Master : irene4089 Slaves : irene5352,irene5353,irene5870,irene5865,irene4210,irene5357,irene4898,irene5868,irene5867,irene5871,irene4208,irene6262,irene5866,irene5872,irene4885,irene5378,irene6263,irene4899,irene4193 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 tetrazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 29/07/2021 16:11:54 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : tetrazine Task server running : tcp://10.131.0.90:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.045046 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018490 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035005 s ] [ CPU TIME: 0.290146 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040335 s ] [ CPU TIME: 0.966615 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043375 s ] [ CPU TIME: 1.353550 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046290 s ] [ CPU TIME: 1.724406 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051000 s ] [ CPU TIME: 2.317393 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051861 s ] [ CPU TIME: 2.426999 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056436 s ] [ CPU TIME: 2.991721 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057261 s ] [ CPU TIME: 3.096612 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019135 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061745 s ] [ CPU TIME: 3.631525 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067182 s ] [ CPU TIME: 4.257501 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068763 s ] [ CPU TIME: 4.461220 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019356 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072700 s ] [ CPU TIME: 4.954830 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021828 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.138588 s ] [ CPU TIME: 9.386448 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.141256 s ] [ CPU TIME: 9.728153 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022114 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.144971 s ] [ CPU TIME: 10.199636 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022118 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147943 s ] [ CPU TIME: 10.577712 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022125 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151844 s ] [ CPU TIME: 11.073970 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 289.857122000000 s wall time : 2.51979207992554 s ( x 115.032158529749 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.125771 GB ] [ VIRT MEM : 8.944851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.567991 s ] [ CPU TIME: 291.841451 s ] <<<<< .. Read mo_coef Buffers : 29.37022 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.744419 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.627685 s ] [ CPU TIME: 297.880833 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.747189 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.628591 s ] [ CPU TIME: 297.999996 s ] <<<<< .. 1.000000 % in 2.45799994468689 s 97.4303016662598 MB Molecular integrals provided: Size of MO map 97.4775466918945 MB Number of MO integrals: 5178094 cpu time : 288.550018000000 s wall time : 2.94514894485474 s ( x 97.9746774790815 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.514545 s ] [ CPU TIME: 580.571975 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.516301 s ] [ CPU TIME: 580.795419 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.521746 s ] [ CPU TIME: 581.487161 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.522563 s ] [ CPU TIME: 581.591294 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.059494 GB ] [ VIRT MEM : 11.901653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.876257 s ] [ CPU TIME: 2321.697696 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.972454 s ] [ CPU TIME: 2749.518583 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.973127 s ] [ CPU TIME: 2749.518870 s ] <<<<< .. .. