Master : irene4070 Slaves : irene4251,irene4194,irene4250,irene4082,irene4192,irene4078,irene4247,irene4252,irene4087 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyrimidine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 26/06/2021 19:25:24 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : pyrimidine_opt Task server running : tcp://10.131.0.71:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000253 s ] [ CPU TIME: 0.040860 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045700 s ] [ CPU TIME: 0.247793 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113136 s ] [ CPU TIME: 8.809474 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171562 s ] [ CPU TIME: 16.229402 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207882 s ] [ CPU TIME: 20.842574 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233640 s ] [ CPU TIME: 24.107567 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.238714 s ] [ CPU TIME: 24.752647 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.270337 s ] [ CPU TIME: 28.742110 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.272665 s ] [ CPU TIME: 29.040437 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.302580 s ] [ CPU TIME: 32.793777 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.307092 s ] [ CPU TIME: 33.295519 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.308281 s ] [ CPU TIME: 33.444767 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311601 s ] [ CPU TIME: 33.859196 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.380406 s ] [ CPU TIME: 38.351267 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.382894 s ] [ CPU TIME: 38.674002 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022377 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.386524 s ] [ CPU TIME: 39.135596 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.395785 s ] [ CPU TIME: 40.312365 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022408 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.464168 s ] [ CPU TIME: 48.996900 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.278060 C 6.000000 0.000000 0.000000 -1.378035 C 6.000000 0.000000 1.181508 -0.650197 C 6.000000 0.000000 -1.181508 -0.650197 N 7.000000 0.000000 1.197074 0.685918 N 7.000000 0.000000 -1.197074 0.685918 H 1.000000 0.000000 0.000000 2.358968 H 1.000000 0.000000 0.000000 -2.456022 H 1.000000 0.000000 2.143958 -1.144884 H 1.000000 0.000000 -2.143958 -1.144884 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0780 Angstrom Sorting the map AO integrals provided: Size of AO map : 112.389907836914 MB Number of AO integrals : 9723683 cpu time : 369.384322000000 s wall time : 3.22285795211792 s ( x 114.613900918983 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.158566 GB ] [ VIRT MEM : 8.988747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.451651 s ] [ CPU TIME: 390.273128 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.561807 s ] [ CPU TIME: 398.520609 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.571662 s ] [ CPU TIME: 399.776889 s ] <<<<< .. 72.72727 % in 3.52324700355530 s 284.366699218750 MB Molecular integrals provided: Size of MO map 284.366718292236 MB Number of MO integrals: 14907681 cpu time : 424.931400000000 s wall time : 4.41992998123169 s ( x 96.1398487768771 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.130913 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.206791 s ] [ CPU TIME: 840.209335 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.207948 s ] [ CPU TIME: 840.209827 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.259306 s ] [ CPU TIME: 840.211147 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.259877 s ] [ CPU TIME: 840.211421 s ] <<<<< .. * Dimension of the psi arrays 83886080 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 6.137001 GB ] [ VIRT MEM : 15.002003 GB ] <<<<< .. .. >>>>> [ WALL TIME: 344.510120 s ] [ CPU TIME: 3928.304986 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 432.730756 s ] [ CPU TIME: 4755.586777 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 432.731417 s ] [ CPU TIME: 4755.587112 s ] <<<<< .. .. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 432.732007 s ] [ CPU TIME: 4755.587383 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 3268590 * Number of unique beta determinants 3267834 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.756304 s ] [ CPU TIME: 9376.513019 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.815509 s ] [ CPU TIME: 9381.253217 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.825261 s ] [ CPU TIME: 9381.781565 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.018726 s ] [ CPU TIME: 9406.299133 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.023293 s ] [ CPU TIME: 9406.881029 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 20.983551 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.127451 s ] [ CPU TIME: 9420.213721 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5129.172256 s ] [ CPU TIME: 15611.885315 s ] <<<<< .. .. