759 s ] [ CPU TIME: 25066.816610 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 30.990433 GB ] [ VIRT MEM : 40.528744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7653.301111 s ] [ CPU TIME: 25081.016824 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7654.390494 s ] [ CPU TIME: 25205.895001 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7654.425974 s ] [ CPU TIME: 25205.895520 s ] <<<<< .. .. >>>>> [ RES MEM : 31.629410 GB ] [ VIRT MEM : 41.166222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7705.311021 s ] [ CPU TIME: 25819.216350 s ] <<<<< .. * Number of selectors 83885823 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 42.894135 GB ] [ VIRT MEM : 52.417713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7711.247213 s ] [ CPU TIME: 25853.356520 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.5413391317574 .. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7764.136903 s ] [ CPU TIME: 30849.031697 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 .. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7766.311019 s ] [ CPU TIME: 30851.205241 s ] <<<<< .. * Number of selectors 83885823 * pt2_n_tasks_max 870 * Number of tasks 88943019 * Number of fragmented tasks 177189 * Number of threads for PT2 128 * Memory (Gb) 81.96722262803465 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 108 Active MOs: 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 95.136703 GB ] [ VIRT MEM : 124.921143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7999.110844 s ] [ CPU TIME: 35445.311350 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 168.238243 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8210.674687 s ] [ CPU TIME: 52780.449793 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 168.328316 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8210.705720 s ] [ CPU TIME: 52784.393569 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 168.336758 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8210.709370 s ] [ CPU TIME: 52784.859174 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 168.350311 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8210.714856 s ] [ CPU TIME: 52785.557867 s ] <<<<< .. 3 -231.568479 0.261E-02 0.200710 0.212E-01 0.003853 0.345E-03 7447.4674 4 -231.569135 0.189E-02 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0.224268 0.141E-02 0.004104 0.213E-04 43461.5677 539 -231.570910 0.167E-03 0.224521 0.141E-02 0.004107 0.213E-04 43525.3610 540 -231.570923 0.167E-03 0.224632 0.141E-02 0.004109 0.213E-04 43576.2015 541 -231.570920 0.167E-03 0.224612 0.141E-02 0.004108 0.213E-04 43594.8726 542 -231.570912 0.167E-03 0.224546 0.141E-02 0.004107 0.213E-04 43625.2339 544 -231.570907 0.166E-03 0.224526 0.140E-02 0.004106 0.212E-04 43681.1252 545 -231.570898 0.166E-03 0.224468 0.140E-02 0.004105 0.212E-04 43783.3785 548 -231.570901 0.166E-03 0.224492 0.140E-02 0.004105 0.211E-04 43797.4466 549 -231.570906 0.165E-03 0.224526 0.139E-02 0.004106 0.211E-04 43806.7048 552 -231.570914 0.165E-03 0.224591 0.139E-02 0.004107 0.210E-04 43878.1616 554 -231.570927 0.164E-03 0.224709 0.138E-02 0.004108 0.210E-04 43923.3521 555 -231.570923 0.164E-03 0.224666 0.138E-02 0.004108 0.209E-04 43942.3943 556 -231.570923 0.164E-03 0.224661 0.138E-02 0.004108 0.209E-04 43980.4589 557 -231.570936 0.164E-03 0.224764 0.138E-02 0.004110 0.209E-04 44007.8502 558 -231.570946 0.164E-03 0.224860 0.138E-02 0.004111 0.209E-04 44034.0741 559 -231.570943 0.164E-03 0.224830 0.138E-02 0.004110 0.209E-04 44087.2836 560 -231.570948 0.163E-03 0.224893 0.138E-02 0.004111 0.208E-04 44114.6610 562 -231.570959 0.163E-03 0.224978 0.138E-02 0.004112 0.208E-04 44199.1209 565 -231.570946 0.163E-03 0.224854 0.137E-02 0.004111 0.207E-04 44230.0679 566 -231.570946 0.162E-03 0.224850 0.137E-02 0.004111 0.207E-04 44291.8263 567 -231.570949 