Master : irene5398 Slaves : irene5402,irene5400,irene5399,irene5401,irene5406,irene5407,irene5415,irene5413,irene5409,irene5403,irene5411,irene5404,irene5410,irene5414,irene5408,irene5416,irene5405,irene5412,irene5417 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 thiophene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:52:23 =============== 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 : thiophene Task server running : tcp://10.131.9.177:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000318 s ] [ CPU TIME: 0.029898 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016319 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038703 s ] [ CPU TIME: 0.253332 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044211 s ] [ CPU TIME: 0.957006 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046670 s ] [ CPU TIME: 1.269532 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049605 s ] [ CPU TIME: 1.642722 s ] <<<<< .. AO map initialized : 12253725 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054923 s ] [ CPU TIME: 2.311661 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055722 s ] [ CPU TIME: 2.413116 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056582 s ] [ CPU TIME: 2.522689 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064420 s ] [ CPU TIME: 3.463345 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070201 s ] [ CPU TIME: 4.181140 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075361 s ] [ CPU TIME: 4.773628 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076619 s ] [ CPU TIME: 4.934266 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080532 s ] [ CPU TIME: 5.423987 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210418 s ] [ CPU TIME: 17.452077 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.213004 s ] [ CPU TIME: 17.785165 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.278655 s ] [ CPU TIME: 26.123801 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295101 s ] [ CPU TIME: 28.211214 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.299146 s ] [ CPU TIME: 28.726669 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0748 Angstrom Sorting the map AO integrals provided: Size of AO map : 75.8041572570801 MB Number of AO integrals : 6444674 cpu time : 399.558886000000 s wall time : 3.29223895072937 s ( x 121.363877889690 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.121559 GB ] [ VIRT MEM : 8.907005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.346069 s ] [ CPU TIME: 401.240566 s ] <<<<< .. Read mo_coef Buffers : 28.68890 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.433305 s ] [ CPU TIME: 408.886762 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.434117 s ] [ CPU TIME: 408.991809 s ] <<<<< .. 6.060606 % in 2.30690002441406 s 95.9290466308594 MB Molecular integrals provided: Size of MO map 96.5389404296875 MB Number of MO integrals: 5235626 cpu time : 261.296703000000 s wall time : 2.71629810333252 s ( x 96.1958861140555 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.143211 s ] [ CPU TIME: 673.293798 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.145330 s ] [ CPU TIME: 673.564072 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.308906 s ] [ CPU TIME: 687.560017 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.309776 s ] [ CPU TIME: 687.560450 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 2.999336 GB ] [ VIRT MEM : 12.123554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.312536 s ] [ CPU TIME: 2352.891542 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.361160 s ] [ CPU TIME: 2765.875393 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.362142 s ] [ CPU TIME: 2765.875672 s ] <<<<< .. .. