From 365324766f68325e6b4dd28c294294d8102c4fb0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 28 Oct 2020 11:47:46 +0100 Subject: [PATCH] Add imidazole out --- imidazole/cc-pvdz/imidazole.fc.out | 5 + imidazole/cc-pvdz/imidazole.fci.out | 3167 +++++++++++++++++++++++++++ imidazole/cc-pvdz/imidazole.scf.out | 345 +++ imidazole/cc-pvdz/slurm-487471.out | 524 +++++ imidazole/cc-pvtz/imidazole.fc.out | 5 + imidazole/cc-pvtz/imidazole.fci.out | 2722 +++++++++++++++++++++++ imidazole/cc-pvtz/imidazole.scf.out | 465 ++++ imidazole/cc-pvtz/slurm-487477.out | 489 +++++ 8 files changed, 7722 insertions(+) create mode 100644 imidazole/cc-pvdz/imidazole.fc.out create mode 100644 imidazole/cc-pvdz/imidazole.fci.out create mode 100644 imidazole/cc-pvdz/imidazole.scf.out create mode 100644 imidazole/cc-pvdz/slurm-487471.out create mode 100644 imidazole/cc-pvtz/imidazole.fc.out create mode 100644 imidazole/cc-pvtz/imidazole.fci.out create mode 100644 imidazole/cc-pvtz/imidazole.scf.out create mode 100644 imidazole/cc-pvtz/slurm-487477.out diff --git a/imidazole/cc-pvdz/imidazole.fc.out b/imidazole/cc-pvdz/imidazole.fc.out new file mode 100644 index 0000000..3da87f3 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5) +Inactive +Active : (6, 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) +Virtual +Deleted diff --git a/imidazole/cc-pvdz/imidazole.fci.out b/imidazole/cc-pvdz/imidazole.fci.out new file mode 100644 index 0000000..f7975d8 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.fci.out @@ -0,0 +1,3167 @@ +Date: 28/10/2020 11:09:03 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.0.238:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046123 s ] [ CPU TIME: 3.082134 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072174 s ] [ CPU TIME: 4.783097 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075225 s ] [ CPU TIME: 4.984984 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083001 s ] [ CPU TIME: 5.497237 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089149 s ] [ CPU TIME: 5.896811 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101178 s ] [ CPU TIME: 6.706848 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106239 s ] [ CPU TIME: 7.008061 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110280 s ] [ CPU TIME: 7.252115 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114754 s ] [ CPU TIME: 7.550555 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115949 s ] [ CPU TIME: 7.632161 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230173 s ] [ CPU TIME: 14.751890 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.234240 s ] [ CPU TIME: 15.015492 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013264 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237705 s ] [ CPU TIME: 15.244823 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240790 s ] [ CPU TIME: 15.448633 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5515596 + cpu time : 257.252062000000 s + wall time : 4.05224418640137 s ( x 63.4838499770802 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.087730 GB ] [ VIRT MEM : 5.141483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.189623 s ] [ CPU TIME: 265.271388 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 28.42105 % in 2.90592813491821 s 37.1810646057129 MB + Molecular integrals provided: + Size of MO map 84.7310371398926 MB + Number of MO integrals: 4462850 + cpu time : 275.978895000000 s + wall time : 4.35100412368774 s ( x 63.4287826797302 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.522064 s ] [ CPU TIME: 541.051227 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.524184 s ] [ CPU TIME: 541.201749 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.544354 s ] [ CPU TIME: 542.631575 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.545145 s ] [ CPU TIME: 542.688210 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.566814 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.567628 s ] [ CPU TIME: 544.286316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592633 s ] [ CPU TIME: 546.031758 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.593428 s ] [ CPU TIME: 546.088570 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.568180 GB ] [ VIRT MEM : 5.694500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.594555 s ] [ CPU TIME: 546.161585 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.597067 s ] [ CPU TIME: 546.336096 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.597829 s ] [ CPU TIME: 546.390781 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.613754 s ] [ CPU TIME: 547.518956 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.614529 s ] [ CPU TIME: 547.574292 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.026482 s ] [ CPU TIME: 574.099013 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.058159 s ] [ CPU TIME: 574.637165 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.087378 s ] [ CPU TIME: 576.542910 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.088740 s ] [ CPU TIME: 576.637293 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.095715 s ] [ CPU TIME: 577.021617 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.098352 s ] [ CPU TIME: 577.206342 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.103692 s ] [ CPU TIME: 577.582572 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.104506 s ] [ CPU TIME: 577.639993 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.123017 s ] [ CPU TIME: 578.933659 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.123833 s ] [ CPU TIME: 578.992799 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.124194 s ] [ CPU TIME: 579.018391 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.129016 s ] [ CPU TIME: 579.359951 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.138566 s ] [ CPU TIME: 580.042959 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.139356 s ] [ CPU TIME: 580.099376 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.147946 s ] [ CPU TIME: 580.708372 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.183659 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.176753 s ] [ CPU TIME: 582.748290 s ] <<<<< .. + +* Energy of state 1 -224.8353567148056 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.219673 s ] [ CPU TIME: 585.782435 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.220549 s ] [ CPU TIME: 585.845136 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.221740 s ] [ CPU TIME: 585.923520 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.222121 s ] [ CPU TIME: 585.950806 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.222489 s ] [ CPU TIME: 585.977712 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8353567148056 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.188351 GB ] [ VIRT MEM : 7.688511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.259906 s ] [ CPU TIME: 587.952355 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.188602 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.686094 s ] [ CPU TIME: 600.384671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.189083 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.747083 s ] [ CPU TIME: 604.689244 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.788462 s ] [ CPU TIME: 607.580345 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4130542293404974E-11 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83535671 +# PT2 -0.89082840 0.00000000 +# rPT2 -0.62615884 0.00000000 +# +# E+PT2 -225.72618511 0.00000000 +# E+rPT2 -225.46151555 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.835356714806 + Variance = 2.44224735132157 + PT norm = 0.650144270036847 + PT2 = -0.890828395252283 + rPT2 = -0.626158836888225 + E+PT2 = -225.726185110058 +/- 0.000000000000000E+000 + E+rPT2 = -225.461515551694 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.790501 s ] [ CPU TIME: 607.724540 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 = 163.504349721064 + Ven = -852.571191688901 + Vee = 239.643969137376 + Vecp = 0.000000000000000E+000 + T = 224.587516115656 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.809652 s ] [ CPU TIME: 609.072710 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.812908 s ] [ CPU TIME: 609.294796 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.816400 s ] [ CPU TIME: 609.534341 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.189716 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.841242 s ] [ CPU TIME: 611.273509 s ] <<<<< .. + +* Energy of state 1 -224.8546821798998 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.892434 s ] [ CPU TIME: 614.899273 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.892804 s ] [ CPU TIME: 614.926439 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8546821798998 + +.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.899942 s ] [ CPU TIME: 615.438238 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.900357 s ] [ CPU TIME: 615.468114 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -225.7009979280 0.00 2.4084555480 0.3701551060 0.2800 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.199734 s ] [ CPU TIME: 630.317792 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.200117 s ] [ CPU TIME: 630.345324 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3033804709923841E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.85468218 +# PT2 -0.84631575 0.00000000 +# rPT2 -0.61767879 0.00000000 +# +# E+PT2 -225.70099793 0.00000000 +# E+rPT2 -225.47236097 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.854682179900 + Variance = 2.40845554795961 + PT norm = 0.608403735979569 + PT2 = -0.846315748106874 + rPT2 = -0.617678790108710 + E+PT2 = -225.700997928007 +/- 0.000000000000000E+000 + E+rPT2 = -225.472360970009 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.527866760656 + Vee = 239.574847589694 + Vecp = 0.000000000000000E+000 + T = 224.593987269999 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6262 -226.26233124 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.196827 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.240642 s ] [ CPU TIME: 633.164879 s ] <<<<< .. + +* Energy of state 1 -224.8634356354191 +* S^2 of state 1 0.3405328792534657E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.290478 s ] [ CPU TIME: 636.676869 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.290850 s ] [ CPU TIME: 636.704010 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8634356354191 + +.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.295106 s ] [ CPU TIME: 637.008893 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.295475 s ] [ CPU TIME: 637.035866 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -225.6889650098 0.00 2.3932585449 0.3450076743 0.3008 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.615943 s ] [ CPU TIME: 652.623924 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.616327 s ] [ CPU TIME: 652.650651 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4374672785812827E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.86343564 +# PT2 -0.82552937 0.00000000 +# rPT2 -0.61377298 0.00000000 +# +# E+PT2 -225.68896501 0.00000000 +# E+rPT2 -225.47720862 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.405328792534657E-003 + E = -224.863435635419 + Variance = 2.39325854493453 + PT norm = 0.587373538951975 + PT2 = -0.825529374338974 + rPT2 = -0.613772984449752 + E+PT2 = -225.688965009758 +/- 0.000000000000000E+000 + E+rPT2 = -225.477208619869 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.507489537215 + Vee = 239.543297007686 + Vecp = 0.000000000000000E+000 + T = 224.596407173046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6177 -226.23898654 + -0.6262 -226.25609215 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.197369 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.657640 s ] [ CPU TIME: 655.461395 s ] <<<<< .. + +* Energy of state 1 -224.8730403377965 +* S^2 of state 1 0.5730099599701634E-04 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.710921 s ] [ CPU TIME: 659.166760 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.711305 s ] [ CPU TIME: 659.193952 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8730403377965 + +.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.715648 s ] [ CPU TIME: 659.501135 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.716028 s ] [ CPU TIME: 659.527699 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -225.6795690816 0.00 2.3704976225 0.3293937939 0.3084 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.041360 s ] [ CPU TIME: 676.267324 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.041732 s ] [ CPU TIME: 676.293024 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5848109454909571E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.87304034 +# PT2 -0.80652874 0.00000000 +# rPT2 -0.60668911 0.00000000 +# +# E+PT2 -225.67956908 0.00000000 +# E+rPT2 -225.47972945 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 5.730099599701634E-005 + E = -224.873040337796 + Variance = 2.37049762250713 + PT norm = 0.573928387455376 + PT2 = -0.806528743824048 + rPT2 = -0.606689114623818 + E+PT2 = -225.679569081621 +/- 0.000000000000000E+000 + E+rPT2 = -225.479729452420 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.492819908563 + Vee = 239.510803125488 + Vecp = 0.000000000000000E+000 + T = 224.604626724215 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6138 -225.69562298 + -0.6177 -225.86394461 + -0.6262 -226.06394359 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.198460 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.084350 s ] [ CPU TIME: 679.209951 s ] <<<<< .. + +* Energy of state 1 -224.8847259749828 +* S^2 of state 1 0.1545016657252387E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.137366 s ] [ CPU TIME: 682.868515 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.137731 s ] [ CPU TIME: 682.894727 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8847259749828 + +.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.142348 s ] [ CPU TIME: 683.221068 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.142710 s ] [ CPU TIME: 683.246981 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -225.6688387251 0.00 2.3391880918 0.3145298629 0.3850 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.545489 s ] [ CPU TIME: 705.616349 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.545859 s ] [ CPU TIME: 705.640123 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7643886159264490E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.88472597 +# PT2 -0.78411275 0.00000000 +# rPT2 -0.59649672 0.00000000 +# +# E+PT2 -225.66883873 0.00000000 +# E+rPT2 -225.48122269 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.545016657252387E-003 + E = -224.884725974983 + Variance = 2.33918809179883 + PT norm = 0.560829620222833 + PT2 = -0.784112750084141 + rPT2 = -0.596496718867075 + E+PT2 = -225.668838725067 +/- 0.000000000000000E+000 + E+rPT2 = -225.481222693850 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.550354855347 + Vee = 239.523941197702 + Vecp = 0.000000000000000E+000 + T = 224.637337961599 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6067 -225.56861271 + -0.6138 -225.61646811 + -0.6177 -225.70651121 + -0.6262 -225.86663087 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.590508 s ] [ CPU TIME: 708.620283 s ] <<<<< .. + +* Energy of state 1 -224.8973525971618 +* S^2 of state 1 0.5323709182876757E-03 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.683639 s ] [ CPU TIME: 715.115012 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.683984 s ] [ CPU TIME: 715.140315 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8973525971618 + +.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.688504 s ] [ CPU TIME: 715.464104 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.688840 s ] [ CPU TIME: 715.489368 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 78 -225.6581015662 0.00 2.3050283292 0.2988461658 0.6388 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.473943 s ] [ CPU TIME: 767.767167 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.474318 s ] [ CPU TIME: 767.794289 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9571589941698430E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.89735260 +# PT2 -0.76074897 0.00000000 +# rPT2 -0.58571137 0.00000000 +# +# E+PT2 -225.65810157 0.00000000 +# E+rPT2 -225.48306397 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 5.323709182876757E-004 + E = -224.897352597162 + Variance = 2.30502832916077 + PT norm = 0.546668241059786 + PT2 = -0.760748969084922 + rPT2 = -0.585711371466440 + E+PT2 = -225.658101566247 +/- 0.000000000000000E+000 + E+rPT2 = -225.483063968628 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.574877662601 + Vee = 239.514618551984 + Vecp = 0.000000000000000E+000 + T = 224.658556792392 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5965 -225.58305663 + -0.6067 -225.57619135 + -0.6138 -225.59952661 + -0.6177 -225.65379838 + -0.6262 -225.76312278 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.205318 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.527337 s ] [ CPU TIME: 771.520007 s ] <<<<< .. + +* Energy of state 1 -224.9112710735734 +* S^2 of state 1 0.4801798471140986E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 67 +* Number of unique alpha determinants 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.583166 s ] [ CPU TIME: 775.397469 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.583539 s ] [ CPU TIME: 775.424218 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9112710735734 + +.