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.973768 s ] [ CPU TIME: 2749.519115 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1445035 * Number of unique beta determinants 1445854 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.257300 s ] [ CPU TIME: 4749.873606 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.258309 s ] [ CPU TIME: 4750.006421 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.261054 s ] [ CPU TIME: 4750.355145 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.373988 s ] [ CPU TIME: 4764.630526 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.374937 s ] [ CPU TIME: 4764.753004 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 10.724709 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.411111 s ] [ CPU TIME: 4769.383241 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 10.441357 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.044481 s ] [ CPU TIME: 5975.004565 s ] <<<<< .. .. >>>>> [ RES MEM : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.044650 s ] [ CPU TIME: 5975.004700 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.045442 s ] [ CPU TIME: 5975.004993 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 12.785378 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 974.931246 s ] [ CPU TIME: 6001.276554 s ] <<<<< .. .. >>>>> [ RES MEM : 12.786022 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 974.978262 s ] [ CPU TIME: 6004.042216 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.949945 s ] [ CPU TIME: 6119.202787 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.951139 s ] [ CPU TIME: 6119.203148 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.951929 s ] [ CPU TIME: 6119.203424 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.952648 s ] [ CPU TIME: 6119.203692 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.953343 s ] [ CPU TIME: 6119.203964 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.954911 s ] [ CPU TIME: 6119.204257 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.967163 s ] [ CPU TIME: 6119.204568 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.967772 s ] [ CPU TIME: 6119.204838 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.982451 s ] [ CPU TIME: 6120.928889 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.983396 s ] [ CPU TIME: 6121.052804 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 982.984329 s ] [ CPU TIME: 6121.171581 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 15.331230 GB ] [ VIRT MEM : 25.448696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 983.323146 s ] [ CPU TIME: 6145.029453 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 983.685962 s ] [ CPU TIME: 6191.446553 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 983.686755 s ] [ CPU TIME: 6191.551529 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 983.687883 s ] [ CPU TIME: 6191.695315 s ] <<<<< .. .. