From 548dd4bbbbc39a60f765238d3639d69204888e3d Mon Sep 17 00:00:00 2001 From: 2487 Date: Tue, 3 Nov 2020 22:26:03 +0100 Subject: [PATCH] benzene --- benzene/cc-pvdz/benzene.fci.out | 3937 +-- benzene/cc-pvdz/benzene.natorb.out | 245 - benzene/cc-pvdz/benzene.nofci.out | 4578 --- benzene/cc-pvdz/benzene.scf.out | 481 +- benzene/cc-pvdz/benzene.xyz | 24 +- benzene/cc-pvdz/slurm-485510.out | 35972 ------------------- benzene/cc-pvdz/slurm-490111.out | 2656 ++ benzene/cc-pvtz/benzene.fc.out | 5 + benzene/cc-pvtz/benzene.fci.out | 3315 ++ benzene/cc-pvtz/benzene.scf.out | 759 +- benzene/cc-pvtz/benzene.xyz | 24 +- benzene/cc-pvtz/slurm-486690.out | 50874 --------------------------- benzene/cc-pvtz/slurm-490112.out | 2476 ++ furan/cc-pvtz/furan.nofci.out | 2 + furan/cc-pvtz/slurm-485509.out | 1345 + 15 files changed, 12239 insertions(+), 94454 deletions(-) delete mode 100644 benzene/cc-pvdz/benzene.natorb.out delete mode 100644 benzene/cc-pvdz/benzene.nofci.out delete mode 100644 benzene/cc-pvdz/slurm-485510.out create mode 100644 benzene/cc-pvdz/slurm-490111.out create mode 100644 benzene/cc-pvtz/benzene.fc.out create mode 100644 benzene/cc-pvtz/benzene.fci.out delete mode 100644 benzene/cc-pvtz/slurm-486690.out create mode 100644 benzene/cc-pvtz/slurm-490112.out diff --git a/benzene/cc-pvdz/benzene.fci.out b/benzene/cc-pvdz/benzene.fci.out index 0feeb40..17e1f8d 100644 --- a/benzene/cc-pvdz/benzene.fci.out +++ b/benzene/cc-pvdz/benzene.fci.out @@ -1,4 +1,4 @@ -Date: 24/10/2020 12:23:30 +Date: 03/11/2020 15:16:14 =============== Quantum Package =============== @@ -9,80 +9,80 @@ Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene -Task server running : tcp://172.28.1.114:41279 +Task server running : tcp://172.28.1.77:41279 * mo_num 114 .. >>>>> [ IO READ: mo_class ] <<<<< .. -.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.022223 s ] [ CPU TIME: 1.206902 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023403 s ] [ CPU TIME: 1.374910 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.037304 s ] [ CPU TIME: 1.959963 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041538 s ] [ CPU TIME: 2.352565 s ] <<<<< .. * N_int 2 MO map initialized: 21487290 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.048208 s ] [ CPU TIME: 2.505745 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063094 s ] [ CPU TIME: 3.519336 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.050177 s ] [ CPU TIME: 2.604758 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072934 s ] [ CPU TIME: 4.078804 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: ao_power ] <<<<< .. -.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.063908 s ] [ CPU TIME: 3.285688 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089917 s ] [ CPU TIME: 5.031005 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.067623 s ] [ CPU TIME: 3.510860 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092900 s ] [ CPU TIME: 5.215338 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. -.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.072879 s ] [ CPU TIME: 3.817041 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097317 s ] [ CPU TIME: 5.475566 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. -.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.077235 s ] [ CPU TIME: 4.063409 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101191 s ] [ CPU TIME: 5.696510 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. -.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.081541 s ] [ CPU TIME: 4.329864 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113750 s ] [ CPU TIME: 6.531754 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.082714 s ] [ CPU TIME: 4.404233 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115081 s ] [ CPU TIME: 6.620464 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.021679 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.202396 s ] [ CPU TIME: 11.137991 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021629 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199907 s ] [ CPU TIME: 11.286394 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. -.. >>>>> [ RES MEM : 0.021820 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.210955 s ] [ CPU TIME: 11.669112 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021778 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203292 s ] [ CPU TIME: 11.514136 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. -.