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.588450 s ] [ CPU TIME: 775.771810 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.588817 s ] [ CPU TIME: 775.798110 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 155 -225.6481073784 0.00 2.2713775056 0.2829717379 0.9218 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.531875 s ] [ CPU TIME: 838.730313 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.532268 s ] [ CPU TIME: 838.757415 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1167492303329912 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.91127107 +# PT2 -0.73683630 0.00000000 +# rPT2 -0.57431998 0.00000000 +# +# E+PT2 -225.64810738 0.00000000 +# E+rPT2 -225.48559106 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 4.801798471140986E-003 + E = -224.911271073573 + Variance = 2.27137750561114 + PT norm = 0.531950879187600 + PT2 = -0.736836304842853 + rPT2 = -0.574319981566421 + E+PT2 = -225.648107378416 +/- 0.000000000000000E+000 + E+rPT2 = -225.485591055140 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.593184845876 + Vee = 239.502895421162 + Vecp = 0.000000000000000E+000 + T = 224.674668630077 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5857 -225.61299924 + -0.5965 -225.59876207 + -0.6067 -225.58902502 + -0.6138 -225.60022999 + -0.6177 -225.63519244 + -0.6262 -225.71104711 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.209885 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.636971 s ] [ CPU TIME: 846.158708 s ] <<<<< .. + +* Energy of state 1 -224.9295205665536 +* S^2 of state 1 0.1448774443239312E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 124 +* Number of unique alpha determinants 124 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.693926 s ] [ CPU TIME: 850.043457 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.694317 s ] [ CPU TIME: 850.071189 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9295205665536 + +.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.698913 s ] [ CPU TIME: 850.396155 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.699299 s ] [ CPU TIME: 850.423708 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 151 -225.6369792880 0.416E-02 2.2331818032 0.2647183926 1.0543 + 313 -225.6373309920 0.00 2.2263934427 0.2652417521 1.6560 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.375898 s ] [ CPU TIME: 964.955222 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.376311 s ] [ CPU TIME: 964.982227 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1440715523060820 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92952057 +# PT2 -0.70781043 0.00000000 +# rPT2 -0.55942702 0.00000000 +# +# E+PT2 -225.63733099 0.00000000 +# E+rPT2 -225.48894759 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.448774443239312E-002 + E = -224.929520566554 + Variance = 2.22639344272588 + PT norm = 0.515016263894792 + PT2 = -0.707810425441260 + rPT2 = -0.559427021974105 + E+PT2 = -225.637330991995 +/- 0.000000000000000E+000 + E+rPT2 = -225.488947588528 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.571308612588 + Vee = 239.458754016687 + Vecp = 0.000000000000000E+000 + T = 224.678684308283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5743 -225.61502968 + -0.5857 -225.61420885 + -0.5965 -225.60654759 + -0.6067 -225.59865945 + -0.6138 -225.60371656 + -0.6177 -225.62623965 + -0.6262 -225.67856170 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.583493 s ] [ CPU TIME: 979.631563 s ] <<<<< .. + +* Energy of state 1 -224.9545586724030 +* S^2 of state 1 0.2353777493539711E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 205 +* Number of unique alpha determinants 204 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.647659 s ] [ CPU TIME: 983.828613 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.648042 s ] [ CPU TIME: 983.855742 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9545586724030 + +.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.653095 s ] [ CPU TIME: 984.218778 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.653461 s ] [ CPU TIME: 984.245363 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.4814500724 0.165 2.0973304740 0.1743396921 1.0734 + 428 -225.6209827695 0.321E-02 2.1601039119 0.2409912444 2.0763 + 630 -225.6238988868 0.00 2.1641740417 0.2424314635 2.8367 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.508620 s ] [ CPU TIME: 1180.210357 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.508999 s ] [ CPU TIME: 1180.236232 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1811755923470195 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.95455867 +# PT2 -0.66934021 0.00000000 +# rPT2 -0.53873411 0.00000000 +# +# E+PT2 -225.62389889 0.00000000 +# E+rPT2 -225.49329279 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.353777493539711E-002 + E = -224.954558672403 + Variance = 2.16417404170490 + PT norm = 0.492373296866571 + PT2 = -0.669340214372337 + rPT2 = -0.538734114559855 + E+PT2 = -225.623898886775 +/- 0.000000000000000E+000 + E+rPT2 = -225.493292786963 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.651878088675 + Vee = 239.472579613070 + Vecp = 0.000000000000000E+000 + T = 224.720390082138 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5594 -225.60641883 + -0.5743 -225.60970875 + -0.5857 -225.61081524 + -0.5965 -225.60760394 + -0.6067 -225.60282461 + -0.6138 -225.60526404 + -0.6177 -225.61960824 + =========== =================== + +* Number of unique alpha determinants 363 +* Number of unique beta determinants 364 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.558552 s ] [ CPU TIME: 1183.664061 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.559606 s ] [ CPU TIME: 1183.738888 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.560898 s ] [ CPU TIME: 1183.830291 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.561662 s ] [ CPU TIME: 1183.884332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.562013 s ] [ CPU TIME: 1183.908949 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2897430211305618E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -224.9546863023 0.023543 0.173E-01 + 2 -224.9871125099 0.029801 0.113E-02 + 3 -224.9873940669 0.029236 0.392E-04 + 4 -224.9874205682 0.029703 0.607E-06 + 5 -224.9874211960 0.029723 0.143E-07 + 6 -224.9874212136 0.029723 0.402E-09 + 7 -224.9874212141 0.029723 0.749E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.650937 s ] [ CPU TIME: 1190.228816 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.651329 s ] [ CPU TIME: 1190.256919 s ] <<<<< .. + +* Energy of state 1 -224.9874212141233 +* S^2 of state 1 0.2972263793388948E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.726768 s ] [ CPU TIME: 1194.782608 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.727152 s ] [ CPU TIME: 1194.810373 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9874212141233 + +.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.738692 s ] [ CPU TIME: 1195.635761 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.739072 s ] [ CPU TIME: 1195.663123 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824638843536377E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.6086073870 0.349E-03 2.0788500844 0.2154988183 1.7356 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.877963 s ] [ CPU TIME: 1341.308150 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.878341 s ] [ CPU TIME: 1341.330691 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2292457053127466 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.98742121 +# PT2 -0.62147274 0.00012873 +# rPT2 -0.51126090 0.00010590 +# +# E+PT2 -225.60889396 0.00012873 +# E+rPT2 -225.49868212 0.00010590 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.972263793388948E-002 + E = -224.987421214123 + Variance = 2.07987462041027 + PT norm = 0.464293755518855 + PT2 = -0.621472744781646 + rPT2 = -0.511260901314285 + E+PT2 = -225.608893958905 +/- 1.287309004385350E-004 + E+rPT2 = -225.498682115438 +/- 1.059017901232803E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.644956931531 + Vee = 239.413769236280 + Vecp = 0.000000000000000E+000 + T = 224.739416760064 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5387 -225.59897446 + -0.5594 -225.60189458 + -0.5743 -225.60464556 + -0.5857 -225.60623870 + -0.5965 -225.60526975 + -0.6067 -225.60284352 + -0.6138 -225.60433737 + =========== =================== + +* Number of unique alpha determinants 642 +* Number of unique beta determinants 642 + +.. >>>>> [ RES MEM : 1.225201 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.934442 s ] [ CPU TIME: 1344.956735 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5416225641965866E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -224.9874626408 0.029709 0.207E-01 + 2 -225.0290144274 0.035706 0.160E-02 + 3 -225.0294627852 0.034821 0.447E-04 + 4 -225.0295053988 0.035350 0.109E-05 + 5 -225.0295066315 0.035370 0.375E-07 + 6 -225.0295066789 0.035370 0.827E-09 + 7 -225.0295066800 0.035370 0.175E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.973746 s ] [ CPU TIME: 1347.723564 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.974158 s ] [ CPU TIME: 1347.753026 s ] <<<<< .. + +* Energy of state 1 -225.0295066799959 +* S^2 of state 1 0.3536978771397637E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.083679 s ] [ CPU TIME: 1353.669477 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.084067 s ] [ CPU TIME: 1353.697520 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0295066799959 + +.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.094519 s ] [ CPU TIME: 1354.445550 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.094890 s ] [ CPU TIME: 1354.472496 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3210977911949157E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5927941315 0.764E-03 1.9700788351 0.1849352425 3.1293 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.628152 s ] [ CPU TIME: 1598.585314 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.628530 s ] [ CPU TIME: 1598.611198 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2898071040663510 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.02950668 +# PT2 -0.56376856 0.00021314 +# rPT2 -0.47577828 0.00017987 +# +# E+PT2 -225.59327524 0.00021314 +# E+rPT2 -225.50528496 0.00017987 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.536978771397637E-002 + E = -225.029506679996 + Variance = 1.97455438782545 + PT norm = 0.430046124765216 + PT2 = -0.563768559954511 + rPT2 = -0.475778281798775 + E+PT2 = -225.593275239950 +/- 2.131391014977041E-004 + E+rPT2 = -225.505284961795 +/- 1.798733783645095E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.671943889183 + Vee = 239.359754230124 + Vecp = 0.000000000000000E+000 + T = 224.778333258000 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5113 -225.59382101 + -0.5387 -225.59585950 + -0.5594 -225.59810012 + -0.5743 -225.60028332 + -0.5857 -225.60182514 + -0.5965 -225.60184420 + -0.6067 -225.60079806 + =========== =================== + +* Number of unique alpha determinants 1074 +* Number of unique beta determinants 1074 + +.. >>>>> [ RES MEM : 1.246292 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.687458 s ] [ CPU TIME: 1602.631606 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1008750125765800E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0295229319 0.035390 0.219E-01 + 2 -225.0796956010 0.037381 0.147E-02 + 3 -225.0801943007 0.036128 0.392E-04 + 4 -225.0802382584 0.036447 0.606E-06 + 5 -225.0802390989 0.036456 0.190E-07 + 6 -225.0802391231 0.036454 0.546E-09 + 7 -225.0802391238 0.036454 0.175E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.252171 GB ] [ VIRT MEM : 7.872982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.761844 s ] [ CPU TIME: 1607.955803 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.250977 GB ] [ VIRT MEM : 7.870682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.762429 s ] [ CPU TIME: 1607.998222 s ] <<<<< .. + +* Energy of state 1 -225.0802391237857 +* S^2 of state 1 0.3645387111518927E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.934684 s ] [ CPU TIME: 1616.405323 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.935088 s ] [ CPU TIME: 1616.434425 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0802391237857 + +.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.944407 s ] [ CPU TIME: 1617.101988 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.944789 s ] [ CPU TIME: 1617.129860 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983611345291138E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5808982692 0.155E-02 1.8456474326 0.1548293650 5.7957 + 19 -225.5810110735 0.169E-03 1.8463360190 0.1548423830 6.9974 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.424985 s ] [ CPU TIME: 2140.494476 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.425376 s ] [ CPU TIME: 2140.523091 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3608823713633518 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.08023912 +# PT2 -0.50082929 0.00012621 +# rPT2 -0.43368332 0.00010929 +# +# E+PT2 -225.58106841 0.00012621 +# E+rPT2 -225.51392244 0.00010929 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.645387111518927E-002 + E = -225.080239123786 + Variance = 1.84720938965504 + PT norm = 0.393480862801482 + PT2 = -0.500829288182231 + rPT2 = -0.433683318840410 + E+PT2 = -225.581068411968 +/- 1.262072840208555E-004 + E+rPT2 = -225.513922442626 +/- 1.092867272092990E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.683950316761 + Vee = 239.284194293993 + Vecp = 0.000000000000000E+000 + T = 224.815167177919 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4758 -225.60291008 + -0.5113 -225.59912539 + -0.5387 -225.59859109 + -0.5594 -225.59922302 + -0.5743 -225.60029278 + -0.5857 -225.60120395 + -0.5965 -225.60127840 + =========== =================== + +* Number of unique alpha determinants 1768 +* Number of unique beta determinants 1769 + +.. >>>>> [ RES MEM : 1.307781 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.569461 s ] [ CPU TIME: 2150.670087 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1893080025911331E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0802456053 0.036456 0.232E-01 + 2 -225.1384957054 0.039252 0.145E-02 + 3 -225.1390814880 0.037906 0.427E-04 + 4 -225.1391330313 0.038163 0.825E-06 + 5 -225.1391343793 0.038173 0.328E-07 + 6 -225.1391344334 0.038170 0.108E-08 + 7 -225.1391344351 0.038171 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.318157 GB ] [ VIRT MEM : 7.939156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.715121 s ] [ CPU TIME: 2161.124536 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.315807 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.715888 s ] [ CPU TIME: 2161.180107 s ] <<<<< .. + +* Energy of state 1 -225.1391344350911 +* S^2 of state 1 0.3817127766922874E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.108051 s ] [ CPU TIME: 2181.202053 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.108455 s ] [ CPU TIME: 2181.231065 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 95 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.1391344350911 + +.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.119021 s ] [ CPU TIME: 2181.977982 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.119418 s ] [ CPU TIME: 2182.006821 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 95 +* pt2_n_tasks_max 2 +* Number of tasks 10667 +* Number of fragmented tasks 427 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153251409530640 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5716445611 0.309E-02 1.6932668071 0.1251010662 5.5187 + 7 -225.5726855356 0.898E-03 1.6985001353 0.1252708795 6.7314 + 9 -225.5724323953 0.507E-03 1.6974142302 0.1252154866 7.7374 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.790030 s ] [ CPU TIME: 2794.416257 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.790444 s ] [ CPU TIME: 2794.446541 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 95 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4411172643340290 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.13913444 +# PT2 -0.43306354 0.00037219 +# rPT2 -0.38487753 0.00033078 +# +# E+PT2 -225.57219798 0.00037219 +# E+rPT2 -225.52401197 0.00033078 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.817127766922874E-002 + E = -225.139134435091 + Variance = 1.69575563009074 + PT norm = 0.353833709860418 + PT2 = -0.433063540784933 + rPT2 = -0.384877530480002 + E+PT2 = -225.572197975876 +/- 3.721941003048652E-004 + E+rPT2 = -225.524011965571 +/- 3.307808963204839E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.704181642347 + Vee = 239.200825829702 + Vecp = 0.000000000000000E+000 + T = 224.859871656491 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4337 -225.60357693 + -0.4758 -225.60329939 + -0.5113 -225.60129689 + -0.5387 -225.60052619 + -0.5594 -225.60057806 + -0.5743 -225.60106041 + -0.5857 -225.60155492 + =========== =================== + +* Number of unique alpha determinants 2996 +* Number of unique beta determinants 2995 + +.. >>>>> [ RES MEM : 1.458652 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.892823 s ] [ CPU TIME: 2801.649629 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3613587096333504E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1391440690 0.038185 0.237E-01 + 2 -225.2044218072 0.038870 0.144E-02 + 3 -225.2050995004 0.037540 0.448E-04 + 4 -225.2051609234 0.037743 0.686E-06 + 5 -225.2051622324 0.037744 0.208E-07 + 6 -225.2051622691 0.037739 0.638E-09 + 7 -225.2051622702 0.037739 0.206E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.479927 GB ] [ VIRT MEM : 8.082424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.256464 s ] [ CPU TIME: 2827.735765 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 8.068554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.257889 s ] [ CPU TIME: 2827.838678 s ] <<<<< .. + +* Energy of state 1 -225.2051622701586 +* S^2 of state 1 0.3773942216082476E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.675982 s ] [ CPU TIME: 2845.948148 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.676421 s ] [ CPU TIME: 2845.980322 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.2051622701586 + +.