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.366472 s ] [ CPU TIME: 2765.875922 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1208703 * Number of unique beta determinants 1209041 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.546909 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.997289 s ] [ CPU TIME: 4051.029234 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.005117 s ] [ CPU TIME: 4052.007296 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.108032 s ] [ CPU TIME: 4060.181022 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.244511 s ] [ CPU TIME: 4077.338018 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.272178 s ] [ CPU TIME: 4080.877849 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.273186 s ] [ CPU TIME: 4081.006179 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 10.559601 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.300275 s ] [ CPU TIME: 4084.472638 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.991566 s ] [ CPU TIME: 37906.579682 s ] <<<<< .. .. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.991805 s ] [ CPU TIME: 37906.579897 s ] <<<<< .. * Nuclear repulsion energy 202.7006506490766 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.999468 s ] [ CPU TIME: 37906.580409 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 14.790108 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.440382 s ] [ CPU TIME: 37978.087904 s ] <<<<< .. .. >>>>> [ RES MEM : 14.790222 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.462766 s ] [ CPU TIME: 38017.960748 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.011946 s ] [ CPU TIME: 38203.019634 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.047501 s ] [ CPU TIME: 38203.020067 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.048445 s ] [ CPU TIME: 38203.020324 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.076367 s ] [ CPU TIME: 38203.020609 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.077150 s ] [ CPU TIME: 38203.020858 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.081317 s ] [ CPU TIME: 38203.021157 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.082892 s ] [ CPU TIME: 38203.021447 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.101111 s ] [ CPU TIME: 38203.021734 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.813255 GB ] [ VIRT MEM : 29.849323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.144828 s ] [ CPU TIME: 38205.495374 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 16.965931 GB ] [ VIRT MEM : 31.009441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.499542 s ] [ CPU TIME: 38229.947640 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.862151 s ] [ CPU TIME: 38276.327408 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.866488 s ] [ CPU TIME: 38276.884165 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.878399 s ] [ CPU TIME: 38278.397078 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.883444 s ] [ CPU TIME: 38279.038315 s ] <<<<< .. .. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.883689 s ] [ CPU TIME: 38279.071354 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) 65.09632001072168 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9862823999 0.005594 0.818E-10 1 -551.9862824001 0.005594 0.244E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.506474 GB ] [ VIRT MEM : 88.526119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1199.940416 s ] [ CPU TIME: 101301.128151 s ] <<<<< .. .. >>>>> [ RES MEM : 17.318916 GB ] [ VIRT MEM : 31.807350 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1201.200181 s ] [ CPU TIME: 101302.386445 s ] <<<<< .. * Energy of state 1 -551.9862824001135 * S^2 of state 1 0.5593684952164444E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 15.748840 GB ] [ VIRT MEM : 30.088593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1443.043762 