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.215166 s ] [ CPU TIME: 11.930574 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021805 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208505 s ] [ CPU TIME: 11.865118 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.218166 s ] [ CPU TIME: 12.117601 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211418 s ] [ CPU TIME: 12.064100 s ] <<<<< .. Nuclear Coordinates (Angstroms) @@ -91,26 +91,26 @@ Nuclear Coordinates (Angstroms) ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ -C 6.000000 0.000000 0.736881 0.000000 -C 6.000000 -0.638158 0.368441 0.000000 -C 6.000000 -0.638158 -0.368441 0.000000 -C 6.000000 0.000000 -0.736881 0.000000 -C 6.000000 0.638158 -0.368441 0.000000 -C 6.000000 0.638158 0.368441 0.000000 -H 1.000000 -1.133348 0.654339 0.000000 -H 1.000000 -1.133348 -0.654339 0.000000 -H 1.000000 0.000000 -1.308677 0.000000 -H 1.000000 1.133348 -0.654339 0.000000 -H 1.000000 1.133348 0.654339 0.000000 -H 1.000000 0.000000 1.308677 0.000000 +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: - Size of AO map : 163.234077453613 MB - Number of AO integrals : 13834782 - cpu time : 606.640856000000 s - wall time : 9.67533707618713 s ( x 62.6997128082555 ) + Size of AO map : 160.661808013916 MB + Number of AO integrals : 13722502 + cpu time : 526.339533000000 s + wall time : 8.40521287918091 s ( x 62.6206070644212 ) AO -> MO integrals transformation --------------------------------- @@ -118,161 +118,162 @@ H 1.000000 0.000000 1.308677 0.000000 Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.179939 GB ] [ VIRT MEM : 5.309246 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9.793299 s ] [ CPU TIME: 611.490287 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.176952 GB ] [ VIRT MEM : 5.308308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.560134 s ] [ CPU TIME: 533.406875 s ] <<<<< .. Buffers : 51.06487 MB / core - 5.833333 % in 5.47529196739197 s 239.675399780273 MB + 11.66667 % in 3.24618816375732 s 37.6703948974609 MB + 66.66666 % in 5.58251118659973 s 220.511104583740 MB Molecular integrals provided: - Size of MO map 238.153545379639 MB - Number of MO integrals: 12399421 - cpu time : 459.527020000000 s - wall time : 7.97700095176697 s ( x 57.6064893032527 ) + Size of MO map 220.291206359863 MB + Number of MO integrals: 11326331 + cpu time : 436.817779000000 s + wall time : 7.42410802841187 s ( x 58.8377455349935 ) .. >>>>> [ IO READ: n_states ] <<<<< .. -.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.737784 s ] [ CPU TIME: 1070.742535 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.886833 GB ] [ VIRT MEM : 6.078365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.960492 s ] [ CPU TIME: 970.885428 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. -.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.739599 s ] [ CPU TIME: 1070.868067 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.886833 GB ] [ VIRT MEM : 6.078365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.976921 s ] [ CPU TIME: 972.032922 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.751974 s ] [ CPU TIME: 1071.731832 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.887550 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.999558 s ] [ CPU TIME: 973.614981 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.752747 s ] [ CPU TIME: 1071.786431 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.887550 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.000318 s ] [ CPU TIME: 973.668743 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. -.. >>>>> [ RES MEM : 0.967587 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.760434 s ] [ CPU TIME: 1072.328494 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.890568 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.026057 s ] [ CPU TIME: 975.471109 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.781490 s ] [ CPU TIME: 1073.778055 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.890804 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.056847 s ] [ CPU TIME: 977.601986 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. -.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.782260 s ] [ CPU TIME: 1073.832702 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.890804 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.057668 s ] [ CPU TIME: 977.659865 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. -.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.162537 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.783550 s ] [ CPU TIME: 1073.917214 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.891056 GB ] [ VIRT MEM : 6.085262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.058777 s ] [ CPU TIME: 977.737809 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. -.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.786202 s ] [ CPU TIME: 1074.101235 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.061562 s ] [ CPU TIME: 977.920793 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. -.