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5129.172430 s ] [ CPU TIME: 15611.885459 s ] <<<<< .. * Nuclear repulsion energy 209.2515402204424 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 20.432251 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5129.185859 s ] [ CPU TIME: 15611.885828 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 25.119846 GB ] [ VIRT MEM : 35.009396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5133.647665 s ] [ CPU TIME: 15641.329043 s ] <<<<< .. .. >>>>> [ RES MEM : 25.120781 GB ] [ VIRT MEM : 35.009529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5134.033857 s ] [ CPU TIME: 15657.514725 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.701263 s ] [ CPU TIME: 15827.794129 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.708511 s ] [ CPU TIME: 15827.794567 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.723992 s ] [ CPU TIME: 15827.794927 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.772287 s ] [ CPU TIME: 15827.795344 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.794153 s ] [ CPU TIME: 15827.795706 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.800199 s ] [ CPU TIME: 15827.796031 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.812763 s ] [ CPU TIME: 15827.796372 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.955988 s ] [ CPU TIME: 15827.796790 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.974773 s ] [ CPU TIME: 15830.142036 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.985658 s ] [ CPU TIME: 15831.528461 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5150.994183 s ] [ CPU TIME: 15832.611821 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 30.089176 GB ] [ VIRT MEM : 39.922020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5151.763546 s ] [ CPU TIME: 15854.731951 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5152.659405 s ] [ CPU TIME: 15969.302737 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5152.698452 s ] [ CPU TIME: 15974.265079 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5152.759301 s ] [ CPU TIME: 15981.992066 s ] <<<<< .. .. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5152.759572 s ] [ CPU TIME: 15982.028372 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) 134.6567568443716 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5656777940 0.002522 0.105E-02 1 -263.5729546626 0.002114 0.307E-04 2 -263.5730797287 0.002125 0.473E-05 3 -263.5730971552 0.002133 0.109E-05 4 -263.5731022965 0.002131 0.314E-06 5 -263.5731036072 0.002128 0.779E-07 6 -263.5731039438 0.002128 0.259E-07 7 -263.5731040477 0.002128 0.736E-08 8 -263.5731040797 0.002128 0.244E-08 9 -263.5731040894 0.002128 0.699E-09 10 -263.5731040924 0.002128 0.221E-09 11 -263.5731040934 0.002128 0.682E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 122.068176 GB ] [ VIRT MEM : 145.719658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50418.536553 s ] [ CPU TIME: 92385.937908 s ] <<<<< .. .. >>>>> [ RES MEM : 30.193214 GB ] [ VIRT MEM : 42.592197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50427.465721 s ] [ CPU TIME: 92394.820493 s ] <<<<< .. * Energy of state 1 -263.5731040933838 * S^2 of state 1 0.2128461722136940E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 27.061775 GB ] [ VIRT MEM : 39.466908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51023.292155 s ] [ CPU TIME: 96554.036121 s ] <<<<< .. * Number of generators 83885874 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 30.477520 GB ] [ VIRT MEM : 42.857052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51026.495761 s ] [ CPU TIME: 96574.946048 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51027.381881 s ] [ CPU TIME: 96688.301816 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51027.393380 s ] [ CPU TIME: 96689.740920 s ] <<<<< .. .. >>>>> [ RES MEM : 31.087761 GB ] [ VIRT MEM : 43.427460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51079.174776 s ] [ CPU TIME: 97333.156784 s ] <<<<< .. * Number of selectors 83885874 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 42.348793 GB ] [ VIRT MEM : 54.678951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51085.060125 s ] [ CPU TIME: 97365.494682 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5731040933838 .. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51159.475507 s ] [ CPU TIME: 104335.319892 s ] <<<<< .. * Number of generators 83885874 * Number of comb teeth 100 .. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51161.224852 s ] [ CPU TIME: 104337.068720 s ] <<<<< .. * Number of selectors 83885874 * pt2_n_tasks_max 870 * Number of tasks 84688470 * Number of fragmented tasks 15088 * Number of threads for PT2 128 * Memory (Gb) 67.16106823079288 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 98 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 86.484550 GB ] [ VIRT MEM : 119.682381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51387.272401 s ] [ CPU TIME: 109148.973786 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 107.924332 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51397.550894 s ] [ CPU TIME: 110327.334375 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 108.073238 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51397.589440 s ] [ CPU TIME: 110332.268427 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 108.116241 GB ] [ VIRT MEM : 153.627945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51397.640333 s ] [ CPU TIME: 110338.391571 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 107.927879 GB ] [ VIRT MEM : 152.375977 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51397.655754 s ] [ CPU TIME: 110339.557522 s ] <<<<< .. 