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.688224 s ] [ CPU TIME: 2846.827257 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.688644 s ] [ CPU TIME: 2846.857750 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21748 +* Number of fragmented tasks 634 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5671025444 0.392E-03 1.5189493192 0.0968418683 7.4871 + 6 -225.5681344871 0.116E-02 1.5232617259 0.0971546247 8.9065 + 9 -225.5672538536 0.100E-02 1.5183923864 0.0969854940 10.5254 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.557494 s ] [ CPU TIME: 3619.420423 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.557917 s ] [ CPU TIME: 3619.451344 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5284614001362293 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.20516227 +# PT2 -0.36195880 0.00090301 +# rPT2 -0.32997224 0.00082321 +# +# E+PT2 -225.56712107 0.00090301 +# E+rPT2 -225.53513451 0.00082321 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.773942216082476E-002 + E = -225.205162270159 + Variance = 1.51844469262310 + PT norm = 0.311347234539077 + PT2 = -0.361958795990863 + rPT2 = -0.329972243477481 + E+PT2 = -225.567121066149 +/- 9.030067759687425E-004 + E+rPT2 = -225.535134513636 +/- 8.232074342221403E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.700047997804 + Vee = 239.095882732013 + Vecp = 0.000000000000000E+000 + T = 224.894653274569 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3849 -225.60197930 + -0.4337 -225.60264412 + -0.4758 -225.60278788 + -0.5113 -225.60179904 + -0.5387 -225.60125919 + -0.5594 -225.60119581 + -0.5743 -225.60144005 + =========== =================== + +* Number of unique alpha determinants 5346 +* Number of unique beta determinants 5347 + +.. >>>>> [ RES MEM : 1.743450 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.779889 s ] [ CPU TIME: 3635.204473 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7024173438549042E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2051657847 0.037739 0.226E-01 + 2 -225.2747336937 0.034765 0.122E-02 + 3 -225.2754116496 0.033573 0.447E-04 + 4 -225.2754771446 0.033683 0.889E-06 + 5 -225.2754789105 0.033669 0.482E-07 + 6 -225.2754789899 0.033662 0.157E-08 + 7 -225.2754789927 0.033662 0.546E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.776955 GB ] [ VIRT MEM : 8.355312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.942221 s ] [ CPU TIME: 3718.681876 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.762291 GB ] [ VIRT MEM : 8.327473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.944583 s ] [ CPU TIME: 3718.851994 s ] <<<<< .. + +* Energy of state 1 -225.2754789927349 +* S^2 of state 1 0.3366213091306445E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.758283 s ] [ CPU TIME: 3756.492766 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.758757 s ] [ CPU TIME: 3756.527357 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.2754789927349 + +.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.772398 s ] [ CPU TIME: 3757.506384 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.772864 s ] [ CPU TIME: 3757.540110 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 57213 +* Number of fragmented tasks 13496 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462657451630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5651020197 0.195E-02 1.3084366939 0.0715673041 9.1842 + 7 -225.5653679310 0.846E-03 1.3101623004 0.0715815064 12.4117 + 8 -225.5660423590 0.892E-03 1.3122696766 0.0717769132 13.5849 + 13 -225.5666873364 0.644E-03 1.3157252662 0.0718921781 15.5409 + 14 -225.5666886341 0.595E-03 1.3160911075 0.0718835361 19.6131 + 15 -225.5665685886 0.567E-03 1.3156990955 0.0718554679 21.2520 + 19 -225.5667017759 0.602E-03 1.3160668756 0.0718934998 22.2858 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.200608 s ] [ CPU TIME: 5421.018712 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.201088 s ] [ CPU TIME: 5421.052702 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6184267413988522 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.27547899 +# PT2 -0.29106823 0.00043726 +# rPT2 -0.27155826 0.00040796 +# +# E+PT2 -225.56654722 0.00043726 +# E+rPT2 -225.54703726 0.00040796 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.366213091306445E-002 + E = -225.275478992735 + Variance = 1.31554044414047 + PT norm = 0.268038217440510 + PT2 = -0.291068226976391 + rPT2 = -0.271558263139707 + E+PT2 = -225.566547219711 +/- 4.372647072790682E-004 + E+rPT2 = -225.547037255875 +/- 4.079553638488604E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.727254299886 + Vee = 239.003090873518 + Vecp = 0.000000000000000E+000 + T = 224.944334712570 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3300 -225.60237141 + -0.3849 -225.60220586 + -0.4337 -225.60247178 + -0.4758 -225.60259142 + -0.5113 -225.60203779 + -0.5387 -225.60166929 + -0.5594 -225.60158557 + =========== =================== + +* Number of unique alpha determinants 10003 +* Number of unique beta determinants 10000 + +.. >>>>> [ RES MEM : 2.054420 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.782308 s ] [ CPU TIME: 5462.594174 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1383175700902939 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2754813530 0.033664 0.202E-01 + 2 -225.3448863654 0.026654 0.101E-02 + 3 -225.3455382254 0.025710 0.447E-04 + 4 -225.3456070385 0.025725 0.101E-05 + 5 -225.3456090727 0.025707 0.621E-07 + 6 -225.3456091781 0.025701 0.219E-08 + 7 -225.3456091823 0.025701 0.869E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.118969 GB ] [ VIRT MEM : 8.648731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.412188 s ] [ CPU TIME: 5723.293747 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.089664 GB ] [ VIRT MEM : 8.593060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.416366 s ] [ CPU TIME: 5723.594404 s ] <<<<< .. + +* Energy of state 1 -225.3456091823058 +* S^2 of state 1 0.2570056796130103E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.606467 s ] [ CPU TIME: 5770.119931 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.607048 s ] [ CPU TIME: 5770.161913 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.3456091823058 + +.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.634293 s ] [ CPU TIME: 5772.118122 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.634822 s ] [ CPU TIME: 5772.157090 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 134824 +* Number of fragmented tasks 22609 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075667858124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5700340258 0.288E-02 1.1067353599 0.0505132695 10.5780 + 4 -225.5712139670 0.232E-02 1.1105945356 0.0508665469 14.3599 + 6 -225.5706721628 0.132E-02 1.1044735901 0.0508562728 16.3157 + 7 -225.5706146084 0.110E-02 1.1062875849 0.0507780698 18.7497 + 9 -225.5707483095 0.936E-03 1.1072171465 0.0508127135 23.3258 + 13 -225.5705079675 0.619E-03 1.1063243806 0.0507307550 26.7657 + 15 -225.5703224759 0.549E-03 1.1046662060 0.0507068769 29.5808 + 19 -225.5700898727 0.511E-03 1.1040753517 0.0506248040 33.2727 + 20 -225.5700277793 0.488E-03 1.1038770565 0.0506002985 35.6957 + 22 -225.5699961291 0.443E-03 1.1046977778 0.0505474553 37.3876 + 24 -225.5700690778 0.408E-03 1.1050272225 0.0505659899 41.6108 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.720792 s ] [ CPU TIME: 8752.763129 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.721377 s ] [ CPU TIME: 8752.804310 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7047551024185653 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.34560918 +# PT2 -0.22457410 0.00038491 +# rPT2 -0.21376140 0.00036638 +# +# E+PT2 -225.57018328 0.00038491 +# E+rPT2 -225.55937058 0.00036638 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.570056796130103E-002 + E = -225.345609182306 + Variance = 1.10585483703696 + PT norm = 0.224906668194452 + PT2 = -0.224574095141330 + rPT2 = -0.213761400224761 + E+PT2 = -225.570183277447 +/- 3.849089544224270E-004 + E+rPT2 = -225.559370582531 +/- 3.663765271083767E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.781176212832 + Vee = 238.924081917958 + Vecp = 0.000000000000000E+000 + T = 225.007135391505 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2716 -225.60498533 + -0.3300 -225.60385554 + -0.3849 -225.60330617 + -0.4337 -225.60320048 + -0.4758 -225.60314214 + -0.5113 -225.60271358 + -0.5387 -225.60239817 + =========== =================== + +* Number of unique beta determinants 20077 +* Number of unique alpha determinants 20076 + +.. >>>>> [ RES MEM : 2.774605 GB ] [ VIRT MEM : 9.195473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.916101 s ] [ CPU TIME: 8910.134960 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2767203077673912 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.3456121686 0.025699 0.161E-01 + 2 -225.4067708401 0.015460 0.661E-03 + 3 -225.4072844342 0.014898 0.413E-04 + 4 -225.4073463084 0.014857 0.101E-05 + 5 -225.4073482795 0.014837 0.647E-07 + 6 -225.4073483924 0.014830 0.227E-08 + 7 -225.4073483974 0.014830 0.971E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.912518 GB ] [ VIRT MEM : 9.389816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.712792 s ] [ CPU TIME: 9969.682363 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.854118 GB ] [ VIRT MEM : 9.278969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.720813 s ] [ CPU TIME: 9970.259638 s ] <<<<< .. + +* Energy of state 1 -225.4073483973960 +* S^2 of state 1 0.1482982083176544E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.911642 s ] [ CPU TIME: 10033.182845 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.912443 s ] [ CPU TIME: 10033.240597 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4073483973960 + +.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.964966 s ] [ CPU TIME: 10037.012253 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.965721 s ] [ CPU TIME: 10037.066872 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 289515 +* Number of fragmented tasks 34772 +* Number of threads for PT2 72 +* Memory (Gb) 1.779430168867111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5727487955 0.192E-02 0.8866478208 0.0339922390 22.0696 + 5 -225.5745128466 0.173E-02 0.8970379502 0.0343315561 31.0999 + 6 -225.5750872638 0.152E-02 0.9005109873 0.0344176406 32.6462 + 9 -225.5753724334 0.106E-02 0.9041367404 0.0344365459 37.0015 + 10 -225.5760609716 0.125E-02 0.9104342897 0.0345075407 38.5689 + 11 -225.5764799873 0.120E-02 0.9124536915 0.0345909352 41.7773 + 12 -225.5766533112 0.111E-02 0.9134338692 0.0346185336 43.3480 + 13 -225.5765842409 0.102E-02 0.9124467008 0.0346185670 44.6087 + 14 -225.5763921713 0.999E-03 0.9107479601 0.0345961461 47.4052 + 15 -225.5764461503 0.930E-03 0.9110176647 0.0346036463 51.5792 + 17 -225.5763302361 0.823E-03 0.9102287074 0.0345921760 55.1366 + 18 -225.5764365987 0.782E-03 0.9120207057 0.0345926577 56.8853 + 19 -225.5760950644 0.817E-03 0.9097702210 0.0345307339 58.6364 + 20 -225.5760200437 0.778E-03 0.9088522329 0.0345312392 62.4733 + 22 -225.5759787857 0.694E-03 0.9088765644 0.0345057669 63.7747 + 23 -225.5756757446 0.730E-03 0.9068521343 0.0344516510 65.4423 + 24 -225.5757917594 0.709E-03 0.9078259976 0.0344622424 69.4729 + 26 -225.5758790542 0.660E-03 0.9078977075 0.0344853272 70.9384 + 27 -225.5760839051 0.667E-03 0.9080614171 0.0345539717 78.0932 + 29 -225.5760873761 0.622E-03 0.9076151968 0.0345804858 80.5403 + 30 -225.5761314167 0.603E-03 0.9080974107 0.0345836442 83.0158 + 31 -225.5761538195 0.572E-03 0.9082188858 0.0345881232 86.0473 + 32 -225.5761920397 0.555E-03 0.9087333039 0.0345880627 92.9973 + 36 -225.5760127417 0.511E-03 0.9070808153 0.0345748668 97.3453 + 37 -225.5760346054 0.497E-03 0.9073811505 0.0345730883 98.5023 + 38 -225.5760009938 0.485E-03 0.9074779012 0.0345587383 99.7653 + 39 -225.5763424656 0.482E-03 0.9088489622 0.0346463788 104.0929 + 41 -225.5763084843 0.466E-03 0.9085599876 0.0346391820 106.8482 + 42 -225.5761742092 0.475E-03 0.9076809818 0.0346178827 108.8742 + 43 -225.5760644600 0.476E-03 0.9072085509 0.0345947789 115.1202 + 47 -225.5757950798 0.476E-03 0.9052797773 0.0345532480 117.2933 + 48 -225.5757724924 0.441E-03 0.9046698955 0.0345679486 125.3824 + 52 -225.5757049448 0.431E-03 0.9037843280 0.0345645234 127.7962 + 54 -225.5757036978 0.421E-03 0.9038085671 0.0345594814 130.2682 + 55 -225.5757427901 0.415E-03 0.9042833180 0.0345605657 132.6332 + 58 -225.5757138987 0.412E-03 0.9043894671 0.0345467805 137.6924 + 61 -225.5757780318 0.371E-03 0.9046474939 0.0345707207 138.8342 + 62 -225.5757235790 0.369E-03 0.9040978070 0.0345680645 140.9743 + 63 -225.5757679293 0.366E-03 0.9040468314 0.0345857665 145.4080 + 67 -225.5757310018 0.366E-03 0.9041522490 0.0345706541 149.2653 + 69 -225.5758375007 0.363E-03 0.9046725706 0.0345935005 150.7492 + 71 -225.5757444880 0.360E-03 0.9040689573 0.0345791696 154.1454 + 73 -225.5757349031 0.331E-03 0.9042664002 0.0345671660 156.3153 + 74 -225.5757224387 0.327E-03 0.9041160262 0.0345671086 158.1273 + 75 -225.5756747419 0.326E-03 0.9037081355 0.0345626977 160.4262 + 77 -225.5757706268 0.333E-03 0.9042590566 0.0345785362 164.4596 + 78 -225.5758562316 0.340E-03 0.9046348042 0.0345976204 170.5951 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.337673 s ] [ CPU TIME: 22260.781473 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.338458 s ] [ CPU TIME: 22260.837337 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7783370878063285 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40734840 +# PT2 -0.16853481 0.00033648 +# rPT2 -0.16289773 0.00032523 +# +# E+PT2 -225.57588321 0.00033648 +# E+rPT2 -225.57024612 0.00032523 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.482982083176544E-002 + E = -225.407348397396 + Variance = 0.904682615385127 + PT norm = 0.186024325644431 + PT2 = -0.168534810506217 + rPT2 = -0.162897726576881 + E+PT2 = -225.575883207902 +/- 3.364815041858252E-004 + E+rPT2 = -225.570246123973 +/- 3.252270074200391E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.845735026417 + Vee = 238.870574417462 + Vecp = 0.000000000000000E+000 + T = 225.063462490495 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2138 -225.60507650 + -0.2716 -225.60503472 + -0.3300 -225.60440805 + -0.3849 -225.60394705 + -0.4337 -225.60376123 + -0.4758 -225.60364169 + -0.5113 -225.60329484 + =========== =================== + +* Number of unique beta determinants 43248 +* Number of unique alpha determinants 43240 + +.. >>>>> [ RES MEM : 3.224926 GB ] [ VIRT MEM : 9.446968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.800845 s ] [ CPU TIME: 22867.873408 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5624561943113804 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4073485907 0.014830 0.101E-01 + 2 -225.4490730981 0.004763 0.279E-03 + 3 -225.4493794856 0.004555 0.342E-04 + 4 -225.4494185452 0.004528 0.107E-05 + 5 -225.4494205100 0.004521 0.792E-07 + 6 -225.4494206557 0.004518 0.241E-08 + 7 -225.4494206615 0.004518 0.103E-09 + 8 -225.4494206617 0.004518 0.456E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.506901 GB ] [ VIRT MEM : 9.892799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.639167 s ] [ CPU TIME: 27542.637863 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.228634 GB ] [ VIRT MEM : 9.525112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.705751 s ] [ CPU TIME: 27547.420603 s ] <<<<< .. + +* Energy of state 1 -225.4494206617310 +* S^2 of state 1 0.4517587765956902E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.826591 s ] [ CPU TIME: 27637.533799 s ] <<<<< .. + +* Number of generators 327676 + +.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.827736 s ] [ CPU TIME: 27637.615208 s ] <<<<< .. + +* Number of selectors 327676 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4494206617310 + +.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.939117 s ] [ CPU TIME: 27645.612677 s ] <<<<< .. + +* Number of generators 327676 + +.