0.162E-03 0.224890 0.137E-02 0.004111 0.207E-04 44312.5653 568 -231.570944 0.162E-03 0.224850 0.137E-02 0.004110 0.206E-04 44360.8851 569 -231.570948 0.162E-03 0.224905 0.137E-02 0.004111 0.206E-04 44387.6867 571 -231.570960 0.162E-03 0.225001 0.137E-02 0.004112 0.206E-04 44442.7401 573 -231.570959 0.161E-03 0.224994 0.136E-02 0.004112 0.205E-04 44508.9257 576 -231.570954 0.161E-03 0.224962 0.136E-02 0.004111 0.205E-04 44615.0898 578 -231.570968 0.160E-03 0.225030 0.135E-02 0.004114 0.205E-04 44621.2943 579 -231.570963 0.160E-03 0.224985 0.135E-02 0.004113 0.204E-04 44647.3924 580 -231.570971 0.160E-03 0.225051 0.135E-02 0.004114 0.204E-04 44683.3765 582 -231.570964 0.160E-03 0.225000 0.135E-02 0.004113 0.204E-04 44691.2378 583 -231.570958 0.160E-03 0.224968 0.135E-02 0.004112 0.204E-04 44736.9279 584 -231.570958 0.159E-03 0.224967 0.134E-02 0.004112 0.203E-04 44738.2243 585 -231.570953 0.159E-03 0.224939 0.134E-02 0.004111 0.203E-04 44796.3250 586 -231.570946 0.159E-03 0.224893 0.134E-02 0.004110 0.203E-04 44812.2900 587 -231.570938 0.159E-03 0.224828 0.134E-02 0.004109 0.203E-04 44861.5028 592 -231.570939 0.158E-03 0.224819 0.133E-02 0.004110 0.202E-04 44939.0224 593 -231.570939 0.158E-03 0.224832 0.133E-02 0.004110 0.202E-04 45030.6940 594 -231.570936 0.158E-03 0.224810 0.133E-02 0.004109 0.201E-04 45046.6054 595 -231.570940 0.158E-03 0.224846 0.133E-02 0.004110 0.201E-04 45062.3285 596 -231.570931 0.158E-03 0.224768 0.133E-02 0.004108 0.201E-04 45076.9658 597 -231.570930 0.157E-03 0.224755 0.133E-02 0.004108 0.201E-04 45097.8318 600 -231.570937 0.157E-03 0.224819 0.132E-02 0.004109 0.200E-04 45142.9060 601 -231.570940 0.156E-03 0.224844 0.132E-02 0.004110 0.199E-04 45161.5452 602 -231.570954 0.157E-03 0.224956 0.132E-02 0.004111 0.200E-04 45208.6866 606 -231.570981 0.157E-03 0.225238 0.133E-02 0.004114 0.199E-04 45292.9616 607 -231.570987 0.157E-03 0.225290 0.133E-02 0.004114 0.199E-04 45337.8878 608 -231.570990 0.156E-03 0.225318 0.132E-02 0.004115 0.199E-04 45447.2997 612 -231.570977 0.156E-03 0.225204 0.132E-02 0.004113 0.198E-04 45494.3475 614 -231.570977 0.156E-03 0.225183 0.132E-02 0.004113 0.198E-04 45533.5380 616 -231.570986 0.155E-03 0.225242 0.131E-02 0.004115 0.197E-04 45557.8444 619 -231.570987 0.155E-03 0.225258 0.131E-02 0.004115 0.197E-04 45648.0019 620 -231.570987 0.154E-03 0.225266 0.131E-02 0.004115 0.196E-04 45688.2087 622 -231.570995 0.154E-03 0.225322 0.130E-02 0.004116 0.196E-04 45702.5628 624 -231.570992 0.154E-03 0.225306 0.130E-02 0.004115 0.195E-04 45777.8183 625 -231.570988 0.153E-03 0.225273 0.130E-02 0.004115 0.195E-04 45868.1051 628 -231.570993 0.153E-03 0.225342 0.130E-02 0.004115 0.195E-04 45877.9520 630 -231.571008 0.153E-03 0.225470 0.130E-02 0.004117 0.195E-04 45906.7256 634 -231.571012 0.152E-03 0.225480 0.129E-02 0.004118 0.194E-04 45999.6891 635 -231.571012 0.152E-03 0.225488 0.129E-02 0.004117 0.194E-04 46020.6953 637 -231.571001 0.152E-03 0.225401 0.128E-02 0.004116 0.193E-04 46066.1441 638 -231.571003 0.152E-03 0.225428 0.128E-02 0.004116 0.193E-04 46095.4454 639 -231.570998 0.151E-03 0.225391 0.128E-02 0.004116 0.193E-04 46139.2121 640 -231.571006 0.151E-03 0.225473 0.128E-02 0.004116 0.192E-04 46164.7349 642 -231.570996 0.151E-03 0.225379 0.128E-02 0.004115 0.192E-04 46202.7538 643 -231.570995 0.151E-03 0.225376 0.128E-02 0.004115 0.192E-04 46293.8487 649 -231.571003 0.151E-03 0.225475 0.128E-02 0.004116 0.192E-04 46354.4527 651 -231.570994 0.151E-03 0.225409 0.128E-02 0.004114 0.191E-04 46383.8235 652 -231.570985 0.151E-03 0.225329 0.128E-02 0.004113 0.191E-04 46409.6507 653 -231.570975 0.151E-03 0.225246 0.128E-02 0.004112 0.191E-04 46423.7249 656 -231.570968 0.150E-03 0.225172 0.127E-02 0.004111 0.191E-04 46457.7542 657 -231.570963 0.150E-03 0.225131 0.127E-02 0.004111 0.190E-04 46506.1609 658 -231.570953 0.150E-03 0.225054 0.127E-02 