s ] [ CPU TIME: 103146.433943 s ] <<<<< .. * Number of generators 41943000 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.467659 GB ] [ VIRT MEM : 31.979229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1444.447644 s ] [ CPU TIME: 103158.748760 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1444.812894 s ] [ CPU TIME: 103205.471782 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1444.813640 s ] [ CPU TIME: 103205.570784 s ] <<<<< .. .. >>>>> [ RES MEM : 15.652565 GB ] [ VIRT MEM : 27.558266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1456.065289 s ] [ CPU TIME: 103625.209830 s ] <<<<< .. * Number of selectors 41943000 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.284729 GB ] [ VIRT MEM : 33.370792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1458.374650 s ] [ CPU TIME: 103652.801465 s ] <<<<< .. * Number of core MOs 9 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9862824001135 .. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1475.108364 s ] [ CPU TIME: 105476.057883 s ] <<<<< .. * Number of generators 41943000 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1475.957721 s ] [ CPU TIME: 105476.906935 s ] <<<<< .. * Number of selectors 41943000 * pt2_n_tasks_max 950 * Number of tasks 43034683 * Number of fragmented tasks 18927 * Number of threads for PT2 128 * Memory (Gb) 52.50131284445524 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 85 Active MOs: 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 53.432426 GB ] [ VIRT MEM : 77.825394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1578.493671 s ] [ CPU TIME: 107083.371691 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 64.993336 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1584.207999 s ] [ CPU TIME: 107768.609541 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 65.018314 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1584.212275 s ] [ CPU TIME: 107769.162154 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 65.037449 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1584.215595 s ] [ CPU TIME: 107769.587531 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 65.043240 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1584.216696 s ] [ CPU TIME: 107769.728240 s ] <<<<< .. 3 -552.038492 0.379E-02 0.312739 0.209E-01 0.009042 0.699E-03 1290.7682 4 -552.038096 0.257E-02 0.311341 0.141E-01 0.008938 0.483E-03 1613.3589 5 -552.038554 0.201E-02 0.314321 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0.312385 0.670E-03 0.009062 0.205E-04 23999.6240 1728 -552.038531 0.114E-03 0.312350 0.669E-03 0.009061 0.204E-04 24010.7575 1735 -552.038534 0.114E-03 0.312366 0.668E-03 0.009062 0.204E-04 24029.1490 1742 -552.038537 0.114E-03 0.312374 0.665E-03 0.009063 0.203E-04 24045.2102 1743 -552.038534 0.114E-03 0.312355 0.665E-03 0.009062 0.203E-04 24055.7133 1746 -552.038537 0.114E-03 0.312375 0.665E-03 0.009063 0.203E-04 24059.6975 1751 -552.038534 0.114E-03 0.312349 0.664E-03 0.009062 0.203E-04 24066.8857 1754 -552.038537 0.113E-03 0.312366 0.663E-03 0.009063 0.203E-04 24076.6204 1758 -552.038532 0.113E-03 0.312337 0.662E-03 0.009062 0.202E-04 24090.4881 1764 -552.038530 0.113E-03 0.312326 0.661E-03 0.009061 0.202E-04 24102.1198 1767 -552.038525 0.113E-03 0.312296 0.660E-03 0.009060 0.202E-04 24120.6388 1772 -552.038522 0.113E-03 0.312290 0.659E-03 0.009060 0.201E-04 24138.9109 1774 -552.038524 0.113E-03 0.312296 0.658E-03 0.009060 0.201E-04 24150.0855 1775 -552.038523 0.112E-03 0.312288 0.658E-03 0.009060 0.201E-04 24152.7510 1781 -552.038530 0.112E-03 0.312338 0.657E-03 0.009061 0.201E-04 24162.0261 1782 -552.038529 0.112E-03 0.312338 0.657E-03 0.009061 0.200E-04 24167.6373 1785 -552.038528 0.112E-03 0.312331 0.656E-03 0.009060 0.200E-04 24174.4409 1789 -552.038523 