Master : irene4630 Slaves : irene4636,irene4637,irene4650,irene4654,irene4643,irene4631,irene4642,irene4645,irene4639,irene4640,irene4635,irene4634,irene4652,irene4651,irene4647,irene4648,irene4638,irene4649,irene4632 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:48:31 =============== 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 : benzene Task server running : tcp://10.131.4.129:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.034448 s ] <<<<< .. * mo_num 114 MO map initialized: 21487290 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038853 s ] [ CPU TIME: 0.277685 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045042 s ] [ CPU TIME: 1.062959 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050139 s ] [ CPU TIME: 1.710388 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056238 s ] [ CPU TIME: 2.484734 s ] <<<<< .. AO map initialized : 26357430 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063378 s ] [ CPU TIME: 3.387537 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064285 s ] [ CPU TIME: 3.503250 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065126 s ] [ CPU TIME: 3.610243 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073156 s ] [ CPU TIME: 4.570332 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081104 s ] [ CPU TIME: 5.558288 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089859 s ] [ CPU TIME: 6.615631 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090988 s ] [ CPU TIME: 6.759987 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094242 s ] [ CPU TIME: 7.166052 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.750160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157306 s ] [ CPU TIME: 11.619019 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160103 s ] [ CPU TIME: 11.680256 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.165032 s ] [ CPU TIME: 12.239934 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168092 s ] [ CPU TIME: 12.630514 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171216 s ] [ CPU TIME: 13.028245 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 : 457.803662000000 s wall time : 4.15598821640015 s ( x 110.155187686394 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.201153 GB ] [ VIRT MEM : 9.001137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.213974 s ] [ CPU TIME: 460.356937 s ] <<<<< .. Read mo_coef Buffers : 51.06487 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.518178 s ] [ CPU TIME: 487.766450 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.519570 s ] [ CPU TIME: 487.947359 s ] <<<<< .. 10.83333 % in 3.46183896064758 s 172.469093322754 MB Molecular integrals provided: Size of MO map 172.539340972900 MB Number of MO integrals: 11322634 cpu time : 439.451421000000 s wall time : 4.10089015960693 s ( x 107.160007680411 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.358489 s ] [ CPU TIME: 905.491282 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.382314 s ] [ CPU TIME: 908.519057 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.478235 s ] [ CPU TIME: 920.701857 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.479147 s ] [ CPU TIME: 920.817613 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.030476 GB ] [ VIRT MEM : 12.174553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.160351 s ] [ CPU TIME: 2601.520242 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.234890 s ] [ CPU TIME: 2994.678337 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.239738 s ] [ CPU TIME: 2994.678713 s ] <<<<< .. .. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.244667 s ] [ CPU TIME: 2994.678994 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1390834 * Number of unique beta determinants 1390269 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.947390 s ] [ CPU TIME: 4354.052422 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.950249 s ] [ CPU TIME: 4354.380645 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.952458 s ] [ CPU TIME: 4354.630516 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 11.268684 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.101591 s ] [ CPU TIME: 4373.423322 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.169869 s ] [ CPU TIME: 4382.151383 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.254799 s ] [ CPU TIME: 4390.561816 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 11.270229 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.338882 s ] [ CPU TIME: 4401.253825 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 13.278950 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 587.058699 s ] [ CPU TIME: 44667.774498 s ] <<<<< .. .. >>>>> [ RES MEM : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 587.058953 s ] [ CPU TIME: 44667.812045 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 587.059963 s ] [ CPU TIME: 44667.939141 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 15.622799 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 588.396728 s ] [ CPU TIME: 44736.989432 s ] <<<<< .. .. >>>>> [ RES MEM : 15.622910 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 588.432639 s ] [ CPU TIME: 44740.023962 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.195185 s ] [ CPU TIME: 44967.899393 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.197168 s ] [ CPU TIME: 44967.899737 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.198024 s ] [ CPU TIME: 