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 983.688171 s ] [ CPU TIME: 6191.731077 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) 66.33933582529426 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4836014146 0.006535 0.924E-10 1 -295.4836014149 0.006535 0.364E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 42.543900 GB ] [ VIRT MEM : 77.099644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1716.969697 s ] [ CPU TIME: 7842.572544 s ] <<<<< .. .. >>>>> [ RES MEM : 15.356342 GB ] [ VIRT MEM : 25.534683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1718.248150 s ] [ CPU TIME: 7843.851012 s ] <<<<< .. * Energy of state 1 -295.4836014148542 * S^2 of state 1 0.6535362146820245E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 13.786327 GB ] [ VIRT MEM : 23.971199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1980.768170 s ] [ CPU TIME: 9698.582932 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 15.496857 GB ] [ VIRT MEM : 25.669449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1982.138688 s ] [ CPU TIME: 9721.215215 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1982.552740 s ] [ CPU TIME: 9774.191602 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1982.553571 s ] [ CPU TIME: 9774.300461 s ] <<<<< .. .. >>>>> [ RES MEM : 15.816711 GB ] [ VIRT MEM : 25.969505 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2004.999072 s ] [ CPU TIME: 10034.708604 s ] <<<<< .. * Number of selectors 41942991 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.450203 GB ] [ VIRT MEM : 31.595997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2007.534893 s ] [ CPU TIME: 10061.898365 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4836014148542 .. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2029.343710 s ] [ CPU TIME: 12075.191464 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2030.216903 s ] [ CPU TIME: 12076.064586 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 870 * Number of tasks 42874283 * Number of fragmented tasks 17762 * Number of threads for PT2 128 * Memory (Gb) 49.46395222309977 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 88 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 51.752998 GB ] [ VIRT MEM : 72.130672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2138.710679 s ] [ CPU TIME: 13944.195738 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 62.239357 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2145.455164 s ] [ CPU TIME: 14704.952217 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 62.245903 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2145.456227 s ] [ CPU TIME: 14705.093964 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 62.254967 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2145.457299 s ] [ CPU TIME: 14705.231986 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 62.265038 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2145.458834 s ] [ CPU TIME: 14705.428664 s ] <<<<< .. 3 -295.550941 0.533E-02 0.488127 0.327E-01 0.009661 0.872E-03 1802.8686 4 -295.552742 0.408E-02 0.493878 0.228E-01 0.010080 0.744E-03 2198.3451 5 -295.553526 0.320E-02 0.501270 0.190E-01 0.010158 0.568E-03 2544.7761 6 -295.554912 0.296E-02 0.512879 0.196E-01 0.010319 0.488E-03 2875.2183 7 -295.555245 0.250E-02 0.516333 0.168E-01 0.010343 0.409E-03 3208.9951 8 -295.553966 0.253E-02 0.509746 0.160E-01 0.010107 0.429E-03 3551.0431 9 -295.554041 0.222E-02 0.512382 0.143E-01 0.010069 0.378E-03 3863.7178 10 -295.554595 0.206E-02 0.516232 0.133E-01 0.010146 0.346E-03 3944.0033 11 -295.555369 0.202E-02 0.522329 0.136E-01 0.010241 0.327E-03 3990.9502 12 -295.555217 0.185E-02 0.521622 0.124E-01 0.010210 0.300E-03 4241.2336 13 -295.554974 0.171E-02 0.519809 0.115E-01 0.010181 0.277E-03 4322.0094 14 -295.554457 0.167E-02 0.516500 0.112E-01 0.010097 0.270E-03 4536.3692 15 -295.554222 0.157E-02 0.514950 0.105E-01 0.010059 0.254E-03 4738.2433 16 -295.555193 0.177E-02 0.521693 0.120E-01 0.010201 0.278E-03 4751.9616 17 -295.555078 0.166E-02 0.521116 0.112E-01 0.010182 0.261E-03 4793.4806 18 -295.554827 