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.787054 s ] [ CPU TIME: 1074.161315 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.062410 s ] [ CPU TIME: 977.980672 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.788979 s ] [ CPU TIME: 1074.296264 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.075594 s ] [ CPU TIME: 978.901864 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. -.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.789735 s ] [ CPU TIME: 1074.349616 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.076436 s ] [ CPU TIME: 978.961207 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 2.313694 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.552442 s ] [ CPU TIME: 1120.333081 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.236237 GB ] [ VIRT MEM : 8.006191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.928635 s ] [ CPU TIME: 1028.304473 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 2.313946 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.569986 s ] [ CPU TIME: 1120.847619 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.236488 GB ] [ VIRT MEM : 8.006191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.953543 s ] [ CPU TIME: 1028.533772 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.609756 s ] [ CPU TIME: 1122.259319 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.238621 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.983850 s ] [ CPU TIME: 1029.722032 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.611298 s ] [ CPU TIME: 1122.366335 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.238621 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.985320 s ] [ CPU TIME: 1029.824584 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.631155 s ] [ CPU TIME: 1123.711040 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239090 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.009938 s ] [ CPU TIME: 1031.502414 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.633460 s ] [ CPU TIME: 1123.870371 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239090 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.025117 s ] [ CPU TIME: 1032.547510 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.641543 s ] [ CPU TIME: 1124.432937 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.046115 s ] [ CPU TIME: 1034.012183 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.642309 s ] [ CPU TIME: 1124.486500 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.046943 s ] [ CPU TIME: 1034.071251 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.643465 s ] [ CPU TIME: 1124.566335 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.058273 s ] [ CPU TIME: 1034.862716 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.644569 s ] [ CPU TIME: 1124.642724 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.061390 s ] [ CPU TIME: 1035.080979 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.644927 s ] [ CPU TIME: 1124.668072 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.061758 s ] [ CPU TIME: 1035.107321 s ] <<<<< .. -* Nuclear repulsion energy 385.2770194060182 +* Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. -.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.646025 s ] [ CPU TIME: 1124.743899 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.062973 s ] [ CPU TIME: 1035.192329 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. -.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.654381 s ] [ CPU TIME: 1125.324683 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.071534 s ] [ CPU TIME: 1035.798596 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. -.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.655152 s ] [ CPU TIME: 1125.378896 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.072371 s ] [ CPU TIME: 1035.858462 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.671332 s ] [ CPU TIME: 1126.493879 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.084519 s ] [ CPU TIME: 1036.719388 s ] <<<<< .. Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.323746 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.689400 s ] [ CPU TIME: 1127.768428 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245075 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.111594 s ] [ CPU TIME: 1038.636667 s ] <<<<< .. -* Energy of state 1 -216.8070221366482 +* Energy of state 1 -230.7222449860344 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- @@ -280,36 +281,36 @@ H 1.000000 0.000000 1.308677 0.000000 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. -.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.735519 s ] [ CPU TIME: 1131.024369 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.075661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.154076 s ] [ CPU TIME: 1041.650359 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. -.