44967.900114 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.201479 s ] [ CPU TIME: 44967.900374 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.202220 s ] [ CPU TIME: 44967.900612 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.206657 s ] [ CPU TIME: 44967.900894 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.209726 s ] [ CPU TIME: 44967.901186 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.210287 s ] [ CPU TIME: 44967.901428 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.986198 GB ] [ VIRT MEM : 28.964077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.321984 s ] [ CPU TIME: 44972.835694 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.209602 GB ] [ VIRT MEM : 30.274616 GB ] <<<<< .. .. >>>>> [ WALL TIME: 591.667521 s ] [ CPU TIME: 44994.661308 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 592.048992 s ] [ CPU TIME: 45043.424787 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 592.056538 s ] [ CPU TIME: 45044.387678 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 592.060527 s ] [ CPU TIME: 45044.894138 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 592.068443 s ] [ CPU TIME: 45045.898408 s ] <<<<< .. .. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 592.068745 s ] [ CPU TIME: 45045.938877 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) 66.05053947493434 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4768202817 0.007291 0.968E-10 1 -231.4768202820 0.007291 0.305E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 45.358112 GB ] [ VIRT MEM : 89.264194 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1314.859011 s ] [ CPU TIME: 115271.055526 s ] <<<<< .. .. >>>>> [ RES MEM : 18.170555 GB ] [ VIRT MEM : 32.545425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1316.138594 s ] [ CPU TIME: 115272.334953 s ] <<<<< .. * Energy of state 1 -231.4768202819828 * S^2 of state 1 0.7290795494736491E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 16.601246 GB ] [ VIRT MEM : 30.826668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1526.972164 s ] [ CPU TIME: 117346.867278 s ] <<<<< .. * Number of generators 41942993 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 18.320065 GB ] [ VIRT MEM : 32.717304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1528.404355 s ] [ CPU TIME: 117363.645093 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1528.764063 s ] [ CPU TIME: 117409.638505 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1528.765205 s ] [ CPU TIME: 117409.787937 s ] <<<<< .. .. >>>>> [ RES MEM : 16.399178 GB ] [ VIRT MEM : 27.683475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.403608 s ] [ CPU TIME: 117869.365276 s ] <<<<< .. * Number of selectors 41942993 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 22.032867 GB ] [ VIRT MEM : 33.496002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1542.924386 s ] [ CPU TIME: 117895.965855 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.4768202819828 .. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1560.954001 s ] [ CPU TIME: 119876.885487 s ] <<<<< .. * Number of generators 41942993 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1561.798828 s ] [ CPU TIME: 119877.730155 s ] <<<<< .. * Number of selectors 41942993 * pt2_n_tasks_max 870 * Number of tasks 43551362 * Number of fragmented tasks 29899 * Number of threads for PT2 128 * Memory (Gb) 77.39379238005728 ========== ======================= ===================== ===================== =========== 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 : 66.324448 GB ] [ VIRT MEM : 90.372478 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1676.898882 s ] [ CPU TIME: 121753.467873 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 84.612404 GB ] [ VIRT MEM : 111.771778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1683.134922 s ] [ CPU TIME: 122534.300331 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 84.631145 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1683.143354 s ] [ CPU TIME: 122535.244187 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 84.633915 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1683.144284 s ] [ CPU TIME: 122535.364763 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 84.644993 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1683.147942 s ] [ CPU TIME: 122535.834384 s ] <<<<< .. 3 -231.561123 0.286E-02 0.531961 0.233E-01 0.013918 0.352E-03 1479.7116 4 -231.560441 0.206E-02 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31514.5300 951 -231.561085 0.174E-03 0.529537 0.107E-02 0.013931 0.295E-04 31542.2170 952 -231.561077 0.173E-03 0.529490 0.107E-02 0.013930 0.295E-04 31550.0962 954 -231.561086 0.173E-03 0.529548 0.107E-02 0.013931 0.294E-04 31562.1984 957 -231.561072 0.173E-03 0.529473 0.107E-02 0.013929 0.294E-04 31598.9753 958 -231.561066 0.173E-03 0.529435 0.107E-02 0.013928 0.294E-04 31608.0139 959 -231.561065 0.173E-03 0.529425 0.107E-02 0.013928 0.294E-04 31618.9379 961 -231.561059 0.173E-03 0.529393 0.106E-02 0.013926 0.294E-04 31640.6441 962 -231.561063 0.173E-03 0.529423 0.106E-02 0.013927 0.293E-04 31666.2035 965 -231.561072 0.173E-03 0.529451 0.106E-02 0.013929 0.293E-04 31686.4398 966 -231.561079 0.173E-03 0.529491 0.106E-02 0.013930 0.293E-04 31712.0047 967 -231.561077 0.172E-03 0.529469 0.106E-02 0.013930 0.293E-04 31723.3226 969 -231.561075 0.172E-03 0.529477 0.106E-02 0.013929 0.293E-04 31731.2184 971 -231.561065 0.172E-03 0.529415 0.106E-02 0.013928 0.293E-04 31763.7265 974 -231.561059 0.172E-03 0.529384 0.106E-02 0.013926 0.292E-04 31801.2706 978 -231.561056 0.171E-03 0.529369 0.106E-02 0.013926 0.291E-04 31813.2086 979 -231.561067 0.172E-03 0.529434 0.106E-02 0.013928 0.291E-04 31831.7165 980 -231.561072 0.171E-03 0.529455 0.106E-02 0.013929 0.291E-04 31839.4723 982 -231.561077 0.171E-03 0.529486 0.105E-02 0.013930 0.291E-04 31860.4759 985 -231.561074 0.171E-03 0.529480 0.105E-02 0.013929 0.290E-04 31900.7126 986 -231.561074 0.171E-03 0.529484 0.105E-02 0.013929 0.290E-04 31902.4080 987 -231.561071 0.171E-03 0.529465 0.105E-02 0.013928 0.290E-04 31945.2593 988 -231.561068 0.170E-03 0.529449 0.105E-02 0.013928 0.289E-04 31964.3743 994 -231.561068 0.170E-03 0.529469 0.105E-02 0.013927 0.288E-04 31970.7352 996 -231.561072 0.169E-03 0.529501 0.104E-02 0.013928 0.288E-04 32013.2970 999 -231.561086 0.169E-03 0.529573 0.104E-02 0.013931 0.287E-04 32029.2398 1000 -231.561081 0.169E-03 0.529537 0.104E-02 0.013930 0.287E-04 32035.3755 1003 -231.561092 0.169E-03 0.529613 0.104E-02 0.013931 0.287E-04 32075.5150 1011 -231.561083 0.168E-03 0.529571 0.103E-02 0.013930 0.285E-04 32108.3457 1012 -231.561093 0.168E-03 0.529632 0.104E-02 0.013931 0.286E-04 32198.4693 1021 -231.561058 0.168E-03 0.529424 0.103E-02 0.013925 0.285E-04 32199.8797 1028 -231.561073 0.167E-03 0.529525 0.103E-02 0.013928 0.283E-04 32204.6361 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.392882926395402E-002 ------- .. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33990.833365 s ] [ CPU TIME: 4229832.089177 s ] <<<<< .. * Number of generators 41942993 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33991.780823 s ] [ CPU TIME: 4229833.036474 s ] <<<<< .. * Number of selectors 41942993 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9007926881243868 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.47682028 # PT2 -0.08426145 0.00016687 # rPT2 -0.08310391 0.00016458 # # E+PT2 -231.56108173 0.00016687 # E+rPT2 -231.55992419 0.00016458 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 7.290795494736491E-003 E = -231.476820281983 Variance = 0.529580615791965 +/- 1.028451744080931E-003 PT norm = 0.118020461208868 +/- 1.199268217128390E-004 PT2 = -8.426144652810422E-002 +/- 1.668731463839329E-004 rPT2 = -8.310390640462655E-002 +/- 1.645807295025549E-004 E+PT2 = -231.561081728511 +/- 1.668731463839329E-004 E+rPT2 = -231.559924188387 +/- 1.645807295025549E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 28.325882 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34006.853446 s ] [ CPU TIME: 4231415.562237 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 = -945.361888448256 Vee = 278.690622315262 Vecp = 0.000000000000000E+000 T = 231.314627386017 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.325909 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34075.803053 s ] [ CPU TIME: 4240240.464112 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34075.829048 s ] [ CPU TIME: 4240243.762956 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34075.842617 s ] [ CPU TIME: 4240245.480171 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34075.928627 s ] [ CPU TIME: 4240256.385370 s ] <<<<< .. * Number of unique alpha determinants 2350502 * Number of unique beta determinants 2350645 .. >>>>> [ RES MEM : 45.166889 GB ] [ VIRT MEM : 63.154255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35625.495070 s ] [ CPU TIME: 4391157.132560 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) 129.8385240957141 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4768202820 0.007291 0.234E-02 1 -231.4892932360 0.006984 0.178E-03 2 -231.4895033076 0.006965 0.119E-04 3 -231.4895370607 0.006999 0.148E-05 4 -231.4895424782 0.007007 0.380E-06 5 -231.4895435623 0.006998 0.631E-07 6 -231.4895437670 0.006993 0.137E-07 7 -231.4895438077 0.006993 0.260E-08 8 -231.4895438156 0.006993 0.469E-09 9 -231.4895438170 0.006993 0.907E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 128.255142 GB ] [ VIRT MEM : 175.204414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48847.845405 s ] [ CPU TIME: 5688424.892627 s ] <<<<< .. .. >>>>> [ RES MEM : 43.880085 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48854.688569 s ] [ CPU TIME: 5688431.735433 s ] <<<<< .. * Energy of state 1 -231.4895438170276 * S^2 of state 1 0.6992924656129721E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 43.871414 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49275.317156 s ] [ CPU TIME: 5692330.432900 s ] <<<<< .. * Number of generators 83885979 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 42.041294 GB ] [ VIRT MEM : 55.341652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49304.247580 s ] [ CPU TIME: 5693159.467947 s ] <<<<< .. * Number of selectors 83885979 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.4895438170276 .. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49358.216268 s ] [ CPU TIME: 5698309.800907 s ] <<<<< .. * Number of generators 83885979 * Number of comb teeth 100 .. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49360.514288 s ] [ CPU TIME: 5698312.098679 s ] <<<<< .. * Number of selectors 83885979 * pt2_n_tasks_max 870 * Number of tasks 85514545 * Number of fragmented tasks 30350 * Number of threads for PT2 128 * Memory (Gb) 81.96722801525146 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== ===========