0.159E-02 0.520010 0.106E-01 0.010134 0.251E-03 4926.6582 19 -295.554713 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0.271E-04 22789.1398 1354 -295.555925 0.176E-03 0.529112 0.121E-02 0.010268 0.270E-04 22803.9206 1362 -295.555914 0.176E-03 0.529029 0.121E-02 0.010266 0.270E-04 22819.2011 1367 -295.555919 0.176E-03 0.529059 0.121E-02 0.010267 0.269E-04 22835.8020 1369 -295.555921 0.176E-03 0.529094 0.121E-02 0.010267 0.269E-04 22842.1809 1372 -295.555913 0.175E-03 0.529037 0.120E-02 0.010266 0.268E-04 22857.4511 1373 -295.555911 0.175E-03 0.529024 0.120E-02 0.010265 0.268E-04 22863.0435 1375 -295.555912 0.175E-03 0.529014 0.120E-02 0.010266 0.268E-04 22874.0838 1380 -295.555906 0.175E-03 0.528967 0.120E-02 0.010265 0.267E-04 22905.9302 1383 -295.555903 0.174E-03 0.528955 0.120E-02 0.010265 0.266E-04 22927.6060 1386 -295.555900 0.174E-03 0.528924 0.119E-02 0.010264 0.266E-04 22940.4757 1393 -295.555899 0.173E-03 0.528911 0.119E-02 0.010264 0.265E-04 22955.2422 1398 -295.555904 0.173E-03 0.528954 0.119E-02 0.010265 0.265E-04 22969.9755 1400 -295.555895 0.173E-03 0.528900 0.119E-02 0.010263 0.264E-04 22986.8562 1404 -295.555905 0.172E-03 0.528968 0.118E-02 0.010265 0.264E-04 22999.5672 1406 -295.555903 0.172E-03 0.528949 0.118E-02 0.010265 0.264E-04 23008.2318 1412 -295.555899 0.172E-03 0.528910 0.118E-02 0.010264 0.263E-04 23043.4251 1422 -295.555882 0.171E-03 0.528796 0.118E-02 0.010262 0.262E-04 23072.6090 1423 -295.555881 0.171E-03 0.528789 0.117E-02 0.010261 0.262E-04 23075.5647 1429 -295.555890 0.171E-03 0.528856 0.117E-02 0.010263 0.261E-04 23100.2606 1431 -295.555899 0.171E-03 0.528918 0.117E-02 0.010264 0.261E-04 23103.5205 1432 -295.555895 0.170E-03 0.528896 0.117E-02 0.010263 0.261E-04 23106.4937 1436 -295.555885 0.170E-03 0.528825 0.117E-02 0.010262 0.260E-04 23114.2686 1437 -295.555883 0.170E-03 0.528813 0.117E-02 0.010261 0.260E-04 23116.2518 1439 -295.555888 0.170E-03 0.528842 0.117E-02 0.010262 0.260E-04 23122.8161 1441 -295.555887 0.170E-03 0.528842 0.117E-02 0.010262 0.260E-04 23132.6063 1443 -295.555882 0.170E-03 0.528800 0.117E-02 0.010261 0.260E-04 23133.8176 1448 -295.555887 0.170E-03 0.528842 0.117E-02 0.010262 0.259E-04 23153.7811 1450 -295.555895 0.170E-03 0.528904 0.117E-02 0.010263 0.259E-04 23165.0064 1455 -295.555909 0.169E-03 0.529014 0.117E-02 0.010265 0.259E-04 23173.6466 1460 -295.555908 0.169E-03 0.529001 0.117E-02 0.010265 0.259E-04 23192.5395 1463 -295.555904 0.169E-03 0.528969 0.116E-02 0.010264 0.259E-04 23210.3434 1472 -295.555895 0.169E-03 0.528897 0.116E-02 0.010263 0.258E-04 23240.7700 1473 -295.555889 0.169E-03 0.528852 0.116E-02 0.010262 0.258E-04 23248.3730 1480 -295.555864 0.168E-03 0.528671 0.116E-02 0.010259 0.257E-04 23269.3175 1481 -295.555861 0.168E-03 0.528650 0.116E-02 0.010258 0.257E-04 23273.2601 1484 -295.555860 0.168E-03 0.528639 0.116E-02 0.010258 0.257E-04 23279.8853 1485 -295.555856 0.168E-03 0.528621 0.116E-02 0.010257 0.257E-04 23282.9599 1487 -295.555856 0.168E-03 0.528616 0.115E-02 0.010257 0.256E-04 23316.0982 1496 -295.555844 0.167E-03 0.528540 0.115E-02 0.010256 0.255E-04 23321.3289 1500 -295.555858 0.167E-03 0.528632 0.115E-02 0.010258 0.255E-04 23334.3006 1503 -295.555856 0.167E-03 0.528621 0.115E-02 0.010257 0.254E-04 23339.7106 1507 -295.555866 0.166E-03 0.528688 0.114E-02 0.010259 0.254E-04 23358.4701 1513 -295.555869 0.166E-03 0.528716 0.114E-02 0.010259 0.253E-04 23371.9670 1516 -295.555866 0.166E-03 0.528692 0.114E-02 0.010259 0.253E-04 23376.2593 1526 -295.555843 0.165E-03 0.528544 0.113E-02 0.010255 0.252E-04 23417.5430 1527 -295.555839 0.165E-03 0.528515 0.113E-02 0.010255 0.252E-04 23428.7690 1531 -295.555826 0.165E-03 