Master : irene5547 Slaves : irene6105,irene6107,irene6116,irene6077,irene6108,irene6091,irene6100,irene5551,irene6106 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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: 26/06/2021 19:03:54 =============== 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://10.131.10.146:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000290 s ] [ CPU TIME: 0.045511 s ] <<<<< .. * mo_num 114 MO map initialized: 21487290 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154714 s ] [ CPU TIME: 9.905673 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.174327 s ] [ CPU TIME: 12.398749 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192613 s ] [ CPU TIME: 14.721100 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.294711 s ] [ CPU TIME: 27.687444 s ] <<<<< .. AO map initialized : 26357430 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.299626 s ] [ CPU TIME: 28.303816 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.300531 s ] [ CPU TIME: 28.418725 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.304966 s ] [ CPU TIME: 28.954462 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.305812 s ] [ CPU TIME: 29.060545 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311019 s ] [ CPU TIME: 29.660908 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.319043 s ] [ CPU TIME: 30.618782 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.325779 s ] [ CPU TIME: 31.473358 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.416812 s ] [ CPU TIME: 43.025514 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.503701 s ] [ CPU TIME: 49.619468 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.509729 s ] [ CPU TIME: 50.392729 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022583 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.542874 s ] [ CPU TIME: 54.604128 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022594 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.575966 s ] [ CPU TIME: 58.807619 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022617 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.670106 s ] [ CPU TIME: 70.763881 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 : 508.906563000000 s wall time : 4.30755805969238 s ( x 118.142705437229 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.205109 GB ] [ VIRT MEM : 9.047497 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.603993 s ] [ CPU TIME: 536.646781 s ] <<<<< .. Read mo_coef Buffers : 51.06487 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.706316 s ] [ CPU TIME: 547.073499 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.707217 s ] [ CPU TIME: 547.192230 s ] <<<<< .. 10.00000 % in 4.34309101104736 s 409.820396423340 MB Molecular integrals provided: Size of MO map 409.815208435059 MB Number of MO integrals: 21481398 cpu time : 576.088666000000 s wall time : 5.81847596168518 s ( x 99.0102339158156 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.462087 s ] [ CPU TIME: 1117.913890 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.463647 s ] [ CPU TIME: 1118.116612 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. Starting slaves .. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.507304 s ] [ CPU TIME: 1123.661516 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.508290 s ] [ CPU TIME: 1123.786392 s ] <<<<< .. * Dimension of the psi arrays 83886080 Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 6.451347 GB ] [ VIRT MEM : 15.313026 GB ] <<<<< .. .. >>>>> [ WALL TIME: 366.645327 s ] [ CPU TIME: 4303.362615 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 7.701569 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.063690 s ] [ CPU TIME: 5121.514876 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.064458 s ] [ CPU TIME: 5121.515199 s ] <<<<< .. .. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.065221 s ] [ CPU TIME: 5121.515460 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 : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.054879 s ] [ CPU TIME: 9544.352909 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.056140 s ] [ CPU TIME: 9544.422479 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.066094 s ] [ CPU TIME: 9544.930637 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.318714 s ] [ CPU TIME: 9576.931724 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.326942 s ] [ CPU TIME: 9577.982646 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 21.638897 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 548.477523 s ] [ CPU TIME: 9597.257784 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5192.611402 s ] [ CPU TIME: 15673.517926 s ] <<<<< .. .. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5192.611575 s ] [ CPU TIME: 15673.518072 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5192.631970 s ] [ CPU TIME: 15673.518465 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 25.764950 GB ] [ VIRT MEM : 35.338943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5197.186950 s ] [ CPU TIME: 15702.268222 s ] <<<<< .. .. >>>>> [ RES MEM : 25.766499 GB ] [ VIRT MEM : 35.339077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5197.711367 s ] [ CPU TIME: 15719.068084 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.336085 s ] [ CPU TIME: 15865.781083 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.353098 s ] [ CPU TIME: 15865.781437 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.373877 s ] [ CPU TIME: 15865.781946 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.383008 s ] [ CPU TIME: 15865.782271 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.396470 s ] [ CPU TIME: 15865.782685 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.406220 s ] [ CPU TIME: 15865.783044 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.440947 s ] [ CPU TIME: 15865.783402 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.445994 s ] [ CPU TIME: 15865.783722 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.493167 s ] [ CPU TIME: 15871.742292 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.519306 s ] [ CPU TIME: 15875.064346 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5214.632265 s ] [ CPU TIME: 15889.410846 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 30.730400 GB ] [ VIRT MEM : 40.229816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5215.431149 s ] [ CPU TIME: 15892.133330 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5216.353460 s ] [ CPU TIME: 16010.035153 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5216.389335 s ] [ CPU TIME: 16014.594863 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5216.413216 s ] [ CPU TIME: 16017.627335 s ] <<<<< .. .. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5216.413442 s ] [ CPU TIME: 16017.660447 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 -231.5337886862 0.002779 0.115E-02 1 -231.5411911611 0.002356 0.411E-04 2 -231.5413142923 0.002361 0.521E-05 3 -231.5413325356 0.002372 0.117E-05 4 -231.5413376945 0.002374 0.271E-06 5 -231.5413388094 0.002371 0.577E-07 6 -231.5413390489 0.002370 0.150E-07 7 -231.5413391101 0.002369 0.407E-08 8 -231.5413391261 0.002369 0.111E-08 9 -231.5413391304 0.002369 0.287E-09 10 -231.5413391315 0.002369 0.729E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 118.960220 GB ] [ VIRT MEM : 146.039658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48249.975516 s ] [ CPU TIME: 84442.537152 s ] <<<<< .. .. >>>>> [ RES MEM : 30.835297 GB ] [ VIRT MEM : 42.912197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48257.936680 s ] [ CPU TIME: 84450.455415 s ] <<<<< .. * Energy of state 1 -231.5413391315246 * S^2 of state 1 0.2368812230722867E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 27.657413 GB ] [ VIRT MEM : 39.669209 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48864.686231 s ] [ CPU TIME: 88923.093066 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 31.094978 GB ] [ VIRT MEM : 43.108185 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48867.852663 s ] [ CPU TIME: 88926.177218 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48868.771850 s ] [ CPU TIME: 89043.480881 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48868.815400 s ] [ CPU TIME: 89047.060788 s ] <<<<< .. .. >>>>> [ RES MEM : 31.726467 GB ] [ VIRT MEM : 43.743240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48921.317471 s ] [ CPU TIME: 89680.494599 s ] <<<<< .. * Number of selectors 83885823 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 42.992359 GB ] [ VIRT MEM : 54.994732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48927.279039 s ] [ CPU TIME: 89714.094167 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.5413391315246 .. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49002.743102 s ] [ CPU TIME: 96856.288038 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 .. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49004.561746 s ] [ CPU TIME: 96858.106345 s ] <<<<< .. * Number of selectors 83885823 * pt2_n_tasks_max 870 * Number of tasks 84595515 * Number of fragmented tasks 14293 * 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 : 94.920303 GB ] [ VIRT MEM : 127.435661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49250.155516 s ] [ CPU TIME: 102589.094996 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 127.918034 GB ] [ VIRT MEM : 140.954643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49274.055078 s ] [ CPU TIME: 104562.573528 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 127.921581 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49274.058980 s ] [ CPU TIME: 104562.620884 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 127.923180 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49274.061354 s ] [ CPU TIME: 104562.649693 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 127.926483 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49274.066272 s ] [ CPU TIME: 104562.709008 s ] <<<<< .. 3 -231.572584 0.416E-02 0.241549 0.370E-01 0.004268 0.482E-03 7806.6373 4 -231.570616 0.352E-02 0.225706 0.302E-01 0.004012 0.427E-03 9364.1963 5 -231.569717 0.283E-02 0.216779 0.248E-01 0.003928 0.335E-03 10803.1337 6 -231.570134 0.232E-02 0.220919 0.204E-01 0.003971 0.273E-03 12250.7600 7 -231.570573 0.200E-02 0.223052 0.173E-01 0.004046 0.242E-03 12945.2097 8 -231.570167 0.177E-02 0.220352 0.151E-01 0.003988 0.217E-03 14314.1941 9 -231.570134 0.155E-02 0.219979 0.133E-01 0.003985 0.190E-03 15471.1750 10 -231.570013 0.139E-02 0.218805 0.119E-01 0.003971 0.170E-03 15783.6605 11 -231.569813 0.127E-02 0.216613 0.110E-01 0.003956 0.154E-03 15918.7301 12 -231.569602 0.118E-02 0.214838 0.101E-01 0.003929 0.143E-03 16435.1026 13 -231.569388 0.110E-02 0.212795 0.954E-02 0.003907 0.134E-03 16626.1093 14 -231.569700 0.107E-02 0.214809 0.906E-02 0.003954 0.133E-03 17459.2075 15 -231.569982 0.103E-02 0.217128 0.875E-02 0.003989 0.128E-03 17883.2211 16 -231.570364 0.104E-02 0.220274 0.878E-02 0.004037 0.130E-03 17926.4673 17 -231.570301 0.979E-03 0.219750 0.825E-02 0.004028 0.122E-03 18144.3766 18 -231.570585 0.966E-03 0.222050 0.812E-02 0.004064 0.121E-03 18514.3797 19 -231.570504 0.917E-03 0.221124 0.773E-02 0.004057 0.114E-03 19373.3760 20 -231.570255 0.905E-03 0.219446 0.752E-02 0.004019 0.115E-03 20236.3696 21 -231.570179 0.864E-03 0.218603 0.720E-02 0.004014 0.109E-03 20306.9973 22 -231.569878 0.878E-03 0.216153 0.730E-02 0.003974 0.112E-03 20570.1022 23 -231.570018 0.850E-03 0.217810 0.717E-02 0.003985 0.107E-03 20796.7375 24 -231.570053 0.814E-03 0.218008 0.686E-02 0.003991 0.103E-03 21323.8445 25 -231.570144 0.786E-03 0.218587 0.660E-02 0.004006 0.997E-04 21546.8207 26 -231.570053 0.760E-03 0.217688 0.641E-02 0.003997 0.962E-04 21668.7686 27 -231.569878 0.752E-03 0.216274 0.633E-02 0.003975 0.951E-04 22429.1748 28 -231.569757 0.735E-03 0.214800 0.627E-02 0.003968 0.919E-04 23028.6973 29 -231.569604 0.725E-03 0.213259 0.624E-02 0.003954 0.897E-04 23597.7128 30 -231.569693 0.706E-03 0.213955 0.607E-02 0.003966 0.874E-04 24099.4510 31 -231.569904 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35639.2342 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.121995968899336E-003 ------- .. >>>>> [ RES MEM : 50.223652 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85025.871524 s ] [ CPU TIME: 4621100.172595 s ] <<<<< .. * Number of generators 83885823 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 50.223663 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85028.021366 s ] [ CPU TIME: 4621102.321582 s ] <<<<< .. * Number of selectors 83885823 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9651097725094251 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.54133913 # PT2 -0.02973359 0.00037454 # rPT2 -0.02961154 0.00037300 # # E+PT2 -231.57107273 0.00037454 # E+rPT2 -231.57095067 0.00037300 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 2.368812230722867E-003 E = -231.541339131525 Variance = 0.226451029353541 +/- 3.141243905427350E-003 PT norm = 6.420277228359642E-002 +/- 3.715095420224512E-004 PT2 = -2.973359451878635E-002 +/- 3.745390647535193E-004 rPT2 = -2.961153588722628E-002 +/- 3.730015538521476E-004 E+PT2 = -231.571072726043 +/- 3.745390647535193E-004 E+rPT2 = -231.570950667412 +/- 3.730015538521476E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 53.352520 GB ] [ VIRT MEM : 65.326107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85066.207370 s ] [ CPU TIME: 4625134.456756 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 = -945.360915248317 Vee = 278.487308145341 Vecp = 0.000000000000000E+000 T = 231.452449506457 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 53.348835 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85526.313962 s ] [ CPU TIME: 4684027.349435 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85526.352547 s ] [ CPU TIME: 4684032.246319 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85526.407890 s ] [ CPU TIME: 4684039.267468 s ] <<<<< .. Wall time: 23:45:36