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.940225 s ] [ CPU TIME: 27645.692855 s ] <<<<< .. + +* Number of selectors 327676 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 568568 +* Number of fragmented tasks 46636 +* Number of threads for PT2 72 +* Memory (Gb) 3.554475264698267 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5776748909 0.121E-02 0.7363199786 0.0243825707 47.8274 + 4 -225.5773275104 0.833E-03 0.7297231104 0.0244380136 53.1175 + 6 -225.5798869982 0.190E-02 0.7485015577 0.0248309090 85.1874 + 12 -225.5795812596 0.113E-02 0.7490421431 0.0247182926 92.4639 + 13 -225.5793985925 0.105E-02 0.7480917448 0.0246870180 100.2461 + 15 -225.5801172082 0.123E-02 0.7524717294 0.0248115178 115.7487 + 18 -225.5802682184 0.115E-02 0.7538264618 0.0248143592 117.2095 + 19 -225.5803497021 0.109E-02 0.7547113864 0.0248105573 123.0514 + 20 -225.5802215553 0.104E-02 0.7536691091 0.0247934695 137.7637 + 24 -225.5799111596 0.885E-03 0.7513126626 0.0247380027 142.9654 + 25 -225.5799438514 0.849E-03 0.7516461890 0.0247432147 150.0022 + 26 -225.5799008834 0.816E-03 0.7514711902 0.0247346842 153.7024 + 27 -225.5797422274 0.739E-03 0.7503649460 0.0247127543 156.0744 + 28 -225.5798413869 0.719E-03 0.7513158080 0.0247177751 161.6494 + 29 -225.5801098107 0.745E-03 0.7534244499 0.0247524367 178.8516 + 32 -225.5798457732 0.728E-03 0.7523354929 0.0246954240 182.7524 + 33 -225.5797520178 0.711E-03 0.7518274335 0.0246752358 185.4294 + 34 -225.5797607518 0.690E-03 0.7516543793 0.0246871963 191.6574 + 35 -225.5796616234 0.677E-03 0.7509343624 0.0246753343 197.1364 + 37 -225.5797229223 0.623E-03 0.7511191304 0.0246903915 198.9134 + 38 -225.5796817263 0.608E-03 0.7506242013 0.0246896839 204.1566 + 39 -225.5797105482 0.593E-03 0.7506917506 0.0246955262 209.8699 + 40 -225.5796845456 0.578E-03 0.7504621270 0.0246920816 214.0382 + 41 -225.5795622894 0.577E-03 0.7492714217 0.0246851552 219.9514 + 42 -225.5795769345 0.563E-03 0.7495261770 0.0246842022 224.2434 + 43 -225.5795674749 0.550E-03 0.7497580256 0.0246743167 230.0805 + 45 -225.5795736025 0.525E-03 0.7497808926 0.0246733098 234.8438 + 46 -225.5794487462 0.529E-03 0.7491559404 0.0246504415 237.8236 + 47 -225.5794813629 0.518E-03 0.7495814828 0.0246468624 241.6764 + 48 -225.5796605680 0.473E-03 0.7507547879 0.0246781804 249.0333 + 51 -225.5798202783 0.456E-03 0.7516371441 0.0247071374 255.4245 + 52 -225.5798594157 0.449E-03 0.7520636280 0.0247093581 266.8554 + 56 -225.5797403370 0.434E-03 0.7509851820 0.0246970150 274.7560 + 58 -225.5796943575 0.424E-03 0.7504811763 0.0246925915 279.5234 + 60 -225.5796969934 0.416E-03 0.7503880214 0.0246954069 284.4564 + 62 -225.5797132588 0.403E-03 0.7506973759 0.0246933487 285.7224 + 63 -225.5797178903 0.396E-03 0.7507612051 0.0246910635 289.7314 + 64 -225.5797134311 0.390E-03 0.7508324323 0.0246859983 294.7223 + 67 -225.5797291148 0.373E-03 0.7509773051 0.0246905985 301.5294 + 69 -225.5797446037 0.363E-03 0.7511354102 0.0246896576 309.9115 + 71 -225.5798806203 0.326E-03 0.7520790734 0.0247108467 313.1727 + 73 -225.5798159224 0.320E-03 0.7513611637 0.0247072968 321.4604 + 74 -225.5798321969 0.317E-03 0.7515231522 0.0247098177 326.3854 + 77 -225.5799065701 0.311E-03 0.7521469185 0.0247184577 330.5017 + 78 -225.5800015669 0.321E-03 0.7528413806 0.0247322762 331.8450 + 80 -225.5799849447 0.316E-03 0.7528617287 0.0247261388 346.6364 + 82 -225.5799670728 0.308E-03 0.7528726217 0.0247192855 350.1825 + 83 -225.5799099699 0.310E-03 0.7523241278 0.0247144582 351.3394 + 84 -225.5799960539 0.310E-03 0.7526310253 0.0247380427 353.2274 + 85 -225.5800337969 0.308E-03 0.7528589746 0.0247443604 355.7187 + 86 -225.5800361079 0.305E-03 0.7528585942 0.0247460643 357.2794 + 87 -225.5800600405 0.302E-03 0.7530954793 0.0247469323 373.3473 + 92 -225.5801324386 0.290E-03 0.7536278922 0.0247539559 375.7094 + 93 -225.5801464803 0.287E-03 0.7536149357 0.0247587540 382.6492 + 96 -225.5801703263 0.283E-03 0.7537150601 0.0247641668 400.2444 + 100 -225.5803231907 0.290E-03 0.7548232517 0.0247902900 401.3334 + 103 -225.5803111676 0.279E-03 0.7546777083 0.0247919987 405.6990 + 104 -225.5802886298 0.277E-03 0.7546394931 0.0247862896 406.9284 + 105 -225.5803134750 0.276E-03 0.7547978119 0.0247907899 413.6432 + 106 -225.5803181077 0.273E-03 0.7546552457 0.0247963197 415.6753 + 108 -225.5802959991 0.268E-03 0.7545873860 0.0247906432 417.6904 + 109 -225.5802693936 0.267E-03 0.7545108504 0.0247837490 419.0916 + 111 -225.5802954516 0.264E-03 0.7546330601 0.0247890960 426.6725 + 112 -225.5803214256 0.262E-03 0.7548718595 0.0247914511 428.1216 + 113 -225.5802807130 0.263E-03 0.7545687603 0.0247858202 433.6176 + 115 -225.5802373821 0.261E-03 0.7540753267 0.0247842404 440.2253 + 116 -225.5802019046 0.261E-03 0.7537855091 0.0247797125 441.9534 + 118 -225.5802186499 0.257E-03 0.7539573909 0.0247825943 442.9554 + 120 -225.5802991289 0.264E-03 0.7546614878 0.0247926607 446.7294 + 122 -225.5802801671 0.260E-03 0.7546494028 0.0247865572 453.6709 + 123 -225.5803153879 0.261E-03 0.7547773041 0.0247948446 467.1116 + 124 -225.5803245762 0.259E-03 0.7547501251 0.0247979448 471.4185 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 868.928083 s ] [ CPU TIME: 61460.302967 s ] <<<<< .. + +* Number of generators 327676 + +.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 868.929205 s ] [ CPU TIME: 61460.383969 s ] <<<<< .. + +* Number of selectors 327676 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8277727917890004 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.44942066 +# PT2 -0.13093151 0.00025804 +# rPT2 -0.12776274 0.00025179 +# +# E+PT2 -225.58035218 0.00025804 +# E+rPT2 -225.57718340 0.00025179 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.517587765956902E-003 + E = -225.449420661731 + Variance = 0.754914783069583 + PT norm = 0.157486616381379 + PT2 = -0.130931514956075 + rPT2 = -0.127762739113310 + E+PT2 = -225.580352176687 +/- 2.580365909433527E-004 + E+rPT2 = -225.577183400844 +/- 2.517916458955145E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.912459837962 + Vee = 238.851161826647 + Vecp = 0.000000000000000E+000 + T = 225.107527628520 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1629 -225.60240969 + -0.2138 -225.60384038 + -0.2716 -225.60427890 + -0.3300 -225.60407631 + -0.3849 -225.60383007 + -0.4337 -225.60371787 + -0.4758 -225.60363738 + =========== =================== + +* Number of unique beta determinants 90746 +* Number of unique alpha determinants 90516 + +.. >>>>> [ RES MEM : 3.324730 GB ] [ VIRT MEM : 9.533058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 897.505946 s ] [ CPU TIME: 63510.612136 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.137342970818281 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4494207889 0.004518 0.347E-02 + 2 -225.4639947640 0.001137 0.290E-03 + 3 -225.4643385218 0.001115 0.289E-04 + 4 -225.4644273017 0.001182 0.894E-05 + 5 -225.4644411486 0.001195 0.504E-06 + 6 -225.4644420713 0.001194 0.435E-07 + 7 -225.4644421632 0.001192 0.267E-08 + 8 -225.4644421688 0.001192 0.208E-09 + 9 -225.4644421692 0.001192 0.118E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.875050 GB ] [ VIRT MEM : 10.220875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1147.160661 s ] [ CPU TIME: 81290.890910 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.289165 GB ] [ VIRT MEM : 9.486977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1147.267144 s ] [ CPU TIME: 81298.280809 s ] <<<<< .. + +* Energy of state 1 -225.4644421691949 +* S^2 of state 1 0.1191698430059806E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1155.473312 s ] [ CPU TIME: 81447.532628 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1155.475178 s ] [ CPU TIME: 81447.666993 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.4644421691949 + +.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1155.762307 s ] [ CPU TIME: 81468.288834 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1155.764141 s ] [ CPU TIME: 81468.420777 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1136094 +* Number of fragmented tasks 51832 +* Number of threads for PT2 72 +* Memory (Gb) 7.104602449089288 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5782945502 0.128E-02 0.6892751768 0.0204598369 101.6542 + 4 -225.5809559764 0.309E-02 0.7010023308 0.0210889733 111.3739 + 5 -225.5806406210 0.236E-02 0.6981657105 0.0210580804 135.2749 + 6 -225.5824213859 0.267E-02 0.7061258999 0.0214394272 152.7799 + 7 -225.5837899585 0.265E-02 0.7147575119 0.0216572788 154.9698 + 8 -225.5835531803 0.221E-02 0.7118350559 0.0216338138 167.1441 + 9 -225.5844593628 0.215E-02 0.7172529566 0.0217917556 182.3069 + 11 -225.5843969043 0.176E-02 0.7158865028 0.0218048712 191.4589 + 12 -225.5843232741 0.163E-02 0.7165462609 0.0217589095 213.5459 + 13 -225.5838704844 0.156E-02 0.7135393311 0.0216831778 214.7009 + 14 -225.5839212972 0.145E-02 0.7138412198 0.0216880677 239.8029 + 15 -225.5839698965 0.134E-02 0.7137618197 0.0217076311 254.7060 + 18 -225.5840680258 0.115E-02 0.7134057782 0.0217442579 275.8515 + 20 -225.5835842333 0.106E-02 0.7098087231 0.0216789033 278.9249 + 21 -225.5837452895 0.102E-02 0.7106801951 0.0217088578 289.2819 + 22 -225.5834723977 0.101E-02 0.7096183803 0.0216543894 311.7225 + 23 -225.5832227310 0.994E-03 0.7077103574 0.0216168498 312.8696 + 24 -225.5833404198 0.959E-03 0.7088877550 0.0216241973 323.3009 + 25 -225.5831905819 0.932E-03 0.7082684262 0.0215858976 329.9480 + 27 -225.5829722588 0.887E-03 0.7069268253 0.0215429045 342.7758 + 28 -225.5828392372 0.865E-03 0.7068311096 0.0215039996 367.4040 + 29 -225.5831489728 0.853E-03 0.7085653557 0.0215754039 375.4244 + 31 -225.5833276722 0.809E-03 0.7091619378 0.0216200589 395.0352 + 32 -225.5833658223 0.784E-03 0.7094689037 0.0216262964 432.0809 + 35 -225.5829944953 0.747E-03 0.7067980122 0.0215738209 446.3889 + 37 -225.5831354245 0.715E-03 0.7076379186 0.0215989100 459.2650 + 40 -225.5833202599 0.688E-03 0.7095378651 0.0216021701 479.8359 + 41 -225.5832744822 0.673E-03 0.7093372881 0.0215958019 496.9240 + 42 -225.5833144059 0.658E-03 0.7099193621 0.0215911647 511.9560 + 45 -225.5832387930 0.621E-03 0.7092438898 0.0215802514 519.3263 + 46 -225.5832533022 0.607E-03 0.7093156521 0.0215823678 524.2220 + 47 -225.5832777799 0.595E-03 0.7094207280 0.0215891774 538.3565 + 49 -225.5835253610 0.561E-03 0.7105581661 0.0216450463 553.3849 + 50 -225.5835151575 0.549E-03 0.7104545356 0.0216428157 561.5444 + 51 -225.5835071181 0.539E-03 0.7107108862 0.0216331976 568.1069 + 53 -225.5833522442 0.531E-03 0.7096981393 0.0216068926 572.4189 + 54 -225.5833144456 0.522E-03 0.7093479582 0.0216049650 599.7460 + 55 -225.5831849623 0.529E-03 0.7083873207 0.0215849639 608.6559 + 58 -225.5832510248 0.509E-03 0.7088518404 0.0215984554 628.5340 + 61 -225.5830514911 0.477E-03 0.7075699955 0.0215737625 632.7210 + 62 -225.5830901642 0.471E-03 0.7077839742 0.0215830627 645.4861 + 63 -225.5830898191 0.463E-03 0.7076616046 0.0215877103 651.8259 + 64 -225.5830026638 0.464E-03 0.7070474464 0.0215752447 670.2128 + 67 -225.5829994715 0.445E-03 0.7073969014 0.0215661392 672.9100 + 68 -225.5830301823 0.439E-03 0.7075952321 0.0215711145 731.6454 + 77 -225.5829440791 0.417E-03 0.7072544705 0.0215492732 743.1960 + 78 -225.5829207397 0.412E-03 0.7070005540 0.0215471391 751.3488 + 80 -225.5829435593 0.408E-03 0.7070944368 0.0215535727 754.2609 + 81 -225.5829097146 0.405E-03 0.7067050070 0.0215535641 769.7420 + 82 -225.5829656849 0.404E-03 0.7070122414 0.0215648072 778.0730 + 84 -225.5830227816 0.407E-03 0.7075997032 0.0215694324 782.3759 + 85 -225.5829886387 0.404E-03 0.7071948610 0.0215685860 796.0550 + 87 -225.5829991913 0.396E-03 0.7074390811 0.0215661091 822.9891 + 89 -225.5829540580 0.370E-03 0.7071569688 0.0215554718 824.9819 + 91 -225.5829282728 0.363E-03 0.7071146815 0.0215478429 836.3029 + 93 -225.5829826163 0.357E-03 0.7074405916 0.0215579057 852.3770 + 96 -225.5830134235 0.348E-03 0.7078033168 0.0215580477 859.6549 + 97 -225.5830085645 0.344E-03 0.7078045613 0.0215563243 870.4380 + 98 -225.5830226591 0.341E-03 0.7079184850 0.0215571905 879.0902 + 101 -225.5830206651 0.333E-03 0.7079352589 0.0215566174 888.4405 + 104 -225.5830052533 0.319E-03 0.7077862349 0.0215581987 912.0869 + 105 -225.5829837452 0.316E-03 0.7076270189 0.0215557446 922.2449 + 109 -225.5829846623 0.311E-03 0.7076736335 0.0215542589 929.1319 + 110 -225.5829692313 0.309E-03 0.7075381812 0.0215518179 940.8375 + 113 -225.5829670425 0.314E-03 0.7074340760 0.0215528800 954.8409 + 114 -225.5829986308 0.313E-03 0.7077679453 0.0215555703 960.0030 + 115 -225.5829697671 0.312E-03 0.7074163080 0.0215556061 973.7582 + 119 -225.5830807990 0.300E-03 0.7081468977 0.0215749235 998.8069 + 121 -225.5830367497 0.298E-03 0.7078654561 0.0215682647 1010.1280 + 123 -225.5830349537 0.293E-03 0.7078983063 0.0215663668 1021.5914 + 124 -225.5830350823 0.291E-03 0.7077990062 0.0215690453 1032.8516 + 128 -225.5830376935 0.283E-03 0.7076727350 0.0215724850 1056.0966 + 131 -225.5830865329 0.278E-03 0.7080675450 0.0215781676 1062.2639 + 133 -225.5831211627 0.265E-03 0.7080289985 0.0215912205 1064.4250 + 134 -225.5831291869 0.264E-03 0.7080129544 0.0215946008 1066.0839 + 135 -225.5831418907 0.262E-03 0.7082270907 0.0215933525 1081.6519 + 136 -225.5831359085 0.260E-03 0.7081678440 0.0215922904 1083.1681 + 137 -225.5831424733 0.258E-03 0.7083604299 0.0215895015 1094.9899 + 138 -225.5831433415 0.256E-03 0.7083266078 0.0215903541 1106.2869 + 140 -225.5831269774 0.255E-03 0.7081571021 0.0215888738 1109.0039 + 141 -225.5831404876 0.253E-03 0.7081760001 0.0215924595 1119.2079 + 142 -225.5831265620 0.252E-03 0.7080037903 0.0215918552 1132.1730 + 143 -225.5831364884 0.250E-03 0.7080399178 0.0215941793 1133.4480 diff --git a/imidazole/cc-pvdz/imidazole.scf.out b/imidazole/cc-pvdz/imidazole.scf.out new file mode 100644 index 0000000..2f4b793 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.scf.out @@ -0,0 +1,345 @@ +Date: 28/10/2020 11:08:52 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.0.238:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059150 s ] [ CPU TIME: 0.037130 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082756 s ] [ CPU TIME: 0.038228 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097852 s ] [ CPU TIME: 0.039136 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101523 s ] [ CPU TIME: 0.040414 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102132 s ] [ CPU TIME: 0.040847 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146327 s ] [ CPU TIME: 1.281475 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172181 s ] [ CPU TIME: 2.696152 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175954 s ] [ CPU TIME: 2.916949 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179332 s ] [ CPU TIME: 3.123654 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183813 s ] [ CPU TIME: 3.409153 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193645 s ] [ CPU TIME: 4.046619 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197468 s ] [ CPU TIME: 4.293948 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011284 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200891 s ] [ CPU TIME: 4.515547 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203618 s ] [ CPU TIME: 4.692507 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207823 s ] [ CPU TIME: 4.974093 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214460 s ] [ CPU TIME: 5.412670 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216110 s ] [ CPU TIME: 5.524320 s ] <<<<< .. + +* mo_num 90 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.287195 s ] [ CPU TIME: 10.326712 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.287983 s ] [ CPU TIME: 10.380054 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288749 s ] [ CPU TIME: 10.432164 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300410 s ] [ CPU TIME: 11.222652 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303095 s ] [ CPU TIME: 11.404489 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304018 s ] [ CPU TIME: 11.467187 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5515596 + cpu time : 250.300397000000 s + wall time : 3.94872379302979 s ( x 63.3876690595138 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.115082 GB ] [ VIRT MEM : 5.244865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.292505 s ] [ CPU TIME: 264.543528 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.297774 s ] [ CPU TIME: 264.908371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.298273 s ] [ CPU TIME: 264.944165 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.406118 s ] [ CPU TIME: 272.135807 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.406460 s ] [ CPU TIME: 272.160499 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.127621 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.445530 s ] [ CPU TIME: 274.926974 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.127632 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.448035 s ] [ CPU TIME: 275.104168 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.449603 s ] [ CPU TIME: 275.215043 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.450375 s ] [ CPU TIME: 275.269004 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.451102 s ] [ CPU TIME: 275.319806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.451497 s ] [ CPU TIME: 275.347620 s ] <<<<< .. + + Energy of the guess = -214.066550607744 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -224.1831594583 -10.1166088505 0.3186189952 0.0000000000 1 + 2 -224.6926751164 -0.5095156582 0.1816726888 0.0000000000 2 + 3 -224.8297482840 -0.1370731676 0.0245593291 0.0000000000 3 + 4 -224.8345732374 -0.0048249534 0.0093354763 0.0000000000 4 + 5 -224.8351489910 -0.0005757537 0.0056265898 0.0000000000 5 + 6 -224.8353072906 -0.0001582995 0.0025781603 0.0000000000 6 + 7 -224.8353481578 -0.0000408672 0.0009814212 0.0000000000 7 + 8 -224.8353555268 -0.0000073690 0.0003121344 0.0000000000 8 + 9 -224.8353560994 -0.0000005726 0.0003161278 0.0000000000 9 + 10 -224.8353561192 -0.0000000198 0.0003749936 0.0000000000 10 + 11 -224.8353566313 -0.0000005121 0.0003741129 0.5000000000 0 + 12 -224.8353566756 -0.0000000443 0.0000701403 0.2500000000 1 + 13 -224.8353566955 -0.0000000198 0.0000539163 0.1250000000 0 + 14 -224.8353567059 -0.0000000104 0.0000364502 0.0625000000 1 + 15 -224.8353567111 -0.0000000052 0.0000226403 0.0312500000 0 + 16 -224.8353567134 -0.0000000023 0.0000132689 0.0156250000 1 + 17 -224.8353567148 -0.0000000014 0.0000016197 0.0078125000 2 + 18 -224.8353567148 -0.0000000000 0.0000004129 0.0039062500 3 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.130669 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.946143 s ] [ CPU TIME: 443.104703 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6218096591 + 2 -15.5413841544 + 3 -11.2956911875 + 4 -11.2616042887 + 5 -11.2416877121 + 6 -1.3387985275 + 7 -1.1631384202 + 8 -1.0050567007 + 9 -0.8252417406 + 10 -0.7960701326 + 11 -0.7553131414 + 12 -0.6044511928 + 13 -0.5984608858 + 14 -0.5935801293 + 15 -0.5651932229 + 16 -0.4306514226 + 17 -0.3930533257 + 18 -0.3166815424 + 19 0.1723745930 + 20 0.1837592604 + 21 0.2224237020 + 22 0.2287636106 + 23 0.2366888005 + 24 0.2455990133 + 25 0.3739213882 + 26 0.3935779417 + 27 0.4476710018 + 28 0.4626310817 + 29 0.5948660714 + 30 0.6245036543 + 31 0.6771922988 + 32 0.6815812035 + 33 0.7161793594 + 34 0.7273528781 + 35 0.7676243433 + 36 0.7925098661 + 37 0.8182374320 + 38 0.8323356407 + 39 0.9090677898 + 40 0.9349015980 + 