0.528437 0.113E-02 0.010252 0.252E-04 23431.6131 1532 -295.555828 0.165E-03 0.528452 0.113E-02 0.010253 0.251E-04 23435.1963 1535 -295.555827 0.164E-03 0.528457 0.113E-02 0.010252 0.251E-04 23457.8845 1537 -295.555830 0.164E-03 0.528486 0.113E-02 0.010253 0.251E-04 23461.0445 1538 -295.555831 0.164E-03 0.528496 0.113E-02 0.010253 0.250E-04 23463.8692 1544 -295.555815 0.163E-03 0.528379 0.112E-02 0.010251 0.250E-04 23470.8003 1548 -295.555805 0.163E-03 0.528311 0.112E-02 0.010249 0.249E-04 23481.2821 1552 -295.555799 0.163E-03 0.528263 0.112E-02 0.010248 0.249E-04 23489.0334 1556 -295.555790 0.163E-03 0.528197 0.112E-02 0.010247 0.248E-04 23504.1281 1567 -295.555805 0.162E-03 0.528311 0.111E-02 0.010249 0.247E-04 23523.1775 1572 -295.555814 0.162E-03 0.528376 0.111E-02 0.010250 0.247E-04 23537.3642 1574 -295.555811 0.162E-03 0.528348 0.111E-02 0.010250 0.247E-04 23542.4776 1586 -295.555803 0.161E-03 0.528275 0.111E-02 0.010249 0.245E-04 23580.8320 1592 -295.555787 0.161E-03 0.528172 0.111E-02 0.010247 0.245E-04 23594.4073 1593 -295.555782 0.161E-03 0.528130 0.111E-02 0.010246 0.245E-04 23606.0085 1596 -295.555774 0.160E-03 0.528085 0.110E-02 0.010245 0.245E-04 23612.8746 1606 -295.555760 0.160E-03 0.527984 0.110E-02 0.010243 0.243E-04 23623.9548 1609 -295.555762 0.159E-03 0.528007 0.110E-02 0.010243 0.243E-04 23627.3151 1611 -295.555761 0.159E-03 0.527997 0.110E-02 0.010243 0.243E-04 23638.2205 1612 -295.555764 0.159E-03 0.528018 0.110E-02 0.010243 0.243E-04 23646.6582 1614 -295.555768 0.159E-03 0.528046 0.110E-02 0.010244 0.242E-04 23650.5468 1618 -295.555757 0.159E-03 0.527954 0.110E-02 0.010242 0.242E-04 23665.0812 1619 -295.555750 0.159E-03 0.527914 0.110E-02 0.010241 0.242E-04 23671.2536 1624 -295.555760 0.159E-03 0.527967 0.109E-02 0.010243 0.242E-04 23685.3031 1629 -295.555769 0.159E-03 0.528041 0.110E-02 0.010244 0.243E-04 23704.6548 1630 -295.555770 0.159E-03 0.528048 0.110E-02 0.010244 0.243E-04 23707.7696 1643 -295.555751 0.158E-03 0.527905 0.109E-02 0.010242 0.241E-04 23746.5931 1646 -295.555755 0.158E-03 0.527928 0.109E-02 0.010242 0.241E-04 23762.5011 1647 -295.555750 0.158E-03 0.527898 0.109E-02 0.010242 0.241E-04 23766.1515 1648 -295.555756 0.158E-03 0.527937 0.109E-02 0.010243 0.241E-04 23783.6235 1655 -295.555771 0.158E-03 0.528038 0.109E-02 0.010245 0.240E-04 23801.1079 1662 -295.555766 0.157E-03 0.527994 0.108E-02 0.010244 0.239E-04 23803.7965 1665 -295.555766 0.157E-03 0.527990 0.108E-02 0.010244 0.239E-04 23834.5334 1683 -295.555798 0.156E-03 0.528198 0.108E-02 0.010250 0.239E-04 23849.4393 1688 -295.555786 0.156E-03 0.528115 0.108E-02 0.010248 0.238E-04 23877.6745 1699 -295.555793 0.155E-03 0.528164 0.107E-02 0.010249 0.237E-04 23923.6406 1706 -295.555798 0.155E-03 0.528201 0.107E-02 0.010249 0.236E-04 23929.3147 1707 -295.555800 0.155E-03 0.528216 0.107E-02 0.010250 0.236E-04 23940.8261 1713 -295.555816 0.154E-03 0.528339 0.106E-02 0.010252 0.235E-04 23960.5083 1720 -295.555811 0.154E-03 0.528307 0.106E-02 0.010251 0.235E-04 23968.9272 1723 -295.555810 0.154E-03 0.528316 0.106E-02 0.010251 0.235E-04 23980.1315 1728 -295.555807 0.154E-03 0.528290 0.106E-02 0.010250 0.234E-04 23999.9221 1734 -295.555811 0.153E-03 0.528325 0.106E-02 0.010251 0.234E-04 24014.7605 1745 -295.555819 0.153E-03 0.528341 0.105E-02 0.010253 0.233E-04 24049.1184 1766 -295.555804 0.152E-03 0.528248 0.105E-02 0.010250 0.232E-04 24087.8507 1767 -295.555799 0.152E-03 0.528208 0.105E-02 0.010249 0.232E-04 24094.8439 1769 -295.555797 0.152E-03 0.528204 0.105E-02 0.010249 0.232E-04 24102.6854 1770 -295.555790 0.152E-03 0.528157 0.105E-02 0.010248 0.232E-04 24106.0943 1771 -295.555792 0.152E-03 0.528176 0.105E-02 0.010248 