3 -263.601987 0.177E-02 0.243543 0.248E-01 0.003630 0.122E-03 8950.7537 4 -263.600659 0.187E-02 0.228380 0.235E-01 0.003517 0.148E-03 10525.8213 5 -263.600320 0.146E-02 0.225197 0.181E-01 0.003479 0.119E-03 11975.0377 6 -263.600974 0.136E-02 0.233194 0.168E-01 0.003535 0.112E-03 13381.0184 7 -263.600849 0.115E-02 0.232729 0.141E-01 0.003509 0.976E-04 14286.0302 8 -263.601222 0.106E-02 0.235305 0.124E-01 0.003561 0.994E-04 15664.8161 9 -263.601228 0.933E-03 0.234544 0.109E-01 0.003571 0.880E-04 16998.3974 10 -263.600933 0.884E-03 0.232925 0.986E-02 0.003524 0.927E-04 17221.9174 11 -263.600637 0.853E-03 0.229278 0.965E-02 0.003500 0.869E-04 17482.8784 12 -263.600526 0.785E-03 0.227927 0.889E-02 0.003491 0.797E-04 18346.9102 13 -263.600547 0.720E-03 0.227966 0.816E-02 0.003495 0.733E-04 18574.3611 14 -263.600493 0.668E-03 0.227264 0.758E-02 0.003491 0.679E-04 19449.1161 15 -263.600232 0.675E-03 0.224873 0.745E-02 0.003459 0.709E-04 20097.1258 16 -263.600331 0.640E-03 0.225170 0.697E-02 0.003479 0.694E-04 20129.7133 17 -263.600164 0.624E-03 0.223136 0.686E-02 0.003466 0.666E-04 20355.9550 18 -263.600412 0.639E-03 0.226030 0.709E-02 0.003489 0.669E-04 20804.1387 19 -263.600230 0.632E-03 0.224374 0.691E-02 0.003467 0.669E-04 21913.2388 20 -263.600414 0.627E-03 0.226029 0.676E-02 0.003487 0.664E-04 22828.8944 21 -263.600267 0.614E-03 0.224605 0.659E-02 0.003471 0.650E-04 23018.8613 22 -263.599980 0.653E-03 0.221711 0.692E-02 0.003442 0.685E-04 23311.2687 23 -263.600207 0.664E-03 0.223822 0.695E-02 0.003468 0.702E-04 23515.8259 24 -263.600273 0.639E-03 0.224561 0.669E-02 0.003473 0.674E-04 23970.7425 25 -263.600449 0.638E-03 0.226482 0.670E-02 0.003489 0.666E-04 24194.0055 26 -263.600627 0.639E-03 0.228523 0.675E-02 0.003504 0.657E-04 24334.9331 27 -263.600529 0.622E-03 0.227294 0.661E-02 0.003497 0.636E-04 25246.1127 28 -263.600567 0.601E-03 0.227735 0.639E-02 0.003500 0.613E-04 25930.5206 29 -263.600541 0.580E-03 0.228259 0.619E-02 0.003489 0.603E-04 26481.2272 30 -263.600540 0.561E-03 0.228366 0.597E-02 0.003487 0.582E-04 27289.6473 31 -263.600704 0.566E-03 0.230033 0.601E-02 0.003504 0.586E-04 27497.2240 32 -263.600603 0.556E-03 0.228694 0.597E-02 0.003498 0.569E-04 28116.1202 33 -263.600675 0.544E-03 0.229418 0.583E-02 0.003505 0.555E-04 28324.6580 34 -263.600713 0.529E-03 0.230001 0.568E-02 0.003506 0.539E-04 29028.9159 35 -263.600715 0.514E-03 0.229853 0.552E-02 0.003508 0.524E-04 29272.6731 36 -263.600757 0.501E-03 0.230096 0.537E-02 0.003514 0.514E-04 29406.0732 37 -263.600758 0.487E-03 0.229992 0.522E-02 0.003515 0.499E-04 29589.3858 38 -263.600815 0.477E-03 0.230376 0.510E-02 0.003522 0.490E-04 29766.1740 39 -263.600658 0.491E-03 0.228840 0.519E-02 0.003505 0.509E-04 30032.1435 40 -263.600646 0.478E-03 0.228464 0.507E-02 0.003508 0.497E-04 30196.4685 41 -263.600611 0.468E-03 0.227962 0.497E-02 0.003506 0.485E-04 30679.0276 42 -263.600583 0.457E-03 0.227950 0.485E-02 0.003500 0.477E-04 31125.7483 43 -263.600583 0.446E-03 0.227858 0.474E-02 0.003500 0.466E-04 31656.0363 44 -263.600506 0.443E-03 0.227173 0.468E-02 0.003491 0.464E-04 31861.2464 45 -263.600657 0.458E-03 0.228390 0.473E-02 0.003510 0.492E-04 32106.7733 46 -263.600759 0.460E-03 0.229144 0.469E-02 0.003524 0.502E-04 32181.7196 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.523751058420707E-003 ------- .. >>>>> [ RES MEM : 48.839081 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83885.306355 s ] [ CPU TIME: 4211052.513172 s ] <<<<< .. * Number of generators 83885874 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 48.839092 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83888.240462 s ] [ CPU TIME: 4211055.446561 s ] <<<<< .. * Number of selectors 83885874 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9689316021598103 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.57310409 # PT2 -0.02765506 0.00046001 # rPT2 -0.02755796 0.00045839 # # E+PT2 -263.60075916 0.00046001 # E+rPT2 -263.60066205 0.00045839 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 2.128461722136940E-003 E = -263.573104093384 Variance = 0.229144413271286 +/- 4.690191085660619E-003 PT norm = 5.936119151786550E-002 +/- 4.229269945595013E-004 PT2 = -2.765506367435874E-002 +/- 4.600084927933627E-004 rPT2 = -2.755795629669036E-002 +/- 4.583932291669129E-004 E+PT2 = -263.600759157058 +/- 4.600084927933627E-004 E+rPT2 = -263.600662049680 +/- 4.583932291669129E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 51.967949 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83922.461492 s ] [ CPU TIME: 4214665.833545 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 = 209.251540220442 Ven = -1032.63765625300 Vee = 296.400991152304 Vecp = 0.000000000000000E+000 T = 263.412020786870 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.968044 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84374.440084 s ] [ CPU TIME: 4272513.089157 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84374.456552 s ] [ CPU TIME: 4272515.175785 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84374.476769 s ] [ CPU TIME: 4272517.737231 s ] <<<<< .. Wall time: 23:26:24