41 0.9561172830 + 42 1.0044111309 + 43 1.0433693399 + 44 1.0781228359 + 45 1.0990846469 + 46 1.1058249974 + 47 1.1470092827 + 48 1.1679633528 + 49 1.1907460699 + 50 1.2908929299 + 51 1.3211206511 + 52 1.3255136551 + 53 1.3615969580 + 54 1.4125882740 + 55 1.4550731498 + 56 1.4755693802 + 57 1.5611993195 + 58 1.6863999134 + 59 1.7439493819 + 60 1.7821958486 + 61 1.8059380625 + 62 1.8224969620 + 63 1.8711358685 + 64 1.9104529563 + 65 1.9543592530 + 66 1.9596592847 + 67 2.0578038908 + 68 2.0762927358 + 69 2.1014408880 + 70 2.1415577851 + 71 2.1748603472 + 72 2.2120503877 + 73 2.2584985414 + 74 2.4085321565 + 75 2.4154683174 + 76 2.4753417316 + 77 2.5809321730 + 78 2.6087989264 + 79 2.6571173418 + 80 2.7503060389 + 81 2.7754123322 + 82 2.7824040762 + 83 2.8612642393 + 84 2.9267739386 + 85 3.0350457549 + 86 3.0568215335 + 87 3.1332785813 + 88 3.2077484591 + 89 3.5289870121 + 90 3.7995277541 +======== ================ + + +.. >>>>> [ RES MEM : 0.130928 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.952051 s ] [ CPU TIME: 443.515256 s ] <<<<< .. + +* SCF energy -224.8353567148030 + +.. >>>>> [ RES MEM : 0.130993 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.200843 s ] [ CPU TIME: 458.967823 s ] <<<<< .. + +Wall time: 0:00:10 + diff --git a/imidazole/cc-pvdz/slurm-487471.out b/imidazole/cc-pvdz/slurm-487471.out new file mode 100644 index 0000000..4bdda35 --- /dev/null +++ b/imidazole/cc-pvdz/slurm-487471.out @@ -0,0 +1,524 @@ ++ INPUT=imidazole ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 11312 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 11312 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 11312 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 11312 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 11312 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/veril/qp2/external/opam ]] ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++++ true +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 11312 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 11312 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++++ true ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/veril/qp2/include: +++++ [[ -z /tmpdir/veril/qp2/include: ]] +++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 11312 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 11312 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ qp set_file imidazole ++ case $1 in ++ [[ -d imidazole ]] ++ ezfio set_file imidazole ++ case $1 in ++ shift ++ _ezfio_set_file imidazole ++ _require_first_argument imidazole ++ [[ -z imidazole ]] ++ return 0 ++ [[ ! -d imidazole ]] ++ export EZFIO_FILE=imidazole ++ EZFIO_FILE=imidazole ++ _ezfio_info 'Set file imidazole' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ _ezfio_py set determinants read_wf ++ echo True ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants s2_eig ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e7 ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_run scf imidazole + 0.02 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_set_frozen_core imidazole ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_run fci imidazole + 0.02 % in 0 seconds + 50.00 % in 0 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 1 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 0 seconds + 0.01 % in 0 seconds + 0.00 % in 1 seconds + 6.76 % in 11 seconds + 0.00 % in 1 seconds + 3.28 % in 11 seconds + 7.35 % in 21 seconds + 0.00 % in 1 seconds + 1.21 % in 11 seconds + 2.92 % in 21 seconds + 4.67 % in 31 seconds + 6.27 % in 41 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.46 % in 11 seconds + 1.18 % in 21 seconds + 1.89 % in 31 seconds + 2.63 % in 41 seconds + 3.37 % in 51 seconds + 4.11 % in 61 seconds + 4.80 % in 71 seconds + 5.50 % in 81 seconds + 6.20 % in 91 seconds + 6.90 % in 101 seconds + 7.63 % in 111 seconds + 8.31 % in 121 seconds + 8.97 % in 131 seconds + 9.64 % in 141 seconds +10.36 % in 151 seconds +11.01 % in 161 seconds +11.19 % in 171 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.19 % in 12 seconds + 0.46 % in 22 seconds + 0.72 % in 32 seconds + 1.04 % in 42 seconds + 1.36 % in 52 seconds + 1.66 % in 62 seconds + 1.96 % in 72 seconds + 2.31 % in 82 seconds + 2.60 % in 92 seconds + 2.95 % in 102 seconds + 3.22 % in 112 seconds + 3.51 % in 122 seconds + 3.78 % in 132 seconds + 4.13 % in 142 seconds + 4.44 % in 152 seconds + 4.75 % in 162 seconds + 5.04 % in 172 seconds + 5.30 % in 182 seconds + 5.58 % in 192 seconds + 5.91 % in 202 seconds + 6.19 % in 212 seconds + 6.48 % in 222 seconds + 6.74 % in 232 seconds + 7.03 % in 242 seconds + 7.32 % in 252 seconds + 7.58 % in 262 seconds + 7.86 % in 272 seconds + 8.10 % in 282 seconds + 8.40 % in 292 seconds + 8.70 % in 302 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(1, 2, 3, 4, 5) +Inactive +Active : (6, 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, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206) +Virtual +Deleted diff --git a/imidazole/cc-pvtz/imidazole.fci.out b/imidazole/cc-pvtz/imidazole.fci.out new file mode 100644 index 0000000..a51611a --- /dev/null +++ b/imidazole/cc-pvtz/imidazole.fci.out @@ -0,0 +1,2722 @@ +Date: 28/10/2020 11:11:29 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.1.29:41279 +* mo_num 206 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036048 s ] [ CPU TIME: 2.478467 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060343 s ] [ CPU TIME: 4.078783 s ] <<<<< .. + +* N_int 4 + MO map initialized: 227303181 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066291 s ] [ CPU TIME: 4.469344 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068194 s ] [ CPU TIME: 4.598901 s ] <<<<< .. + + AO map initialized : 384490315 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015873 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079256 s ] [ CPU TIME: 5.331061 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015915 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083319 s ] [ CPU TIME: 5.598456 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015961 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090495 s ] [ CPU TIME: 5.985711 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016052 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096659 s ] [ CPU TIME: 6.300431 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101914 s ] [ CPU TIME: 6.655425 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103247 s ] [ CPU TIME: 6.748603 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017746 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255980 s ] [ CPU TIME: 15.926046 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017883 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.265158 s ] [ CPU TIME: 16.521768 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017910 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268744 s ] [ CPU TIME: 16.730253 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017921 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271443 s ] [ CPU TIME: 16.908565 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 2202.68785476685 MB + Number of AO integrals : 191596254 + cpu time : 3543.32258400000 s + wall time : 53.5619359016418 s ( x 66.1537437800374 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.980637 GB ] [ VIRT MEM : 7.397545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.775469 s ] [ CPU TIME: 3551.729692 s ] <<<<< .. + + Buffers : 364.4832 MB / core + 25.95745 % in 28.0175650119781 s 2198.03646850586 MB + 50.63830 % in 48.5765528678894 s 2326.48949432373 MB + 82.55319 % in 67.2167608737946 s 2333.34860610962 MB + Molecular integrals provided: + Size of MO map 2335.11589813232 MB + Number of MO integrals: 122277981 + cpu time : 4773.97756400000 s + wall time : 74.1065230369568 s ( x 64.4204770154879 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.848631 s ] [ CPU TIME: 8329.317910 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.865765 s ] [ CPU TIME: 8330.496773 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.888001 s ] [ CPU TIME: 8332.026814 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.888826 s ] [ CPU TIME: 8332.083619 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.101776 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.917759 s ] [ CPU TIME: 8334.074756 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.953117 s ] [ CPU TIME: 8336.480701 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.953984 s ] [ CPU TIME: 8336.540529 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.102135 GB ] [ VIRT MEM : 10.568260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.955546 s ] [ CPU TIME: 8336.641515 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.961483 s ] [ CPU TIME: 8337.036748 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.962303 s ] [ CPU TIME: 8337.092977 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.977472 s ] [ CPU TIME: 8338.122691 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.978183 s ] [ CPU TIME: 8338.171539 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.932432 s ] [ CPU TIME: 8412.211282 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.975992 s ] [ CPU TIME: 8412.212116 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.047456 s ] [ CPU TIME: 8414.795000 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.058694 s ] [ CPU TIME: 8415.568490 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.096845 s ] [ CPU TIME: 8417.364843 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.099951 s ] [ CPU TIME: 8417.582291 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.142982 s ] [ CPU TIME: 8420.623914 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.143742 s ] [ CPU TIME: 8420.677540 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.159199 s ] [ CPU TIME: 8421.757210 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.160048 s ] [ CPU TIME: 8421.816998 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.160411 s ] [ CPU TIME: 8421.842637 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.164073 s ] [ CPU TIME: 8422.098686 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.175790 s ] [ CPU TIME: 8422.928568 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.176642 s ] [ CPU TIME: 8422.989515 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.189271 s ] [ CPU TIME: 8423.884250 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.156643 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.231993 s ] [ CPU TIME: 8426.910628 s ] <<<<< .. + +* Energy of state 1 -224.8947799882117 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.276591 s ] [ CPU TIME: 8430.063855 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.277447 s ] [ CPU TIME: 8430.125149 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.278609 s ] [ CPU TIME: 8430.201100 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.278975 s ] [ CPU TIME: 8430.227782 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.279358 s ] [ CPU TIME: 8430.254934 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8947799882117 +* Estimated memory/thread (Gb) 0.2384185791015625E-06 +* Number of virtual MOs 0 +* Number of active MOs 201 + Active MOs: + 6 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 + 114 115 116 117 118 119 + 120 121 122 123 124 125 + 126 127 128 129 130 131 + 132 133 134 135 136 137 + 138 139 140 141 142 143 + 144 145 146 147 148 149 + 150 151 152 153 154 155 + 156 157 158 159 160 161 + 162 163 164 165 166 167 + 168 169 170 171 172 173 + 174 175 176 177 178 179 + 180 181 182 183 184 185 + 186 187 188 189 190 191 + 192 193 194 195 196 197 + 198 199 200 201 202 203 + 204 205 206 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.160122 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.345865 s ] [ CPU TIME: 8434.293227 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 7.160366 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.514538 s ] [ CPU TIME: 8453.275047 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.161346 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.522733 s ] [ CPU TIME: 8453.829385 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.565047 s ] [ CPU TIME: 8456.739970 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3536800349053209E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.89477999 +# PT2 -1.04906322 0.00000000 +# rPT2 -0.72725753 0.00000000 +# +# E+PT2 -225.94384321 0.00000000 +# E+rPT2 -225.62203752 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.894779988212 + Variance = 3.79810195702964 + PT norm = 0.665200764854928 + PT2 = -1.04906321792698 + rPT2 = -0.727257534921119 + E+PT2 = -225.943843206139 +/- 0.000000000000000E+000 + E+rPT2 = -225.622037523133 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.567405 s ] [ CPU TIME: 8456.904338 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 = 163.504349721064 + Ven = -852.577433714697 + Vee = 239.655682399467 + Vecp = 0.000000000000000E+000 + T = 224.522621605954 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.604192 s ] [ CPU TIME: 8459.459773 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.607553 s ] [ CPU TIME: 8459.686176 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.610597 s ] [ CPU TIME: 8459.892021 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.179508 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.638262 s ] [ CPU TIME: 8461.827111 s ] <<<<< .. + +* Energy of state 1 -224.9109654083970 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.686864 s ] [ CPU TIME: 8465.267077 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.687240 s ] [ CPU TIME: 8465.293958 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9109654083970 + +.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.696711 s ] [ CPU TIME: 8465.973902 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.697080 s ] [ CPU TIME: 8466.000724 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2289864551275968E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.8470610125 0.896E-01 3.7243808364 0.3386640127 3.6362 + 4 -225.9216701842 0.00 3.7665860008 0.3978232466 3.6363 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.387105 s ] [ CPU TIME: 8500.197549 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.387475 s ] [ CPU TIME: 8500.224700 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2189462768091751E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.91096541 +# PT2 -1.01070478 0.00000000 +# rPT2 -0.72305621 0.00000000 +# +# E+PT2 -225.92167018 0.00000000 +# E+rPT2 -225.63402162 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.910965408397 + Variance = 3.76658600082509 + PT norm = 0.630732309757335 + PT2 = -1.01070477580858 + rPT2 = -0.723056207776876 + E+PT2 = -225.921670184206 +/- 0.000000000000000E+000 + E+rPT2 = -225.634021616174 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.516666439607 + Vee = 239.577878972855 + Vecp = 0.000000000000000E+000 + T = 224.523472337292 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7273 -227.69650630 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.192909 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.560782 s ] [ CPU TIME: 8512.447299 s ] <<<<< .. + +* Energy of state 1 -224.9184637035317 +* S^2 of state 1 0.2627566696457652E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.612899 s ] [ CPU TIME: 8516.080294 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.613293 s ] [ CPU TIME: 8516.108105 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9184637035317 + +.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.618500 s ] [ CPU TIME: 8516.476918 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.618882 s ] [ CPU TIME: 8516.504171 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2299601100385189E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.8299233668 0.979E-01 3.6947605735 0.3184366033 3.7370 + 9 -225.9108401885 0.00 3.7527856302 0.3758590897 3.7372 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.375198 s ] [ CPU TIME: 8566.714584 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.375606 s ] [ CPU TIME: 8566.741764 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3179186832679460E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.91846370 +# PT2 -0.99237648 0.00000000 +# rPT2 -0.72127770 0.00000000 +# +# E+PT2 -225.91084019 0.00000000 +# E+rPT2 -225.63974141 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.627566696457652E-003 + E = -224.918463703532 + Variance = 3.75278563018730 + PT norm = 0.613073478241795 + PT2 = -0.992376484974071 + rPT2 = -0.721277703789790 + E+PT2 = -225.910840188506 +/- 0.000000000000000E+000 + E+rPT2 = -225.639741407321 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.488783236673 + Vee = 239.542550654571 + Vecp = 0.000000000000000E+000 + T = 224.523419157506 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7231 -227.95942011 + -0.7273 -227.76091896 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.193626 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.153098 s ] [ CPU TIME: 8582.418826 s ] <<<<< .. + +* Energy of state 1 -224.9265670510466 +* S^2 of state 1 0.7845974544777197E-03 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.205842 s ] [ CPU TIME: 8585.981674 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.206212 s ] [ CPU TIME: 8586.007450 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9265670510466 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.211295 s ] [ CPU TIME: 8586.356250 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.211664 s ] [ CPU TIME: 8586.382300 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2319074198603630E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7494696241 0.182 3.5494845849 0.2752484262 3.8625 + 19 -225.9017842243 0.00 3.7334641659 0.3612974481 4.5146 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.749436 s ] [ CPU TIME: 8675.328058 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.749809 s ] [ CPU TIME: 8675.353625 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4248612912681983E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92656705 +# PT2 -0.97521717 0.00000000 +# rPT2 -0.71638801 0.00000000 +# +# E+PT2 -225.90178422 0.00000000 +# E+rPT2 -225.64295506 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.845974544777197E-004 + E = -224.926567051047 + Variance = 3.73346416593640 + PT norm = 0.601080234318972 + PT2 = -0.975217173236045 + rPT2 = -0.716388012484045 + E+PT2 = -225.901784224283 +/- 0.000000000000000E+000 + E+rPT2 = -225.642955063531 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.494839823988 + Vee = 239.528393610582 + Vecp = 0.000000000000000E+000 + T = 224.535529441295 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7213 -226.11378740 + -0.7231 -226.49928885 + -0.7273 -227.02774066 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.194008 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.802246 s ] [ CPU TIME: 8678.844376 s ] <<<<< .. + +* Energy of state 1 -224.9352366981868 +* S^2 of state 1 0.1801936946699646E-04 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.851825 s ] [ CPU TIME: 8682.183710 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.852197 s ] [ CPU TIME: 8682.209692 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9352366981868 + +.