0.004110 0.191E-04 46525.5351 661 -231.570973 0.150E-03 0.225228 0.127E-02 0.004112 0.191E-04 46578.5755 662 -231.570967 0.150E-03 0.225173 0.127E-02 0.004111 0.191E-04 46599.4005 663 -231.570966 0.150E-03 0.225181 0.127E-02 0.004111 0.190E-04 46612.1616 664 -231.570959 0.150E-03 0.225121 0.127E-02 0.004110 0.190E-04 46717.4694 667 -231.570962 0.150E-03 0.225120 0.127E-02 0.004111 0.190E-04 46731.3475 669 -231.570968 0.149E-03 0.225198 0.126E-02 0.004111 0.190E-04 46761.0710 670 -231.570964 0.149E-03 0.225156 0.126E-02 0.004111 0.189E-04 46776.5028 672 -231.570972 0.149E-03 0.225193 0.126E-02 0.004112 0.189E-04 46814.9049 673 -231.570967 0.149E-03 0.225144 0.126E-02 0.004112 0.189E-04 46831.5446 675 -231.570954 0.149E-03 0.225052 0.126E-02 0.004110 0.189E-04 46876.4196 678 -231.570952 0.148E-03 0.225041 0.125E-02 0.004110 0.189E-04 46919.2543 679 -231.570944 0.148E-03 0.224969 0.125E-02 0.004109 0.189E-04 46946.4206 680 -231.570939 0.148E-03 0.224931 0.125E-02 0.004108 0.188E-04 46960.0455 683 -231.570937 0.148E-03 0.224895 0.125E-02 0.004108 0.188E-04 47058.5150 684 -231.570933 0.147E-03 0.224859 0.125E-02 0.004108 0.187E-04 47239.7806 687 -231.570919 0.147E-03 0.224727 0.124E-02 0.004106 0.187E-04 47241.3847 691 -231.570924 0.147E-03 0.224758 0.124E-02 0.004107 0.187E-04 47244.6194 700 -231.570906 0.146E-03 0.224663 0.124E-02 0.004104 0.186E-04 47253.6393 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.103809088145558E-003 ------- .. >>>>> [ RES MEM : 49.746395 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55448.350629 s ] [ CPU TIME: 5973674.625332 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 49.746597 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55450.392965 s ] [ CPU TIME: 5973676.667244 s ] <<<<< .. * Number of selectors 83885823 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9652983239634095 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.54133913 # PT2 -0.02956660 0.00014617 # rPT2 -0.02944576 0.00014557 # # E+PT2 -231.57090573 0.00014617 # E+rPT2 -231.57078489 0.00014557 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 2.368804435497739E-003 E = -231.541339131757 Variance = 0.224663087447338 +/- 1.235608699853530E-003 PT norm = 6.406097945040770E-002 +/- 1.450925776359056E-004 PT2 = -2.956659821234688E-002 +/- 1.461667805814098E-004 rPT2 = -2.944575844124834E-002 +/- 1.455693915892500E-004 E+PT2 = -231.570905729970 +/- 1.461667805814098E-004 E+rPT2 = -231.570784890199 +/- 1.455693915892500E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 52.871735 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55485.687558 s ] [ CPU TIME: 5977342.599316 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 = 203.879818464995 Ven = -945.360928265483 Vee = 278.487315003914 Vecp = 0.000000000000000E+000 T = 231.452455664816 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 52.871773 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55949.142990 s ] [ CPU TIME: 6036659.694313 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55949.160664 s ] [ CPU TIME: 6036661.933121 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55949.177017 s ] [ CPU TIME: 6036664.004526 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 52.871784 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55949.226041 s ] [ CPU TIME: 6036670.208163 s ] <<<<< .. * Number of unique alpha determinants 6094368 * Number of unique beta determinants 6103631 * Saved determinants 167772160 .. >>>>> [ RES MEM : 79.432789 GB ] [ VIRT MEM : 88.944092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68975.520418 s ] [ CPU TIME: 6068595.625203 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 167772160 * Number of threads for diagonalization 128 * Memory(Gb) 167.0375965535641 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.5413391318 0.002369 0.891E-03