0.232E-04 24108.3436 1772 -295.555793 0.152E-03 0.528187 0.105E-02 0.010248 0.232E-04 24112.6370 1773 -295.555792 0.152E-03 0.528187 0.105E-02 0.010248 0.232E-04 24133.9468 1780 -295.555791 0.152E-03 0.528171 0.104E-02 0.010248 0.231E-04 24150.8253 1789 -295.555784 0.151E-03 0.528122 0.104E-02 0.010247 0.230E-04 24160.5446 1790 -295.555779 0.151E-03 0.528100 0.104E-02 0.010246 0.230E-04 24170.1472 1795 -295.555787 0.151E-03 0.528154 0.104E-02 0.010248 0.230E-04 24191.2768 1807 -295.555794 0.150E-03 0.528171 0.104E-02 0.010249 0.229E-04 24214.0410 1825 -295.555804 0.150E-03 0.528244 0.103E-02 0.010251 0.229E-04 24256.3420 1827 -295.555804 0.150E-03 0.528248 0.103E-02 0.010251 0.229E-04 24260.4804 1829 -295.555801 0.150E-03 0.528227 0.103E-02 0.010250 0.229E-04 24267.9452 1831 -295.555796 0.150E-03 0.528187 0.103E-02 0.010249 0.228E-04 24271.9001 1833 -295.555788 0.150E-03 0.528129 0.103E-02 0.010248 0.228E-04 24273.4421 1834 -295.555787 0.150E-03 0.528132 0.103E-02 0.010248 0.228E-04 24276.9814 1841 -295.555792 0.149E-03 0.528156 0.103E-02 0.010249 0.227E-04 24289.4502 1842 -295.555795 0.149E-03 0.528177 0.103E-02 0.010249 0.227E-04 24303.5193 1849 -295.555790 0.149E-03 0.528130 0.102E-02 0.010249 0.226E-04 24311.8939 1850 -295.555784 0.149E-03 0.528093 0.102E-02 0.010248 0.227E-04 24318.3831 1853 -295.555781 0.149E-03 0.528069 0.102E-02 0.010247 0.226E-04 24327.5444 1855 -295.555785 0.148E-03 0.528095 0.102E-02 0.010248 0.226E-04 24332.6899 1857 -295.555777 0.148E-03 0.528046 0.102E-02 0.010247 0.226E-04 24337.7130 1866 -295.555783 0.148E-03 0.528073 0.102E-02 0.010248 0.226E-04 24358.6797 1875 -295.555780 0.148E-03 0.528060 0.102E-02 0.010247 0.225E-04 24385.2933 1893 -295.555800 0.147E-03 0.528208 0.101E-02 0.010250 0.224E-04 24417.4724 1896 -295.555796 0.147E-03 0.528189 0.101E-02 0.010249 0.224E-04 24427.9010 1898 -295.555795 0.147E-03 0.528192 0.101E-02 0.010249 0.224E-04 24432.5119 1900 -295.555792 0.147E-03 0.528167 0.101E-02 0.010249 0.224E-04 24449.1657 1906 -295.555788 0.146E-03 0.528138 0.101E-02 0.010248 0.223E-04 24452.1839 1908 -295.555789 0.146E-03 0.528143 0.101E-02 0.010248 0.223E-04 24456.9193 1909 -295.555791 0.146E-03 0.528153 0.101E-02 0.010248 0.223E-04 24475.4112 1918 -295.555785 0.146E-03 0.528105 0.100E-02 0.010248 0.222E-04 24489.6589 1922 -295.555778 0.146E-03 0.528059 0.100E-02 0.010247 0.222E-04 24490.8757 1924 -295.555780 0.145E-03 0.528068 0.100E-02 0.010247 0.222E-04 24495.3209 1925 -295.555778 0.145E-03 0.528062 0.100E-02 0.010247 0.222E-04 24499.0895 1934 -295.555772 0.145E-03 0.528028 0.999E-03 0.010246 0.221E-04 24533.4807 1946 -295.555760 0.145E-03 0.527957 0.100E-02 0.010244 0.221E-04 24558.6375 1963 -295.555755 0.145E-03 0.527908 0.996E-03 0.010243 0.220E-04 24583.6978 1966 -295.555755 0.144E-03 0.527905 0.995E-03 0.010243 0.220E-04 24589.6373 1968 -295.555753 0.144E-03 0.527894 0.994E-03 0.010243 0.220E-04 24592.4547 1971 -295.555749 0.144E-03 0.527868 0.993E-03 0.010242 0.220E-04 24598.0469 1972 -295.555747 0.144E-03 0.527859 0.992E-03 0.010242 0.220E-04 24681.1555 2007 -295.555727 0.143E-03 0.527741 0.982E-03 0.010239 0.217E-04 24682.5749 2047 -295.555696 0.142E-03 0.527543 0.975E-03 0.010234 0.216E-04 24686.3566 2049 -295.555697 0.141E-03 0.527550 0.974E-03 0.010234 0.215E-04 24688.0107 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.023467694244454E-002 ------- .. >>>>> [ RES MEM : 25.303757 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26884.765870 s ] [ CPU TIME: 3155595.759448 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 25.303764 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26885.661917 s ] [ CPU TIME: 3155596.655311 