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.857543 s ] [ CPU TIME: 8682.577006 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.857910 s ] [ CPU TIME: 8682.602602 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2358020395040512E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7959943168 0.120 3.7738402378 0.2789163628 5.8869 + 39 -225.8929180187 0.00 3.7140712131 0.3474359784 5.8875 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.769033 s ] [ CPU TIME: 8864.002371 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.769418 s ] [ CPU TIME: 8864.026306 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5385609744805889E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.93523670 +# PT2 -0.95768132 0.00000000 +# rPT2 -0.71074347 0.00000000 +# +# E+PT2 -225.89291802 0.00000000 +# E+rPT2 -225.64598017 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.801936946699646E-005 + E = -224.935236698187 + Variance = 3.71407121312228 + PT norm = 0.589437001234414 + PT2 = -0.957681320497412 + rPT2 = -0.710743468210926 + E+PT2 = -225.892918018684 +/- 0.000000000000000E+000 + E+rPT2 = -225.645980166398 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.528725654810 + Vee = 239.535048693959 + Vecp = 0.000000000000000E+000 + T = 224.554090541600 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7164 -226.02689172 + -0.7213 -226.06598402 + -0.7231 -226.25952902 + -0.7273 -226.60916870 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.195583 GB ] [ VIRT MEM : 12.768745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.852732 s ] [ CPU TIME: 8869.191241 s ] <<<<< .. + +* Energy of state 1 -224.9444120074430 +* S^2 of state 1 0.2287494448073997E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.907053 s ] [ CPU TIME: 8872.664431 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.907436 s ] [ CPU TIME: 8872.689908 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9444120074430 + +.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.912818 s ] [ CPU TIME: 8873.043804 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.913183 s ] [ CPU TIME: 8873.068212 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2435912787914276E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7720019133 0.139 3.7643065549 0.2610824052 8.0992 + 78 -225.8841259704 0.00 3.6900201744 0.3343224061 8.8115 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.759994 s ] [ CPU TIME: 9325.749528 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.760374 s ] [ CPU TIME: 9325.773932 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6583412135461006E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.94441201 +# PT2 -0.93971396 0.00000000 +# rPT2 -0.70426305 0.00000000 +# +# E+PT2 -225.88412597 0.00000000 +# E+rPT2 -225.64867505 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.287494448073997E-003 + E = -224.944412007443 + Variance = 3.69002017444806 + PT norm = 0.578206196896617 + PT2 = -0.939713962942077 + rPT2 = -0.704263046640896 + E+PT2 = -225.884125970385 +/- 0.000000000000000E+000 + E+rPT2 = -225.648675054084 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.524314645698 + Vee = 239.513826985350 + Vecp = 0.000000000000000E+000 + T = 224.561725931841 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7107 -225.94154332 + -0.7164 -225.98006006 + -0.7213 -226.01717663 + -0.7231 -226.13770341 + -0.7273 -226.37275268 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.203590 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.819818 s ] [ CPU TIME: 9329.656338 s ] <<<<< .. + +* Energy of state 1 -224.9551551301510 +* S^2 of state 1 0.8964980396519971E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 65 +* Number of unique alpha determinants 65 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.875204 s ] [ CPU TIME: 9333.384054 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.875595 s ] [ CPU TIME: 9333.412394 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9551551301510 + +.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.880751 s ] [ CPU TIME: 9333.782155 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.881117 s ] [ CPU TIME: 9333.808934 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2591697573661804E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7102745743 0.199 3.6884488292 0.2345187758 9.6838 + 72 -225.8555142405 0.116E-01 3.6476973857 0.3100992989 11.0846 + 123 -225.8676433097 0.696E-02 3.6551174662 0.3172415490 12.1263 + 135 -225.8689851243 0.635E-02 3.6548308518 0.3181448551 13.1420 + 149 -225.8699653620 0.576E-02 3.6571519885 0.3184684434 14.1950 + 156 -225.8752521442 0.00 3.6624160385 0.3208984987 14.4747 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.379585 s ] [ CPU TIME: 10224.295438 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.379964 s ] [ CPU TIME: 10224.319336 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7976168191044399E-01 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.95515513 +# PT2 -0.92009701 0.00000000 +# rPT2 -0.69656905 0.00000000 +# +# E+PT2 -225.87525214 0.00000000 +# E+rPT2 -225.65172418 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 8.964980396519971E-003 + E = -224.955155130151 + Variance = 3.66241603854100 + PT norm = 0.566479036445011 + PT2 = -0.920097014088633 + rPT2 = -0.696569051272382 + E+PT2 = -225.875252144240 +/- 0.000000000000000E+000 + E+rPT2 = -225.651724181423 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.512912990029 + Vee = 239.487739705114 + Vecp = 0.000000000000000E+000 + T = 224.565668433700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7043 -225.92777422 + -0.7107 -225.93382903 + -0.7164 -225.95687723 + -0.7213 -225.98502529 + -0.7231 -226.06561971 + -0.7273 -226.22813366 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.486399 s ] [ CPU TIME: 10231.502425 s ] <<<<< .. + +* Energy of state 1 -224.9697114899798 +* S^2 of state 1 0.1759536416877209E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 109 +* Number of unique alpha determinants 109 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.548274 s ] [ CPU TIME: 10235.550118 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.548651 s ] [ CPU TIME: 10235.578416 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9697114899798 + +.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.553856 s ] [ CPU TIME: 10235.951586 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.554223 s ] [ CPU TIME: 10235.978293 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2903267145156860E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7202348052 0.173 3.6029034708 0.2273242600 11.1076 + 75 -225.8489892722 0.992E-02 3.6081547621 0.2956961969 12.3365 + 76 -225.8492702959 0.979E-02 3.6081578687 0.2958808918 13.6108 + 129 -225.8586335209 0.587E-02 3.6149586916 0.3013968127 14.9263 + 152 -225.8592339554 0.511E-02 3.6148325613 0.3017455006 16.4987 + 161 -225.8598551854 0.483E-02 3.6144724665 0.3021920074 17.6742 + 180 -225.8613091938 0.434E-02 3.6167150653 0.3029351634 18.9529 + 199 -225.8621236486 0.399E-02 3.6232552807 0.3028444372 20.0791 + 218 -225.8623895259 0.368E-02 3.6263128261 0.3026617610 21.9676 + 230 -225.8616136563 0.378E-02 3.6273174497 0.3020994521 23.0452 + 258 -225.8620122911 0.342E-02 3.6257682764 0.3024718397 24.4359 + 281 -225.8621658760 0.317E-02 3.6273877273 0.3023801470 25.4417 + 299 -225.8610099728 0.347E-02 3.6306152065 0.3015247116 26.4577 + 313 -225.8636633143 0.00 3.6255382789 0.3033773959 27.3289 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.909854 s ] [ CPU TIME: 12043.801649 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.910236 s ] [ CPU TIME: 12043.824515 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9848977875120646E-01 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.96971149 +# PT2 -0.89395182 0.00000000 +# rPT2 -0.68587335 0.00000000 +# +# E+PT2 -225.86366331 0.00000000 +# E+rPT2 -225.65558484 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.759536416877209E-002 + E = -224.969711489980 + Variance = 3.62553827894515 + PT norm = 0.550797055051239 + PT2 = -0.893951824351459 + rPT2 = -0.685873352718633 + E+PT2 = -225.863663314331 +/- 0.000000000000000E+000 + E+rPT2 = -225.655584842698 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.496083869208 + Vee = 239.450722370095 + Vecp = 0.000000000000000E+000 + T = 224.571300288070 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6966 -225.90315396 + -0.7043 -225.91270403 + -0.7107 -225.92019744 + -0.7164 -225.93614663 + -0.7213 -225.95710337 + -0.7231 -226.01132229 + -0.7273 -226.12263194 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.225399 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.270613 s ] [ CPU TIME: 12068.164696 s ] <<<<< .. + +* Energy of state 1 -224.9891580837360 +* S^2 of state 1 0.1973092732491255E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 217 +* Number of unique alpha determinants 217 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.746890 s ] [ CPU TIME: 12085.418007 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.747271 s ] [ CPU TIME: 12085.445435 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9891580837360 + +.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.752811 s ] [ CPU TIME: 12085.843093 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.753178 s ] [ CPU TIME: 12085.869884 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3526406288146973E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.6816476009 0.202 3.6267971752 0.2042036750 18.2835 + 148 -225.8482898844 0.560E-02 3.5759093952 0.2823614739 20.3615 + 189 -225.8513454541 0.456E-02 3.5753804405 0.2842153555 21.5325 + 196 -225.8510366367 0.443E-02 3.5761722879 0.2838860255 22.5923 + 222 -225.8496945047 0.424E-02 3.5780084550 0.2826894268 23.9185 + 237 -225.8509901524 0.406E-02 3.5810392527 0.2832430058 25.6024 + 244 -225.8511569630 0.395E-02 3.5800575401 0.2834317571 26.7657 + 266 -225.8514311201 0.373E-02 3.5795788513 0.2835891017 28.2461 + 286 -225.8507416400 0.355E-02 3.5805115813 0.2830746119 29.4537 + 311 -225.8493402220 0.360E-02 3.5794750251 0.2823304330 30.7284 + 313 -225.8493879183 0.358E-02 3.5792663640 0.2823783046 31.8745 + 334 -225.8505683794 0.343E-02 3.5803769062 0.2830262025 33.0254 + 359 -225.8501814715 0.325E-02 3.5789656945 0.2828382373 34.1885 + 376 -225.8487345681 0.334E-02 3.5755986375 0.2821909580 35.3944 + 388 -225.8491911447 0.324E-02 3.5761933981 0.2823928937 36.4984 + 400 -225.8501213658 0.320E-02 3.5797178042 0.2826432247 37.5834 + 416 -225.8501017906 0.320E-02 3.5807472469 0.2825399069 38.7157 + 422 -225.8501970925 0.316E-02 3.5802648628 0.2826434485 39.7987 + 456 -225.8501044267 0.307E-02 3.5770926190 0.2828255873 41.1754 + 466 -225.8505427848 0.302E-02 3.5779612768 0.2830332363 42.3744 + 490 -225.8510133889 0.288E-02 3.5776117153 0.2833387728 43.4693 + 497 -225.8510949565 0.283E-02 3.5771780229 0.2834300906 44.4892 + 514 -225.8516737137 0.277E-02 3.5784816000 0.2836885980 45.5473 + 532 -225.8509321809 0.278E-02 3.5780279542 0.2832255443 46.8138 + 540 -225.8501555523 0.287E-02 3.5758054653 0.2829200714 48.3208 + 567 -225.8504721780 0.273E-02 3.5744251840 0.2832487507 49.4371 + 584 -225.8501607371 0.273E-02 3.5759475132 0.2828984304 50.5417 + 606 -225.8504019368 0.263E-02 3.5748900627 0.2831497933 51.8316 + 630 -225.8520170742 0.00 3.5750957965 0.2840177515 52.8356 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.614779 s ] [ CPU TIME: 15733.970593 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.615146 s ] [ CPU TIME: 15733.994347 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1231483338518517 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.98915808 +# PT2 -0.86285899 0.00000000 +# rPT2 -0.67199927 0.00000000 +# +# E+PT2 -225.85201707 0.00000000 +# E+rPT2 -225.66115735 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.973092732491255E-002 + E = -224.989158083736 + Variance = 3.57509579646215 + PT norm = 0.532933158543014 + PT2 = -0.862858990414702 + rPT2 = -0.671999269031717 + E+PT2 = -225.852017074151 +/- 0.000000000000000E+000 + E+rPT2 = -225.661157352768 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.448271602003 + Vee = 239.388291899788 + Vecp = 0.000000000000000E+000 + T = 224.566471897415 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6859 -225.93106510 + -0.6966 -225.91966621 + -0.7043 -225.91960763 + -0.7107 -225.92205578 + -0.7164 -225.93084951 + -0.7213 -225.94438534 + -0.7231 -225.98016445 + =========== =================== + +* Number of unique alpha determinants 389 +* Number of unique beta determinants 389 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.686214 s ] [ CPU TIME: 15738.424106 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.687259 s ] [ CPU TIME: 15738.495684 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.688610 s ] [ CPU TIME: 15738.588382 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.689414 s ] [ CPU TIME: 15738.643458 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.689767 s ] [ CPU TIME: 15738.667987 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3389708697795868E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -224.9891795581 0.019698 0.153E-01 + 2 -225.0147359668 0.024477 0.101E-02 + 3 -225.0149546907 0.023989 0.397E-04 + 4 -225.0149785214 0.024280 0.669E-06 + 5 -225.0149790687 0.024288 0.215E-07 + 6 -225.0149790887 0.024289 0.590E-09 + 7 -225.0149790893 0.024289 0.136E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.779853 s ] [ CPU TIME: 15744.981798 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.780264 s ] [ CPU TIME: 15745.010779 s ] <<<<< .. + +* Energy of state 1 -225.0149790893474 +* S^2 of state 1 0.2428872686481483E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.876741 s ] [ CPU TIME: 15750.340925 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.877115 s ] [ CPU TIME: 15750.368190 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0149790893474 + +.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.890305 s ] [ CPU TIME: 15751.310676 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.890676 s ] [ CPU TIME: 15751.338356 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4772809743881225E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.8369813406 0.374E-03 3.5085178698 0.2593868513 31.6634 + 4 -225.8370314471 0.216E-03 3.5094142879 0.2593558047 33.6125 + 8 -225.8370659810 0.208E-03 3.5093579368 0.2593672501 36.6821 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.615149 s ] [ CPU TIME: 18206.173645 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.615534 s ] [ CPU TIME: 18206.196730 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1555015579960419 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.01497909 +# PT2 -0.82208689 0.00020846 +# rPT2 -0.65277773 0.00016553 +# +# E+PT2 -225.83706598 0.00020846 +# E+rPT2 -225.66775682 0.00016553 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.428872686481483E-002 + E = -225.014979089347 + Variance = 3.50935793679427 + PT norm = 0.509281111081329 + PT2 = -0.822086891689460 + rPT2 = -0.652777727562329 + E+PT2 = -225.837065981037 +/- 2.084619136811298E-004 + E+rPT2 = -225.667756816910 +/- 1.655290890436258E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.397042883539 + Vee = 239.314042652528 + Vecp = 0.000000000000000E+000 + T = 224.563671420600 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6720 -225.89187949 + -0.6859 -225.90697719 + -0.6966 -225.90848621 + -0.7043 -225.91076979 + -0.7107 -225.91359758 + -0.7164 -225.91990836 + -0.7213 -225.92943998 + =========== =================== + +* Number of unique alpha determinants 670 +* Number of unique beta determinants 671 + +.. >>>>> [ RES MEM : 7.226776 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.685889 s ] [ CPU TIME: 18210.533560 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6222873926162720E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0150221526 0.024196 0.176E-01 + 2 -225.0478013189 0.029826 0.113E-02 + 3 -225.0480745399 0.029175 0.333E-04 + 4 -225.0481015452 0.029577 0.617E-06 + 5 -225.0481022278 0.029584 0.246E-07 + 6 -225.0481022525 0.029584 0.659E-09 + 7 -225.0481022533 0.029584 0.209E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.797052 s ] [ CPU TIME: 18218.016932 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.797458 s ] [ CPU TIME: 18218.045135 s ] <<<<< .. + +* Energy of state 1 -225.0481022532782 +* S^2 of state 1 0.2958409532178079E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.939911 s ] [ CPU TIME: 18224.731870 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.940300 s ] [ CPU TIME: 18224.758837 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0481022532782 + +.