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.736384 s ] [ CPU TIME: 1131.085567 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.075661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.154990 s ] [ CPU TIME: 1041.716278 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. -.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.738551 s ] [ CPU TIME: 1131.239115 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.155967 s ] [ CPU TIME: 1041.786110 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.739023 s ] [ CPU TIME: 1131.272939 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.156379 s ] [ CPU TIME: 1041.815718 s ] <<<<< .. * Number of generators 1 -.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.739421 s ] [ CPU TIME: 1131.300589 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.156775 s ] [ CPU TIME: 1041.844425 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8070221366482 +* PT2 Energy denominator -230.7222449860344 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 108 @@ -335,17 +336,17 @@ H 1.000000 0.000000 1.308677 0.000000 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. -.. >>>>> [ RES MEM : 2.326042 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.775317 s ] [ CPU TIME: 1133.185429 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.248676 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.185090 s ] [ CPU TIME: 1043.242349 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. -.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.681341 s ] [ CPU TIME: 1146.543416 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.248917 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.067252 s ] [ CPU TIME: 1056.990464 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.686768 s ] [ CPU TIME: 1146.912008 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.249130 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.081110 s ] [ CPU TIME: 1057.916283 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 @@ -357,14 +358,14 @@ H 1.000000 0.000000 1.308677 0.000000 # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.727730 s ] [ CPU TIME: 1149.811728 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.249165 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.120754 s ] [ CPU TIME: 1060.645920 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.3834801140201536E-10 +* Correlation ratio 0.8412573702651515E-11 Summary at N_det = 5 ----------------------------------- @@ -372,12 +373,12 @@ Summary at N_det = 5 # ============ ============================= State 1 # ============ ============================= -# E -216.80702214 -# PT2 -0.75894505 0.00000000 -# rPT2 -0.63220275 0.00000000 +# E -230.72224499 +# PT2 -0.96184102 0.00000000 +# rPT2 -0.63853266 0.00000000 # -# E+PT2 -217.56596718 0.00000000 -# E+rPT2 -217.43922488 0.00000000 +# E+PT2 -231.68408601 0.00000000 +# E+rPT2 -231.36077765 0.00000000 # ============ ============================= N_det = 5 @@ -385,19 +386,19 @@ Summary at N_det = 5 * State 1 < S^2 > = 0.000000000000000E+000 - E = -216.807022136648 - Variance = 3.68741675394385 - PT norm = 0.447746916161637 - PT2 = -0.758945047137111 - rPT2 = -0.632202746813902 - E+PT2 = -217.565967183785 +/- 0.000000000000000E+000 - E+rPT2 = -217.439224883462 +/- 0.000000000000000E+000 + E = -230.722244986034 + Variance = 2.42132290622903 + PT norm = 0.711568821311507 + PT2 = -0.961841024751565 + rPT2 = -0.638532662199214 + E+PT2 = -231.684086010786 +/- 0.000000000000000E+000 + E+rPT2 = -231.360777648234 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.729485 s ] [ CPU TIME: 1149.937648 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.249165 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.122839 s ] [ CPU TIME: 1060.791256 s ] <<<<< .. Energy components ================= @@ -411,35 +412,35 @@ Summary at N_det = 5 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.16762868308 - Vee = 441.561003175292 + Vnn = 203.879818974540 + Ven = -944.698733598574 + Vee = 279.548305356343 Vecp = 0.000000000000000E+000 - T = 273.522583965117 + T = 230.548364281657 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.748620 s ] [ CPU TIME: 1151.287630 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.141703 s ] [ CPU TIME: 1062.081466 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.751978 s ] [ CPU TIME: 1151.518044 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.144932 s ] [ CPU TIME: 1062.299738 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.755146 s ] [ CPU TIME: 1151.735829 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.148026 s ] [ CPU TIME: 1062.506262 s ] <<<<< .. Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.330688 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.778561 s ] [ CPU TIME: 1153.372196 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250504 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.172352 s ] [ CPU TIME: 1064.160727 s ] <<<<< .. -* Energy of state 1 -216.8115185221154 -* S^2 of state 1 0.3280487733987781E-02 +* Energy of state 1 -230.7474904188483 +* S^2 of state 1 0.3150263083799097E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 @@ -448,26 +449,26 @@ Summary at N_det = 5 # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.826426 s ] [ CPU TIME: 1156.761973 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.225429 s ] [ CPU TIME: 1067.836447 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.826814 s ] [ CPU TIME: 1156.790720 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.225831 s ] [ CPU TIME: 1067.865339 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8115185221154 +* PT2 Energy denominator -230.7474904188483 -.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.833065 s ] [ CPU TIME: 1157.238874 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.254192 GB ] [ VIRT MEM : 8.092369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.232137 s ] [ CPU TIME: 1068.311164 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.833466 s ] [ CPU TIME: 1157.267682 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.254192 GB ] [ VIRT MEM : 8.092369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.232534 s ] [ CPU TIME: 1068.339909 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 @@ -479,19 +480,19 @@ Summary at N_det = 5 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 4 -217.5618997123 0.00 3.6716165064 0.1959295892 0.5381 + 4 -231.6459941589 0.00 2.3833542229 0.4146047574 0.5262 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.390377 s ] [ CPU TIME: 1173.582172 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257755 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.776112 s ] [ CPU TIME: 1084.637325 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.390767 s ] [ CPU TIME: 1173.610119 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257755 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.776505 s ] [ CPU TIME: 1084.666263 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 @@ -499,7 +500,7 @@ Summary at N_det = 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.7115183081566548E-02 +* Correlation ratio 0.3822703473192753E-01 Summary at N_det = 5 ----------------------------------- @@ -507,26 +508,26 @@ Summary at N_det = 5 # ============ ============================= State 1 # ============ ============================= -# E -216.81151852 -# PT2 -0.75038119 0.00000000 -# rPT2 -0.62744596 0.00000000 +# E -230.74749042 +# PT2 -0.89850374 0.00000000 +# rPT2 -0.63516239 0.00000000 # -# E+PT2 -217.56189971 0.00000000 -# E+rPT2 -217.43896448 0.00000000 +# E+PT2 -231.64599416 0.00000000 +# E+rPT2 -231.38265281 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 - < S^2 > = 3.280487733987781E-003 - E = -216.811518522115 - Variance = 3.67161650644690 - PT norm = 0.442639344374302 - PT2 = -0.750381190231967 - rPT2 = -0.627445960879171 - E+PT2 = -217.561899712347 +/- 0.000000000000000E+000 - E+rPT2 = -217.438964482995 +/- 0.000000000000000E+000 + < S^2 > = 3.150263083799097E-002 + E = -230.747490418848 + Variance = 2.38335422292131 + PT norm = 0.643898095475836 + PT2 = -0.898503740036389 + rPT2 = -0.635162391023527 + E+PT2 = -231.645994158885 +/- 0.000000000000000E+000 + E+rPT2 = -231.382652809872 +/- 0.000000000000000E+000 ----- Energy components @@ -535,11 +536,11 @@ Summary at N_det = 5 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.13604666421 - Vee = 441.526930278045 + Vnn = 203.879818974540 + Ven = -944.643149711490 + Vee = 279.457949029589 Vecp = 0.000000000000000E+000 - T = 273.520578458036 + T = 230.557891288513 @@ -552,44 +553,44 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6322 -217.40461624 + -0.6385 -235.50525282 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.337273 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.430702 s ] [ CPU TIME: 1176.361271 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257774 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.817119 s ] [ CPU TIME: 1087.492733 s ] <<<<< .. -* Energy of state 1 -216.8162670400654 -* S^2 of state 1 0.8297859230597036E-02 +* Energy of state 1 -230.7576173944589 +* S^2 of state 1 0.5707530517771376E-02 * Saved determinants 10 -------------------------------------------------------------------------------- -* Number of unique beta determinants 6 +* Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.481706 s ] [ CPU TIME: 1179.940249 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.868339 s ] [ CPU TIME: 1091.069098 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.482095 s ] [ CPU TIME: 1179.968391 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.868725 s ] [ CPU TIME: 1091.096941 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8162670400654 +* PT2 Energy denominator -230.7576173944589 -.