0.112E-03 0.312305 0.655E-03 0.009060 0.200E-04 24198.7295 1796 -552.038525 0.112E-03 0.312313 0.653E-03 0.009060 0.199E-04 24208.0636 1799 -552.038529 0.111E-03 0.312329 0.652E-03 0.009061 0.199E-04 24232.7348 1807 -552.038550 0.111E-03 0.312452 0.652E-03 0.009065 0.199E-04 24241.3435 1810 -552.038543 0.112E-03 0.312418 0.653E-03 0.009063 0.199E-04 24254.6967 1813 -552.038544 0.111E-03 0.312432 0.652E-03 0.009063 0.199E-04 24264.6090 1821 -552.038546 0.111E-03 0.312443 0.652E-03 0.009064 0.199E-04 24286.2518 1826 -552.038542 0.111E-03 0.312428 0.652E-03 0.009063 0.199E-04 24302.2579 1829 -552.038544 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24314.0683 1830 -552.038545 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24316.9172 1835 -552.038554 0.111E-03 0.312492 0.651E-03 0.009065 0.198E-04 24322.8265 1836 -552.038553 0.111E-03 0.312490 0.650E-03 0.009065 0.198E-04 24332.6690 1838 -552.038556 0.111E-03 0.312502 0.650E-03 0.009065 0.198E-04 24335.5536 1840 -552.038561 0.111E-03 0.312530 0.650E-03 0.009066 0.198E-04 24340.6729 1849 -552.038553 0.111E-03 0.312483 0.648E-03 0.009065 0.198E-04 24365.8014 1851 -552.038550 0.111E-03 0.312466 0.647E-03 0.009064 0.197E-04 24374.6054 1855 -552.038546 0.110E-03 0.312438 0.646E-03 0.009063 0.197E-04 24400.4970 1863 -552.038538 0.110E-03 0.312400 0.644E-03 0.009062 0.196E-04 24406.0015 1867 -552.038537 0.110E-03 0.312392 0.643E-03 0.009062 0.196E-04 24421.0027 1871 -552.038539 0.110E-03 0.312407 0.642E-03 0.009062 0.196E-04 24427.0788 1879 -552.038538 0.109E-03 0.312394 0.640E-03 0.009062 0.195E-04 24450.9103 1886 -552.038540 0.109E-03 0.312402 0.639E-03 0.009062 0.195E-04 24470.3134 1890 -552.038541 0.109E-03 0.312406 0.638E-03 0.009063 0.194E-04 24491.4310 1897 -552.038542 0.109E-03 0.312411 0.637E-03 0.009063 0.194E-04 24494.9570 1898 -552.038540 0.109E-03 0.312399 0.637E-03 0.009063 0.194E-04 24502.9501 1901 -552.038543 0.109E-03 0.312415 0.636E-03 0.009063 0.194E-04 24509.5338 1911 -552.038547 0.108E-03 0.312435 0.635E-03 0.009064 0.193E-04 24527.6854 1913 -552.038547 0.108E-03 0.312430 0.634E-03 0.009064 0.193E-04 24538.7099 1918 -552.038545 0.108E-03 0.312423 0.633E-03 0.009064 0.193E-04 24548.6794 1919 -552.038544 0.108E-03 0.312416 0.632E-03 0.009063 0.193E-04 24553.6122 1922 -552.038549 0.108E-03 0.312456 0.632E-03 0.009064 0.193E-04 24565.3692 1923 -552.038546 0.108E-03 0.312440 0.632E-03 0.009064 0.192E-04 24567.6518 1925 -552.038542 0.108E-03 0.312416 0.631E-03 0.009063 0.192E-04 24572.2079 1930 -552.038538 0.108E-03 0.312387 0.630E-03 0.009062 0.192E-04 24604.6679 1945 -552.038543 0.107E-03 0.312416 0.628E-03 0.009063 0.191E-04 24616.0056 1951 -552.038532 0.107E-03 0.312348 0.627E-03 0.009061 0.191E-04 24637.1774 1959 -552.038536 0.107E-03 0.312370 0.625E-03 0.009062 0.190E-04 24645.9376 1963 -552.038531 0.107E-03 0.312337 0.625E-03 0.009061 0.190E-04 24655.6169 1964 -552.038532 0.107E-03 0.312347 0.624E-03 0.009061 0.190E-04 24671.1444 1972 -552.038531 0.106E-03 0.312342 0.619E-03 0.009061 0.188E-04 24674.7938 1980 -552.038527 0.105E-03 0.312323 0.617E-03 0.009061 0.187E-04 24691.9825 1984 -552.038531 0.105E-03 0.312343 0.617E-03 0.009061 0.187E-04 24714.4956 1990 -552.038534 0.105E-03 0.312353 0.616E-03 0.009062 0.187E-04 24716.8795 1995 -552.038529 0.105E-03 0.312324 0.615E-03 0.009061 0.187E-04 24728.1889 1997 -552.038533 0.105E-03 0.312345 0.615E-03 0.009062 0.187E-04 24732.2056 1999 -552.038530 0.105E-03 0.312329 0.615E-03 0.009061 0.186E-04 24738.1187 2009 -552.038528 0.105E-03 0.312315 0.613E-03 0.009061 0.186E-04 24758.3481 2014 -552.038529 0.104E-03 0.312317 0.612E-03 0.009061 0.186E-04 24771.8293 2015 -552.038531 0.104E-03 0.312330 0.612E-03 0.009061 0.186E-04 24862.1141 2077 -552.038524 0.103E-03 0.312299 0.605E-03 0.009060 0.183E-04 24867.4870 2081 -552.038527 0.103E-03 0.312313 0.605E-03 0.009061 0.183E-04 24868.9215 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.060723857783188E-003 ------- .. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26645.674900 s ] [ CPU TIME: 3290374.095399 s ] <<<<< .. * Number of generators 41943000 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26646.579560 s ] [ CPU TIME: 3290374.999702 s ] <<<<< .. * Number of selectors 41943000 * pt2_n_tasks_max 950 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9277931901351814 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.98628240 # PT2 -0.05224548 0.00010290 # rPT2 -0.05177635 0.00010198 # # E+PT2 -552.03852788 0.00010290 # E+rPT2 -552.03805875 0.00010198 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 5.593684952164444E-003 E = -551.986282400114 Variance = 0.312321599318328 +/- 6.039757427888788E-004 PT norm = 9.518783461022311E-002 +/- 9.616119988809932E-005 PT2 = -5.224547923095870E-002 +/- 1.029008915723811E-004 rPT2 = -5.177634803901274E-002 +/- 1.019769069783791E-004 E+PT2 = -552.038527879344 +/- 1.029008915723811E-004 E+rPT2 = -552.038058748152 +/- 1.019769069783791E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 31.845928 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26665.374901 s ] [ CPU TIME: 3292447.005616 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 = 202.700650649077 Ven = -1710.64246736670 Vee = 403.991603374657 Vecp = 0.000000000000000E+000 T = 551.963930942857 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.849232 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26716.062573 s ] [ CPU TIME: 3298892.719103 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26716.076581 s ] [ CPU TIME: 3298894.497293 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26716.093291 s ] [ CPU TIME: 3298896.614027 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26716.389899 s ] [ CPU TIME: 3298934.264351 s ] <<<<< .. * Number of unique alpha determinants 2064674 * Number of unique beta determinants 2064646 .. >>>>> [ RES MEM : 43.421658 GB ] [ VIRT MEM : 61.208111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28096.493004 s ] [ CPU TIME: 3429502.862049 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) 128.3374811820686 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9862824001 0.005594 0.190E-02 1 -551.9959930360 0.004857 0.207E-03 2 -551.9961832675 0.004864 0.120E-04 3 -551.9962109567 0.004867 0.135E-05 4 -551.9962148684 0.004870 0.316E-06 5 -551.9962157568 0.004865 0.553E-07 6 -551.9962159174 0.004861 0.120E-07 7 -551.9962159511 0.004860 0.254E-08 8 -551.9962159581 0.004860 0.515E-09 9 -551.9962159596 0.004860 0.107E-09 10 -551.9962159599 0.004860 0.243E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 130.985455 GB ] [ VIRT MEM : 173.930542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41615.858839 s ] [ CPU TIME: 4777104.744432 s ] <<<<< .. .. >>>>> [ RES MEM : 42.860397 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41623.543478 s ] [ CPU TIME: 4777112.398008 s ] <<<<< .. * Energy of state 1 -551.9962159598950 * S^2 of state 1 0.4860268452066234E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 42.853802 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42168.823384 s ] [ CPU TIME: 4781229.078315 s ] <<<<< .. * Number of generators 83886009 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 40.947376 GB ] [ VIRT MEM : 54.771938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42197.750241 s ] [ CPU TIME: 4782185.157049 s ] <<<<< .. * Number of selectors 83886009 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9962159598950 .. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42242.693832 s ] [ CPU TIME: 4786235.398704 s ] <<<<< .. * Number of generators 83886009 * Number of comb teeth 100 .. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42244.617467 s ] [ CPU TIME: 4786237.321885 s ] <<<<< .. * Number of selectors 83886009 * pt2_n_tasks_max 950 * Number of tasks 85030066 * Number of fragmented tasks 19813 * Number of threads for PT2 128 * Memory (Gb) 57.07474927391857 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.039437 0.501E-02 0.266020 0.323E-01 0.007322 0.778E-03 2728.4441 4 -552.040941 0.375E-02 0.275273 0.239E-01 0.007558 0.583E-03 3364.3248 5 -552.040109 0.297E-02 0.270243 0.189E-01 0.007414 0.467E-03 3956.3055 6 -552.040251 0.239E-02 0.270923 0.152E-01 0.007443 0.377E-03 4582.2371 7 -552.039332 0.222E-02 0.266172 0.137E-01 0.007263 0.368E-03 5049.4295 8 -552.039515 0.192E-02 0.266710 0.118E-01 0.007319 0.322E-03 5643.7067 9 -552.039794 0.171E-02 0.269508 0.107E-01 0.007332 0.283E-03 6211.6999 10 -552.039285 0.161E-02 0.266584 0.100E-01 0.007239 0.270E-03 6411.8026 11 -552.039038 0.148E-02 0.265135 0.916E-02 0.007195 0.247E-03 6490.2700 12 -552.039098 0.135E-02 0.265639 0.836E-02 0.007202 0.225E-03 6925.1551 13 -552.039376 0.127E-02 0.267609 0.793E-02 0.007248 0.212E-03 7137.5615 14 -552.039560 0.119E-02 0.268094 0.734E-02 0.007298 0.203E-03 7540.7262 15 -552.039080 0.121E-02 0.265453 0.734E-02 0.007207 0.210E-03 7900.0763 17 -552.038769 0.114E-02 0.263934 0.689E-02 0.007147 0.199E-03 8097.9713 18 -552.039067 0.111E-02 0.266056 0.684E-02 0.007189 0.192E-03 8409.4504 19 -552.039679 0.122E-02 0.269448 0.733E-02 0.007302 0.215E-03 8906.8888 20 -552.039325 0.121E-02 0.267287 0.728E-02 0.007240 0.213E-03 9399.4625 21 -552.039808 0.125E-02 0.270126 0.750E-02 0.007324 0.220E-03 9415.4108 22 -552.040039 0.122E-02 0.271321 0.725E-02 0.007367 0.214E-03 9597.8282 23 -552.039924 0.117E-02 0.270704 0.695E-02 0.007344 0.205E-03 9773.3505 24 -552.039968 0.112E-02 0.271013 0.665E-02 0.007348 0.197E-03 10021.5606 25 -552.040195 0.110E-02 0.272127 0.648E-02 0.007392 0.194E-03 10192.5598 26 -552.039897 0.109E-02 0.270333 0.648E-02 0.007340 0.193E-03 10216.1459 27 -552.039958 0.105E-02 0.270980 0.627E-02 0.007343 0.186E-03 10689.2868 28 -552.040115 0.103E-02 0.271959 0.612E-02 0.007369 0.181E-03 11083.0767 29 -552.039902 0.101E-02 0.270706 0.603E-02 0.007331 0.179E-03 11454.6481 30 -552.039800 0.986E-03 0.269881 0.589E-02 0.007319 0.173E-03 11904.0912 31 -552.039952 0.965E-03 0.270764 0.576E-02 0.007347 0.170E-03 11943.2493 32 -552.039878 0.937E-03 0.270216 0.560E-02 0.007338 0.165E-03 12327.1484 33 -552.040095 0.934E-03 0.271489 0.558E-02 0.007375 0.164E-03 12553.4792 34 -552.040399 0.957E-03 0.272939 0.561E-02 0.007439 0.171E-03 12910.3043 35 -552.040643 0.961E-03 0.274369 0.563E-02 0.007482 0.172E-03 13092.8246 36 -552.040560 0.938E-03 0.274046 0.548E-02 0.007462 0.168E-03 13318.6994 37 -552.040550 0.912E-03 0.274035 0.533E-02 0.007458 0.164E-03 13327.8713 38 -552.040365 0.907E-03 0.272988 0.530E-02 0.007424 0.163E-03 13395.5232 39 -552.040355 0.883E-03 0.273015 0.516E-02 0.007419 0.159E-03 13594.2072 40 -552.040221 0.871E-03 0.272303 0.508E-02 0.007393 0.157E-03 13752.2397 41 -552.040192 0.850E-03 0.271972 0.496E-02 0.007392 0.153E-03 14091.1055 42 -552.040173 0.829E-03 0.271903 0.484E-02 0.007387 0.149E-03 14379.5421 43 -552.040045 0.820E-03 0.271190 0.478E-02 0.007363 0.148E-03 14770.8963 45 -552.040109 0.786E-03 0.271512 0.458E-02 0.007374 0.142E-03 15093.7774 47 -552.040195 0.756E-03 0.271932 0.442E-02 0.007391 0.136E-03 15460.1214 48 -552.040110 0.745E-03 0.271478 0.435E-02 0.007375 0.135E-03 15569.0707 49 -552.039907 0.757E-03 0.270239 0.444E-02 0.007341 0.136E-03 15703.7989 50 -552.039853 0.744E-03 0.269879 0.436E-02 0.007333 0.134E-03 15954.1883 51 -552.039786 0.733E-03 0.269382 0.430E-02 0.007324 0.131E-03 16073.5355 52 -552.039877 0.724E-03 0.269789 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