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.953479 s ] [ CPU TIME: 18225.662868 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.953850 s ] [ CPU TIME: 18225.688766 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7265408039093017E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.8228011079 0.145E-02 3.4268045733 0.2325375629 61.3033 + 8 -225.8221653650 0.246E-03 3.4232879988 0.2324025635 70.3378 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.330326 s ] [ CPU TIME: 22832.855400 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.330703 s ] [ CPU TIME: 22832.880116 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1962147327024601 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.04810225 +# PT2 -0.77400164 0.00014263 +# rPT2 -0.62807811 0.00011574 +# +# E+PT2 -225.82210390 0.00014263 +# E+rPT2 -225.67618036 0.00011574 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.958409532178079E-002 + E = -225.048102253278 + Variance = 3.42427505362282 + PT norm = 0.482009773661388 + PT2 = -0.774001642499777 + rPT2 = -0.628078106737723 + E+PT2 = -225.822103895778 +/- 1.426345710991263E-004 + E+rPT2 = -225.676180360016 +/- 1.157434900033978E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.403514489568 + Vee = 239.266207047137 + Vecp = 0.000000000000000E+000 + T = 224.584855468089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6528 -225.89037972 + -0.6720 -225.89098907 + -0.6859 -225.89845388 + -0.6966 -225.90103094 + -0.7043 -225.90348249 + -0.7107 -225.90606357 + -0.7164 -225.91068440 + =========== =================== + +* Number of unique alpha determinants 1155 +* Number of unique beta determinants 1154 + +.. >>>>> [ RES MEM : 7.272472 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.405005 s ] [ CPU TIME: 22837.780912 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1156704127788544E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0481108295 0.029578 0.198E-01 + 2 -225.0883794570 0.032856 0.130E-02 + 3 -225.0887507319 0.032025 0.427E-04 + 4 -225.0887904403 0.032498 0.821E-06 + 5 -225.0887915727 0.032536 0.323E-07 + 6 -225.0887916113 0.032537 0.118E-08 + 7 -225.0887916127 0.032537 0.528E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.512544 s ] [ CPU TIME: 22845.341898 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.512934 s ] [ CPU TIME: 22845.370765 s ] <<<<< .. + +* Energy of state 1 -225.0887916127344 +* S^2 of state 1 0.3253715868563491E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.751801 s ] [ CPU TIME: 22855.770482 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.752188 s ] [ CPU TIME: 22855.798844 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0887916127344 + +.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.765294 s ] [ CPU TIME: 22856.737418 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.765677 s ] [ CPU TIME: 22856.765568 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1225056588649750 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.8064238499 0.917E-03 3.3141666081 0.2032021874 114.3978 + 19 -225.8070423152 0.187E-03 3.3165495382 0.2033669957 127.6780 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.487720 s ] [ CPU TIME: 32001.801515 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.488106 s ] [ CPU TIME: 32001.829689 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2453073242585778 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.08879161 +# PT2 -0.71826959 0.00017877 +# rPT2 -0.59688047 0.00014856 +# +# E+PT2 -225.80706121 0.00017877 +# E+rPT2 -225.68567209 0.00014856 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.253715868563491E-002 + E = -225.088791612734 + Variance = 3.31665332488455 + PT norm = 0.450968487974190 + PT2 = -0.718269594619276 + rPT2 = -0.596880474310737 + E+PT2 = -225.807061207354 +/- 1.787704639395438E-004 + E+rPT2 = -225.685672087045 +/- 1.485578675588307E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.412524125815 + Vee = 239.197880622328 + Vecp = 0.000000000000000E+000 + T = 224.621502169688 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6281 -225.86727005 + -0.6528 -225.87670530 + -0.6720 -225.88100600 + -0.6859 -225.88710386 + -0.6966 -225.89039261 + -0.7043 -225.89315711 + -0.7107 -225.89576901 + =========== =================== + +* Number of unique alpha determinants 1950 +* Number of unique beta determinants 1950 + +.. >>>>> [ RES MEM : 7.392460 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.578822 s ] [ CPU TIME: 32008.201020 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2155869826674461E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0888153048 0.032577 0.214E-01 + 2 -225.1373462209 0.038059 0.122E-02 + 3 -225.1377635947 0.037037 0.409E-04 + 4 -225.1378066832 0.037440 0.578E-06 + 5 -225.1378075786 0.037479 0.213E-07 + 6 -225.1378076070 0.037479 0.953E-09 + 7 -225.1378076081 0.037480 0.286E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.404152 GB ] [ VIRT MEM : 12.939030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.768090 s ] [ CPU TIME: 32021.605944 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.401699 GB ] [ VIRT MEM : 12.934441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.768835 s ] [ CPU TIME: 32021.659307 s ] <<<<< .. + +* Energy of state 1 -225.1378076080937 +* S^2 of state 1 0.3747975361696575E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.294633 s ] [ CPU TIME: 32045.611239 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.295046 s ] [ CPU TIME: 32045.641070 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 87 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.1378076080937 + +.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.308086 s ] [ CPU TIME: 32046.563091 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.308454 s ] [ CPU TIME: 32046.589353 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 87 +* pt2_n_tasks_max 2 +* Number of tasks 10669 +* Number of fragmented tasks 429 +* Number of threads for PT2 72 +* Memory (Gb) 0.2222451448440552 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7918540878 0.141E-02 3.1770540205 0.1733498439 111.7684 + 8 -225.7923310923 0.481E-03 3.1782854070 0.1734979249 132.6119 + 9 -225.7928322101 0.507E-03 3.1805356284 0.1736360392 134.0205 + 12 -225.7930908747 0.432E-03 3.1814622080 0.1737122199 150.8378 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.544362 s ] [ CPU TIME: 42957.857758 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.544755 s ] [ CPU TIME: 42957.886003 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 87 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3032712500831359 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.13780761 +# PT2 -0.65532065 0.00032456 +# rPT2 -0.55832635 0.00027652 +# +# E+PT2 -225.79312826 0.00032456 +# E+rPT2 -225.69613396 0.00027652 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.747975361696575E-002 + E = -225.137807608094 + Variance = 3.18154588587205 + PT norm = 0.416801290209076 + PT2 = -0.655320653482551 + rPT2 = -0.558326348993288 + E+PT2 = -225.793128261576 +/- 3.245567188736065E-004 + E+rPT2 = -225.696133957087 +/- 2.765189330245435E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.435264471907 + Vee = 239.128047364958 + Vecp = 0.000000000000000E+000 + T = 224.665059777791 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5969 -225.84763883 + -0.6281 -225.85570254 + -0.6528 -225.86373821 + -0.6720 -225.86891697 + -0.6859 -225.87440196 + -0.6966 -225.87798378 + -0.7043 -225.88091794 + =========== =================== + +* Number of unique alpha determinants 3417 +* Number of unique beta determinants 3417 + +.. >>>>> [ RES MEM : 7.569668 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.686384 s ] [ CPU TIME: 42967.863508 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4104668647050858E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1378101516 0.037485 0.224E-01 + 2 -225.1946366664 0.041157 0.135E-02 + 3 -225.1951637168 0.039865 0.393E-04 + 4 -225.1952122594 0.040192 0.627E-06 + 5 -225.1952132682 0.040218 0.233E-07 + 6 -225.1952133024 0.040217 0.888E-09 + 7 -225.1952133037 0.040217 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.589180 GB ] [ VIRT MEM : 13.099281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.168128 s ] [ CPU TIME: 43002.421562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.581963 GB ] [ VIRT MEM : 13.085411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.169556 s ] [ CPU TIME: 43002.524628 s ] <<<<< .. + +* Energy of state 1 -225.1952133036686 +* S^2 of state 1 0.4021734906064982E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.790399 s ] [ CPU TIME: 43026.493103 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.790823 s ] [ CPU TIME: 43026.524147 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.1952133036686 + +.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.807432 s ] [ CPU TIME: 43027.716099 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.807853 s ] [ CPU TIME: 43027.746827 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21846 +* Number of fragmented tasks 683 +* Number of threads for PT2 72 +* Memory (Gb) 0.4216868340969085 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7831926673 0.458E-03 3.0199331941 0.1449066927 154.5559 + 4 -225.7818376000 0.164E-02 3.0121926962 0.1446015401 165.9363 + 8 -225.7814578341 0.824E-03 3.0094952162 0.1445341790 218.6317 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 873.529678 s ] [ CPU TIME: 58715.566669 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 873.530098 s ] [ CPU TIME: 58715.596989 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3696436909224431 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.19521330 +# PT2 -0.58639088 0.00055986 +# rPT2 -0.51233131 0.00048915 +# +# E+PT2 -225.78160418 0.00055986 +# E+rPT2 -225.70754461 0.00048915 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.021734906064982E-002 + E = -225.195213303669 + Variance = 3.01051918653585 + PT norm = 0.380202650578999 + PT2 = -0.586390876976628 + rPT2 = -0.512331308560803 + E+PT2 = -225.781604180645 +/- 5.598563792001050E-004 + E+rPT2 = -225.707544612229 +/- 4.891480454821874E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.429206981365 + Vee = 239.024951441861 + Vecp = 0.000000000000000E+000 + T = 224.704692514772 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5583 -225.83464605 + -0.5969 -225.84005755 + -0.6281 -225.84632488 + -0.6528 -225.85281394 + -0.6720 -225.85769388 + -0.6859 -225.86248499 + -0.6966 -225.86594329 + =========== =================== + +* Number of unique alpha determinants 5894 +* Number of unique beta determinants 5894 + +.. >>>>> [ RES MEM : 7.965847 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 873.806751 s ] [ CPU TIME: 58735.321694 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7818230614066124E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1952238559 0.040217 0.233E-01 + 2 -225.2609650308 0.041097 0.134E-02 + 3 -225.2615918920 0.039667 0.448E-04 + 4 -225.2616516825 0.039870 0.792E-06 + 5 -225.2616530810 0.039876 0.309E-07 + 6 -225.2616531276 0.039871 0.153E-08 + 7 -225.2616531297 0.039871 0.584E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.998524 GB ] [ VIRT MEM : 13.461975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 875.276544 s ] [ CPU TIME: 58840.879733 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.983982 GB ] [ VIRT MEM : 13.434135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 875.278975 s ] [ CPU TIME: 58841.054833 s ] <<<<< .. + +* Energy of state 1 -225.2616531296683 +* S^2 of state 1 0.3987079644943898E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.379120 s ] [ CPU TIME: 58885.621408 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.379605 s ] [ CPU TIME: 58885.656403 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.2616531296683 + +.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.402267 s ] [ CPU TIME: 58887.282577 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.402734 s ] [ CPU TIME: 58887.316717 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 58267 +* Number of fragmented tasks 14325 +* Number of threads for PT2 72 +* Memory (Gb) 0.8205694377422332 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7769165736 0.246E-02 2.8208650132 0.1170025803 189.1141 + 4 -225.7760594808 0.172E-02 2.8150332846 0.1168443216 229.4721 + 7 -225.7757310733 0.111E-02 2.8124918659 0.1167831775 281.7930 + 9 -225.7746500982 0.143E-02 2.8073046464 0.1165213290 326.9413 + 20 -225.7743841028 0.673E-03 2.8065508353 0.1164049756 331.9780 + 22 -225.7745045414 0.639E-03 2.8067167923 0.1164460045 351.4330 + 24 -225.7745830237 0.582E-03 2.8078184659 0.1164415410 370.1765 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1258.784330 s ] [ CPU TIME: 86317.397245 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1258.784799 s ] [ CPU TIME: 86317.431090 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4439918809943128 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.26165313 +# PT2 -0.51292989 0.00058160 +# rPT2 -0.45943283 0.00052094 +# +# E+PT2 -225.77458302 0.00058160 +# E+rPT2 -225.72108596 0.00052094 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.987079644943898E-002 + E = -225.261653129668 + Variance = 2.80781846592342 + PT norm = 0.341235316145189 + PT2 = -0.512929894006113 + rPT2 = -0.459432827583347 + E+PT2 = -225.774583023674 +/- 5.815950647393137E-004 + E+rPT2 = -225.721085957252 +/- 5.209364246929974E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.399265507578 + Vee = 238.903968999360 + Vecp = 0.000000000000000E+000 + T = 224.729293657486 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5123 -225.83869498 + -0.5583 -225.83698805 + -0.5969 -225.83899327 + -0.6281 -225.84271213 + -0.6528 -225.84717285 + -0.6720 -225.85094482 + -0.6859 -225.85469902 + =========== =================== + +* Number of unique alpha determinants 10509 +* Number of unique beta determinants 10509 + +.. >>>>> [ RES MEM : 8.640282 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1259.595271 s ] [ CPU TIME: 86375.546363 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1510883793234825 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2616555389 0.039872 0.226E-01 + 2 -225.3344813382 0.037818 0.127E-02 + 3 -225.3351696849 0.036473 0.441E-04 + 4 -225.3352354308 0.036584 0.845E-06 + 5 -225.3352370370 0.036581 0.335E-07 + 6 -225.3352370940 0.036573 0.105E-08 + 7 -225.3352370959 0.036573 0.407E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.716301 GB ] [ VIRT MEM : 14.093204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1264.757384 s ] [ CPU TIME: 86746.282032 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.687172 GB ] [ VIRT MEM : 14.037533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1264.761437 s ] [ CPU TIME: 86746.573772 s ] <<<<< .. + +* Energy of state 1 -225.3352370959230 +* S^2 of state 1 0.3657282605808087E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1266.569597 s ] [ CPU TIME: 86806.781942 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1266.570188 s ] [ CPU TIME: 86806.824848 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.3352370959230 + +.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1266.608247 s ] [ CPU TIME: 86809.557215 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1266.608810 s ] [ CPU TIME: 86809.598201 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 141840 +* Number of fragmented tasks 25595 +* Number of threads for PT2 72 +* Memory (Gb) 1.618334645032883 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7691515472 0.233E-02 2.5582004715 0.0898886767 235.4726 + 6 -225.7707530980 0.189E-02 2.5637028414 0.0903543766 328.3435 + 9 -225.7696768895 0.137E-02 2.5584464883 0.0901114308 331.3506 + 12 -225.7701198646 0.109E-02 2.5596268229 0.0902233422 453.3335 + 20 -225.7705583399 0.842E-03 2.5613483230 0.0903184807 492.0305 + 21 -225.7703631602 0.824E-03 2.5597352707 0.0902921406 535.1417 + 22 -225.7702479667 0.794E-03 2.5592937439 0.0902650097 552.7740 + 25 -225.7703109455 0.713E-03 2.5601349720 0.0902745680 587.0255 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1854.150114 s ] [ CPU TIME: 128954.252353 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1854.150690 s ] [ CPU TIME: 128954.293900 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5246011964119716 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.33523710 +# PT2 -0.43519391 0.00066439 +# rPT2 -0.39914660 0.00060936 +# +# E+PT2 -225.77043101 0.00066439 +# E+rPT2 -225.73438369 0.00060936 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.657282605808087E-002 + E = -225.335237095923 + Variance = 2.56047481062292 + PT norm = 0.300517824856800 + PT2 = -0.435193909994003 + rPT2 = -0.399146596466339 + E+PT2 = -225.770431005917 +/- 6.643929375837902E-004 + E+rPT2 = -225.734383692389 +/- 6.093609622351954E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.475650515734 + Vee = 238.824525058320 + Vecp = 0.000000000000000E+000 + T = 224.811538640428 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4594 -225.82242611 + -0.5123 -225.82918941 + -0.5583 -225.83124376 + -0.5969 -225.83368267 + -0.6281 -225.83682685 + -0.6528 -225.84040324 + -0.6720 -225.84355489 + =========== =================== + +* Number of unique beta determinants 19436 +* Number of unique alpha determinants 19436 + +.. >>>>> [ RES MEM : 9.328854 GB ] [ VIRT MEM : 14.483337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1857.600936 s ] [ CPU TIME: 129201.311171 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2956803329288960 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.3352377687 0.036572 0.208E-01 + 2 -225.4114732935 0.030852 0.110E-02 + 3 -225.4121618099 0.029751 0.402E-04 + 4 -225.4122286344 0.029784 0.786E-06 + 5 -225.4122302903 0.029769 0.298E-07 + 6 -225.4122303482 0.029761 0.947E-09 + 7 -225.4122303501 0.029760 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.469769 GB ] [ VIRT MEM : 14.681339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1880.393475 s ] [ CPU TIME: 130830.854705 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.401066 GB ] [ VIRT MEM : 14.560234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1880.402894 s ] [ CPU TIME: 130831.531505 s ] <<<<< .. + +* Energy of state 1 -225.4122303500769 +* S^2 of state 1 0.2976017069224303E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1883.644331 s ] [ CPU TIME: 130910.701580 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1883.645108 s ] [ CPU TIME: 130910.757867 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4122303500769 + +.