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9240141747608644 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.48360141 # PT2 -0.07209831 0.00014138 # rPT2 -0.07136788 0.00013995 # # E+PT2 -295.55569972 0.00014138 # E+rPT2 -295.55496929 0.00013995 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 6.535362146820245E-003 E = -295.483601414854 Variance = 0.527560672839605 +/- 9.737198170801824E-004 PT norm = 0.101166580165806 +/- 1.064449441291117E-004 PT2 = -7.209830663164607E-002 +/- 1.413815433611043E-004 rPT2 = -7.136787944149503E-002 +/- 1.399492084245284E-004 E+PT2 = -295.555699721486 +/- 1.413815433611043E-004 E+rPT2 = -295.554969294296 +/- 1.399492084245284E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 26.870056 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26905.676163 s ] [ CPU TIME: 3157813.064344 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 = 212.857674383018 Ven = -1115.84100412256 Vee = 312.265641007145 Vecp = 0.000000000000000E+000 T = 295.234087317542 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.870197 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26961.905915 s ] [ CPU TIME: 3165010.601115 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26961.947512 s ] [ CPU TIME: 3165015.880492 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26961.962286 s ] [ CPU TIME: 3165017.750525 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 26.870220 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26962.003259 s ] [ CPU TIME: 3165022.933218 s ] <<<<< .. * Number of unique alpha determinants 2506070 * Number of unique beta determinants 2506316 * Saved determinants 83886080 .. >>>>> [ RES MEM : 40.306736 GB ] [ VIRT MEM : 50.502762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29758.241344 s ] [ CPU TIME: 3176744.314728 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) 130.6556309051812 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4836014148 0.006535 0.208E-02 1 -295.4967135133 0.005865 0.123E-03 2 -295.4969425399 0.005734 0.914E-05 3 -295.4969754281 0.005720 0.201E-05 4 -295.4969823692 0.005703 0.518E-06 5 -295.4969840061 0.005686 0.127E-06 6 -295.4969844048 0.005678 0.332E-07 7 -295.4969845130 0.005677 0.102E-07 8 -295.4969845460 0.005676 0.307E-08 9 -295.4969845563 0.005676 0.846E-09 10 -295.4969845592 0.005676 0.224E-09 11 -295.4969845600 0.005676 0.584E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 131.649319 GB ] [ VIRT MEM : 153.063595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50828.489009 s ] [ CPU TIME: 3229864.574328 s ] <<<<< .. .. >>>>> [ RES MEM : 39.774387 GB ] [ VIRT MEM : 49.936134 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50836.152011 s ] [ CPU TIME: 3229872.220280 s ] <<<<< .. * Energy of state 1 -295.4969845599556 * S^2 of state 1 0.5675783510633513E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 39.733093 GB ] [ VIRT MEM : 49.849686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51360.008764 s ] [ CPU TIME: 3233827.729690 s ] <<<<< .. * Number of generators 83885966 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 41.758404 GB ] [ VIRT MEM : 51.930458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51412.771801 s ] [ CPU TIME: 3234318.999259 s ] <<<<< .. * Number of selectors 83885966 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4969845599556 .. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51472.814581 s ] [ CPU TIME: 3238796.635448 s ] <<<<< .. * Number of generators 83885966 * Number of comb teeth 100 .. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51474.617101 s ] [ CPU TIME: 3238798.437905 s ] <<<<< .. * Number of selectors 83885966 * pt2_n_tasks_max 870 * Number of tasks 84845358 * Number of fragmented tasks 18285 * Number of threads for PT2 128 * Memory (Gb) 54.03738747842610 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.561897 0.410E-02 0.487943 0.206E-01 0.008977 0.779E-03 3738.8553 4 -295.560006 0.344E-02 0.475545 0.194E-01 0.008679 0.616E-03 4547.7120 5 -295.556717 0.437E-02 0.451804 0.293E-01 0.008212 0.683E-03 5275.8520 6 -295.557010 0.353E-02 0.455346 0.239E-01 0.008228 0.550E-03 6019.6201 7 -295.556880 0.296E-02 0.456819 0.201E-01 0.008170 0.465E-03 6611.4309 8 -295.556337 0.261E-02 0.451862 0.180E-01 0.008114 0.404E-03 7307.2517 9 -295.557299 0.250E-02 0.457163 0.167E-01 0.008280 0.394E-03 7950.0107 10 -295.558691 0.265E-02 0.467265 0.182E-01 0.008481 0.408E-03 8219.8308 11 -295.559151 0.243E-02 0.468794 0.165E-01 0.008591 0.384E-03 8307.6748 12 -295.559295 0.222E-02 0.470023 0.151E-01 0.008602 0.350E-03 8758.4336 13 -295.559232 0.204E-02 0.469196 0.139E-01 0.008597 0.322E-03 8910.4592 14 -295.559079 0.189E-02 0.468579 0.128E-01 0.008564 0.299E-03 9396.7544 15 -295.559467 0.180E-02 0.472663 0.126E-01 0.008597 0.280E-03 9812.5505 16 -295.558972 0.176E-02 0.468486 0.125E-01 0.008536 0.269E-03 9887.9648 17 -295.558603 0.169E-02 0.465608 0.121E-01 0.008485 0.257E-03 9956.9799 18 -295.558471 0.160E-02 0.464746 0.115E-01 0.008464 0.243E-03 10350.3706 19 -295.558768 0.154E-02 0.466588 0.110E-01 0.008513 0.235E-03 10885.0622 20 -295.558573 0.147E-02 0.464752 0.106E-01 0.008496 0.224E-03 11454.6327 21 -295.558732 0.141E-02 0.466546 0.102E-01 0.008509 0.213E-03 11473.9050 22 -295.558599 0.135E-02 0.465651 0.978E-02 0.008489 0.204E-03 11747.9544 23 -295.558110 0.138E-02 0.462076 0.100E-01 0.008422 0.206E-03 11848.0887 24 -295.558279 0.133E-02 0.463533 0.970E-02 0.008442 0.199E-03 12109.6079 25 -295.558590 0.132E-02 0.466081 0.965E-02 0.008482 0.195E-03 12202.3257 26 -295.558784 0.128E-02 0.467056 0.932E-02 0.008520 0.191E-03 12209.8994 27 -295.558844 0.123E-02 0.467400 0.897E-02 0.008528 0.184E-03 12739.8087 28 -295.559027 0.120E-02 0.468732 0.874E-02 0.008554 0.179E-03 13157.7711 29 -295.559253 0.118E-02 0.470360 0.859E-02 0.008586 0.176E-03 13588.7715 30 -295.559386 0.115E-02 0.471034 0.833E-02 0.008609 0.171E-03 14079.4050 31 -295.559382 0.111E-02 0.471170 0.805E-02 0.008607 0.166E-03 14143.7453 32 -295.559374 0.107E-02 0.470997 0.780E-02 0.008607 0.160E-03 14581.1256 33 -295.559155 0.106E-02 0.469431 0.772E-02 0.008575 0.159E-03 14696.5353 34 -295.559320 0.105E-02 0.471035 0.766E-02 0.008591 0.155E-03 15214.6980 35 -295.559347 0.102E-02 0.471400 0.744E-02 0.008592 0.150E-03 15250.1912 36 -295.559463 0.994E-03 0.472075 0.726E-02 0.008612 0.147E-03 15464.5882 37 -295.559568 0.972E-03 0.472925 0.712E-02 0.008625 0.144E-03 15560.5128 38 -295.559607 0.947E-03 0.473448 0.694E-02 0.008625 0.140E-03 15621.4869 39 -295.559811 0.944E-03 0.474963 0.693E-02 0.008653 0.139E-03 15798.9834 40 -295.559874 0.923E-03 0.475306 0.676E-02 0.008663 0.136E-03 15932.4655 41 -295.560029 0.913E-03 0.476075 0.664E-02 0.008692 0.136E-03 16244.6806 42 -295.559928 0.897E-03 0.475464 0.651E-02 0.008676 0.133E-03 16530.1268 43 -295.559957 0.876E-03 0.475846 0.637E-02 0.008676 0.130E-03 16914.1121 44 -295.559890 0.859E-03 0.475337 0.624E-02 0.008668 0.127E-03 16932.8956 45 -295.559815 0.843E-03 0.474706 0.614E-02 0.008659 0.125E-03 17142.3865 46 -295.559844 0.824E-03 0.474965 0.601E-02 0.008662 0.122E-03 17189.0753 47 -295.559834 0.807E-03 0.475118 0.588E-02 0.008657 0.120E-03 17580.1759 48 -295.559784 0.791E-03 0.474645 0.577E-02 0.008651 0.117E-03 17717.0449 49 -295.559704 0.779E-03 0.474110 0.568E-02 0.008639 0.115E-03 17774.3575 Wall time: 19:38:11