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1883.720512 s ] [ CPU TIME: 130916.172470 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1883.721279 s ] [ CPU TIME: 130916.227121 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 322887 +* Number of fragmented tasks 43894 +* Number of threads for PT2 72 +* Memory (Gb) 3.213865059614181 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867 + 4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994 diff --git a/imidazole/cc-pvtz/imidazole.scf.out b/imidazole/cc-pvtz/imidazole.scf.out new file mode 100644 index 0000000..0f052dd --- /dev/null +++ b/imidazole/cc-pvtz/imidazole.scf.out @@ -0,0 +1,465 @@ +Date: 28/10/2020 11:09:58 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.1.29:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032184 s ] [ CPU TIME: 0.037595 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049225 s ] [ CPU TIME: 0.038600 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052070 s ] [ CPU TIME: 0.039517 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056203 s ] [ CPU TIME: 0.040666 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056830 s ] [ CPU TIME: 0.041098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010841 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078170 s ] [ CPU TIME: 0.120257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107462 s ] [ CPU TIME: 1.771735 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011181 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113446 s ] [ CPU TIME: 2.073145 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011196 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117134 s ] [ CPU TIME: 2.298863 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122137 s ] [ CPU TIME: 2.618289 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124983 s ] [ CPU TIME: 2.806208 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128277 s ] [ CPU TIME: 3.023186 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131271 s ] [ CPU TIME: 3.220985 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133833 s ] [ CPU TIME: 3.389823 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141178 s ] [ CPU TIME: 3.883977 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159533 s ] [ CPU TIME: 5.135706 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161634 s ] [ CPU TIME: 5.279979 s ] <<<<< .. + +* mo_num 206 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.287902 s ] [ CPU TIME: 13.941749 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288713 s ] [ CPU TIME: 13.997782 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289499 s ] [ CPU TIME: 14.052141 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298257 s ] [ CPU TIME: 14.653921 s ] <<<<< .. + + AO map initialized : 384490315 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.308502 s ] [ CPU TIME: 15.357433 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.309352 s ] [ CPU TIME: 15.415786 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 2202.68785476685 MB + Number of AO integrals : 191596254 + cpu time : 3476.14520600000 s + wall time : 52.6280848979950 s ( x 66.0511438471977 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071259 GB ] [ VIRT MEM : 7.523701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.661879 s ] [ CPU TIME: 3543.539337 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.675768 s ] [ CPU TIME: 3544.518462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.676240 s ] [ CPU TIME: 3544.552806 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.206080 s ] [ CPU TIME: 3572.109440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.206425 s ] [ CPU TIME: 3572.134770 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087280 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.928730 s ] [ CPU TIME: 3624.001952 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.935344 s ] [ CPU TIME: 3624.477225 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.936893 s ] [ CPU TIME: 3624.588275 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.937691 s ] [ CPU TIME: 3624.645390 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.938454 s ] [ CPU TIME: 3624.699935 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.938883 s ] [ CPU TIME: 3624.730566 s ] <<<<< .. + + Energy of the guess = -208.505276214059 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -223.8419825565 -15.3367063425 0.3658104825 0.0000000000 1 + 2 -224.6040078873 -0.7620253308 0.2518321861 0.0000000000 2 + 3 -224.8860655820 -0.2820576947 0.0238112465 0.0000000000 3 + 4 -224.8934551741 -0.0073895921 0.0173957527 0.0000000000 4 + 5 -224.8945395982 -0.0010844242 0.0047924669 0.0000000000 5 + 6 -224.8947335454 -0.0001939471 0.0024756300 0.0000000000 6 + 7 -224.8947654362 -0.0000318908 0.0013089688 0.0000000000 7 + 8 -224.8947765433 -0.0000111071 0.0004750024 0.0000000000 8 + 9 -224.8947795013 -0.0000029580 0.0003287650 0.0000000000 9 + 10 -224.8947798738 -0.0000003725 0.0003217093 0.5000000000 0 + 11 -224.8947799172 -0.0000000433 0.0001104926 0.2500000000 1 + 12 -224.8947799472 -0.0000000301 0.0000802995 0.1250000000 0 + 13 -224.8947799672 -0.0000000200 0.0000557740 0.0625000000 1 + 14 -224.8947799785 -0.0000000113 0.0000365616 0.0312500000 0 + 15 -224.8947799841 -0.0000000055 0.0000233152 0.0156250000 1 + 16 -224.8947799786 0.0000000055 0.0000351196 0.0312500000 0 + 17 -224.8947799841 -0.0000000055 0.0000237352 0.0156250000 1 + 18 -224.8947799865 -0.0000000024 0.0000142908 0.0078125000 0 + 19 -224.8947799875 -0.0000000010 0.0000094606 0.0039062500 1 + 20 -224.8947799880 -0.0000000004 0.0000055920 0.0019531250 0 + 21 -224.8947799881 -0.0000000002 0.0000036960 0.0009765625 1 + 22 -224.8947799882 -0.0000000001 0.0000022131 0.0004882812 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 2.098995 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.147891 s ] [ CPU TIME: 5863.154453 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6192631586 + 2 -15.5412117837 + 3 -11.2928807379 + 4 -11.2581699009 + 5 -11.2397607386 + 6 -1.3391632336 + 7 -1.1644102175 + 8 -1.0058895819 + 9 -0.8272802677 + 10 -0.7981695334 + 11 -0.7579745994 + 12 -0.6075277602 + 13 -0.6012436007 + 14 -0.5971391722 + 15 -0.5687705077 + 16 -0.4350483711 + 17 -0.3980281615 + 18 -0.3197924866 + 19 0.1290457106 + 20 0.1703382047 + 21 0.1712257409 + 22 0.1817456880 + 23 0.1962222786 + 24 0.2176841546 + 25 0.2887302789 + 26 0.3148148205 + 27 0.3488726835 + 28 0.3512259346 + 29 0.4298703715 + 30 0.4489219619 + 31 0.4648397774 + 32 0.4850885832 + 33 0.4989859357 + 34 0.5264897225 + 35 0.5372549269 + 36 0.5659091767 + 37 0.5850515961 + 38 0.6046379480 + 39 0.6170676742 + 40 0.6563271035 + 41 0.6790790786 + 42 0.7076213771 + 43 0.7172653441 + 44 0.7256076729 + 45 0.7366496033 + 46 0.7620794120 + 47 0.7853045144 + 48 0.7955757746 + 49 0.8445829669 + 50 0.9055980831 + 51 0.9159640788 + 52 0.9255856016 + 53 0.9399575694 + 54 0.9689229078 + 55 1.0179292416 + 56 1.0228214838 + 57 1.0700538584 + 58 1.1489816584 + 59 1.1844835440 + 60 1.1912698443 + 61 1.1952134802 + 62 1.2104547108 + 63 1.2233616363 + 64 1.2465331991 + 65 1.3220722382 + 66 1.3508984083 + 67 1.3700725605 + 68 1.4260579349 + 69 1.4432230698 + 70 1.4919033237 + 71 1.5084894728 + 72 1.5142684998 + 73 1.5752981786 + 74 1.6066547117 + 75 1.6178298401 + 76 1.6801770634 + 77 1.6803153788 + 78 1.7232900048 + 79 1.7451859306 + 80 1.8116756554 + 81 1.8191123666 + 82 1.9020219327 + 83 1.9037319727 + 84 1.9548181776 + 85 2.0293986511 + 86 2.0724912700 + 87 2.1482349530 + 88 2.2156672120 + 89 2.3056851867 + 90 2.3705952040 + 91 2.3984752165 + 92 2.4391636745 + 93 2.4708629779 + 94 2.5980857117 + 95 2.6000216111 + 96 2.7467856866 + 97 2.7831192367 + 98 2.8419588209 + 99 2.8510565536 + 100 2.8991085220 + 101 2.9215974031 + 102 2.9753931705 + 103 3.0313122372 + 104 3.0394193666 + 105 3.0459412379 + 106 3.1385224437 + 107 3.1569529414 + 108 3.1979588787 + 109 3.2001994028 + 110 3.2159886114 + 111 3.2527026699 + 112 3.2666112765 + 113 3.2932754812 + 114 3.2939988228 + 115 3.3230041116 + 116 3.3279881267 + 117 3.3756136550 + 118 3.3788979268 + 119 3.3805460770 + 120 3.4071250386 + 121 3.4115871858 + 122 3.4600025907 + 123 3.4669017914 + 124 3.4812256388 + 125 3.5314813105 + 126 3.5787403756 + 127 3.6001703351 + 128 3.6140581545 + 129 3.6778195774 + 130 3.7149621123 + 131 3.7178486031 + 132 3.7580872070 + 133 3.7664596282 + 134 3.7743154839 + 135 3.8437559970 + 136 3.8834821179 + 137 3.9252679246 + 138 3.9362259135 + 139 3.9525987225 + 140 3.9682094659 + 141 4.0116147750 + 142 4.0461136884 + 143 4.0902461209 + 144 4.1065403854 + 145 4.1518354121 + 146 4.1557635110 + 147 4.1713121932 + 148 4.2330692966 + 149 4.2469331807 + 150 4.2709197373 + 151 4.3466018507 + 152 4.3878786315 + 153 4.4027596967 + 154 4.4422757360 + 155 4.4876905315 + 156 4.5660257935 + 157 4.5661845808 + 158 4.6287329487 + 159 4.6843999003 + 160 4.7488814272 + 161 4.7520489445 + 162 4.8262596953 + 163 4.8464245943 + 164 4.8489702521 + 165 4.9248037398 + 166 5.0517060720 + 167 5.0530603530 + 168 5.0623208704 + 169 5.1097327366 + 170 5.1579415444 + 171 5.1815922296 + 172 5.2126589255 + 173 5.2722724526 + 174 5.2910587799 + 175 5.3422855074 + 176 5.3747293622 + 177 5.3963471459 + 178 5.4209260194 + 179 5.4509654763 + 180 5.4605852350 + 181 5.5072943374 + 182 5.5205603397 + 183 5.5767888935 + 184 5.6738547296 + 185 5.7084926417 + 186 5.7622060309 + 187 5.8452966803 + 188 5.8652745133 + 189 5.9779100549 + 190 6.0282355366 + 191 6.0567123352 + 192 6.1606083462 + 193 6.2344039493 + 194 6.3564408310 + 195 6.4006852771 + 196 6.5344663734 + 197 6.5890586897 + 198 6.6249200231 + 199 6.7825558941 + 200 7.2990994636 + 201 7.3720700821 + 202 9.8876059504 + 203 11.9762357048 + 204 13.0347437787 + 205 14.1376322090 + 206 14.5315949918 +======== ================ + + +.. >>>>> [ RES MEM : 2.099510 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.164451 s ] [ CPU TIME: 5864.341563 s ] <<<<< .. + +* SCF energy -224.8947799881863 + +.. >>>>> [ RES MEM : 2.099564 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.505270 s ] [ CPU TIME: 5885.408557 s ] <<<<< .. + +Wall time: 0:01:30 + diff --git a/imidazole/cc-pvtz/slurm-487477.out b/imidazole/cc-pvtz/slurm-487477.out new file mode 100644 index 0000000..0a5f5b0 --- /dev/null +++ b/imidazole/cc-pvtz/slurm-487477.out @@ -0,0 +1,489 @@ ++ INPUT=imidazole ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 43088 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 43088 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/veril/qp2/external/opam ]] ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++++ true +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 43088 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 43088 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++++ true ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/veril/qp2/include: +++++ [[ -z /tmpdir/veril/qp2/include: ]] +++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 43088 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 43088 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ qp set_file imidazole ++ case $1 in ++ [[ -d imidazole ]] ++ ezfio set_file imidazole ++ case $1 in ++ shift ++ _ezfio_set_file imidazole ++ _require_first_argument imidazole ++ [[ -z imidazole ]] ++ return 0 ++ [[ ! -d imidazole ]] ++ export EZFIO_FILE=imidazole ++ EZFIO_FILE=imidazole ++ _ezfio_info 'Set file imidazole' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ echo True ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants s2_eig ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z imidazole ]] ++ [[ ! -d imidazole ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_run scf imidazole + 0.00 % in 2 seconds +35.97 % in 12 seconds +52.68 % in 22 seconds +69.51 % in 32 seconds +84.96 % in 42 seconds +99.27 % in 52 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_set_frozen_core imidazole ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_run fci imidazole + 0.00 % in 2 seconds +35.67 % in 12 seconds +51.71 % in 22 seconds +68.04 % in 32 seconds +83.69 % in 42 seconds +97.79 % in 52 seconds + 50.00 % in 7 seconds + 16.67 % in 4 seconds + 9.09 % in 3 seconds + 4.76 % in 4 seconds + 2.44 % in 3 seconds + 1.23 % in 4 seconds + 0.62 % in 4 seconds +89.44 % in 14 seconds + 0.31 % in 4 seconds +39.88 % in 14 seconds +81.00 % in 24 seconds + 0.16 % in 4 seconds +16.69 % in 14 seconds +36.19 % in 24 seconds +56.63 % in 34 seconds +78.16 % in 44 seconds + 0.08 % in 4 seconds + 7.65 % in 14 seconds +16.08 % in 24 seconds +25.29 % in 34 seconds + 0.04 % in 5 seconds + 3.08 % in 15 seconds + 7.50 % in 25 seconds +10.78 % in 35 seconds +15.23 % in 45 seconds +19.80 % in 55 seconds +25.07 % in 65 seconds + 0.02 % in 5 seconds + 1.64 % in 15 seconds + 3.30 % in 25 seconds + 4.80 % in 35 seconds + 6.83 % in 45 seconds + 8.71 % in 55 seconds +10.27 % in 65 seconds +12.63 % in 75 seconds +14.53 % in 85 seconds +16.70 % in 95 seconds +18.90 % in 105 seconds +21.25 % in 115 seconds +22.53 % in 125 seconds + 0.01 % in 4 seconds + 0.56 % in 14 seconds + 1.50 % in 24 seconds + 2.50 % in 35 seconds + 3.46 % in 45 seconds + 4.30 % in 55 seconds + 5.31 % in 65 seconds + 6.40 % in 75 seconds + 7.37 % in 85 seconds + 8.24 % in 95 seconds + 9.11 % in 105 seconds +10.25 % in 115 seconds +11.28 % in 125 seconds +12.31 % in 136 seconds +13.20 % in 149 seconds + 0.00 % in 3 seconds + 0.25 % in 13 seconds + 0.59 % in 23 seconds + 1.07 % in 33 seconds + 1.36 % in 43 seconds + 1.82 % in 53 seconds + 2.44 % in 63 seconds + 2.79 % in 73 seconds + 3.33 % in 83 seconds + 3.89 % in 93 seconds + 4.44 % in 103 seconds + 4.81 % in 113 seconds + 5.31 % in 123 seconds + 5.82 % in 133 seconds + 6.28 % in 143 seconds + 6.69 % in 153 seconds + 7.23 % in 163 seconds + 7.61 % in 173 seconds + 7.77 % in 184 seconds + 7.83 % in 195 seconds + 7.85 % in 219 seconds + 0.00 % in 3 seconds + 0.10 % in 13 seconds + 0.28 % in 23 seconds + 0.45 % in 33 seconds + 0.68 % in 43 seconds + 0.84 % in 53 seconds + 1.03 % in 63 seconds + 1.27 % in 74 seconds + 1.50 % in 84 seconds + 1.72 % in 94 seconds + 2.03 % in 104 seconds + 2.26 % in 114 seconds + 2.45 % in 124 seconds + 2.69 % in 134 seconds + 2.88 % in 144 seconds + 3.12 % in 154 seconds + 3.39 % in 164 seconds + 3.60 % in 174 seconds + 3.83 % in 184 seconds + 4.06 % in 194 seconds + 4.35 % in 204 seconds + 4.61 % in 214 seconds + 4.83 % in 224 seconds + 5.09 % in 234 seconds + 5.34 % in 244 seconds + 5.61 % in 254 seconds + 5.86 % in 264 seconds + 6.13 % in 274 seconds + 6.37 % in 284 seconds + 6.63 % in 294 seconds + 6.91 % in 304 seconds + 7.18 % in 314 seconds + 7.43 % in 324 seconds + 7.75 % in 334 seconds + 7.97 % in 344 seconds + 8.14 % in 355 seconds + 8.25 % in 369 seconds + 8.27 % in 382 seconds + 0.00 % in 5 seconds + 0.07 % in 15 seconds + 0.16 % in 25 seconds + 0.23 % in 35 seconds + 0.33 % in 45 seconds + 0.41 % in 56 seconds + 0.52 % in 66 seconds + 0.68 % in 76 seconds + 0.78 % in 86 seconds + 0.87 % in 96 seconds + 0.97 % in 106 seconds + 1.12 % in 116 seconds + 1.21 % in 126 seconds + 1.33 % in 136 seconds + 1.42 % in 146 seconds + 1.56 % in 156 seconds + 1.65 % in 166 seconds + 1.75 % in 176 seconds + 1.90 % in 187 seconds + 2.02 % in 197 seconds + 2.14 % in 207 seconds + 2.30 % in 218 seconds + 2.42 % in 228 seconds + 2.55 % in 238 seconds + 2.68 % in 250 seconds + 2.82 % in 260 seconds + 2.92 % in 270 seconds + 3.04 % in 280 seconds + 3.19 % in 290 seconds + 3.30 % in 300 seconds + 3.38 % in 310 seconds + 3.51 % in 320 seconds + 3.63 % in 330 seconds + 3.74 % in 340 seconds + 3.89 % in 350 seconds + 4.02 % in 360 seconds + 4.16 % in 370 seconds + 4.27 % in 380 seconds + 4.41 % in 390 seconds + 4.56 % in 400 seconds + 4.68 % in 410 seconds + 4.82 % in 420 seconds + 4.95 % in 430 seconds + 5.07 % in 440 seconds + 5.17 % in 450 seconds + 5.32 % in 460 seconds + 5.42 % in 470 seconds + 5.54 % in 481 seconds + 5.69 % in 491 seconds + 5.82 % in 501 seconds + 5.92 % in 511 seconds + 6.03 % in 521 seconds + 6.06 % in 532 seconds + 6.09 % in 546 seconds + 6.12 % in 587 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 3 seconds + 0.02 % in 13 seconds + 0.05 % in 23 seconds + 0.10 % in 33 seconds + 0.16 % in 43 seconds + 0.19 % in 56 seconds + 0.24 % in 66 seconds + 0.29 % in 76 seconds + 0.33 % in 86 seconds + 0.39 % in 96 seconds + 0.45 % in 106 seconds + 0.50 % in 116 seconds + 0.55 % in 126 seconds + 0.59 % in 136 seconds + 0.65 % in 146 seconds + 0.72 % in 156 seconds + 0.76 % in 167 seconds + 0.82 % in 177 seconds + 0.87 % in 187 seconds + 0.92 % in 197 seconds + 0.95 % in 207 seconds + 1.01 % in 218 seconds + 1.09 % in 228 seconds + 1.15 % in 238 seconds + 1.20 % in 249 seconds + 1.26 % in 259 seconds