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.485791 s ] [ CPU TIME: 1180.229769 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.872438 s ] [ CPU TIME: 1091.359231 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.486178 s ] [ CPU TIME: 1180.257498 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.872820 s ] [ CPU TIME: 1091.386562 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 @@ -601,19 +602,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 9 -217.5566552439 0.00 3.6525771366 0.1909485713 0.5929 + 9 -231.6346209061 0.00 2.3688591595 0.3863886505 0.5302 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.099385 s ] [ CPU TIME: 1199.483113 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257980 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.418909 s ] [ CPU TIME: 1109.273762 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.099758 s ] [ CPU TIME: 1199.511587 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.257980 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.419305 s ] [ CPU TIME: 1109.302557 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 @@ -621,7 +622,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.1465295164676987E-01 +* Correlation ratio 0.5295637837066384E-01 Summary at N_det = 10 ----------------------------------- @@ -629,26 +630,26 @@ Summary at N_det = 10 # ============ ============================= State 1 # ============ ============================= -# E -216.81626704 -# PT2 -0.74038820 0.00000000 -# rPT2 -0.62167941 0.00000000 +# E -230.75761739 +# PT2 -0.87700351 0.00000000 +# rPT2 -0.63258128 0.00000000 # -# E+PT2 -217.55665524 0.00000000 -# E+rPT2 -217.43794645 0.00000000 +# E+PT2 -231.63462091 0.00000000 +# E+rPT2 -231.39019868 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 - < S^2 > = 8.297859230597036E-003 - E = -216.816267040065 - Variance = 3.65257713663556 - PT norm = 0.436976625543271 - PT2 = -0.740388203812544 - rPT2 = -0.621679408895277 - E+PT2 = -217.556655243878 +/- 0.000000000000000E+000 - E+rPT2 = -217.437946448961 +/- 0.000000000000000E+000 + < S^2 > = 5.707530517771376E-003 + E = -230.757617394459 + Variance = 2.36885915949673 + PT norm = 0.621601681538177 + PT2 = -0.877003511591291 + rPT2 = -0.632581283235864 + E+PT2 = -231.634620906050 +/- 0.000000000000000E+000 + E+rPT2 = -231.390198677695 +/- 0.000000000000000E+000 ----- Energy components @@ -657,11 +658,11 @@ Summary at N_det = 10 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.13667585976 - Vee = 441.518682648217 + Vnn = 203.879818974540 + Ven = -944.625989177440 + Vee = 279.427032761612 Vecp = 0.000000000000000E+000 - T = 273.524706765461 + T = 230.561520046830 @@ -674,45 +675,45 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6274 -217.32819442 - -0.6322 -217.36132058 + -0.6352 -233.23954986 + -0.6385 -234.56806933 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.337692 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.256561 s ] [ CPU TIME: 1210.594975 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.258022 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.459423 s ] [ CPU TIME: 1112.130708 s ] <<<<< .. -* Energy of state 1 -216.8245260874892 -* S^2 of state 1 0.8604678927249223E-02 +* Energy of state 1 -230.7706148113749 +* S^2 of state 1 0.1045400176313308E-01 * Saved determinants 20 -------------------------------------------------------------------------------- -* Number of unique beta determinants 12 +* Number of unique beta determinants 13 * Number of unique alpha determinants 12 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.304307 s ] [ CPU TIME: 1213.965043 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.510400 s ] [ CPU TIME: 1115.727414 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.304713 s ] [ CPU TIME: 1213.994332 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.510787 s ] [ CPU TIME: 1115.755638 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8245260874892 +* PT2 Energy denominator -230.7706148113749 -.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.308339 s ] [ CPU TIME: 1214.254285 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.514428 s ] [ CPU TIME: 1116.016493 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.308733 s ] [ CPU TIME: 1214.282803 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.514809 s ] [ CPU TIME: 1116.044204 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 @@ -724,19 +725,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 19 -217.5506195640 0.00 3.6258216271 0.1836700982 0.6160 + 19 -231.6187234600 0.00 2.3428661600 0.3603754574 0.9040 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.941365 s ] [ CPU TIME: 1237.586125 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.259098 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.436162 s ] [ CPU TIME: 1140.274946 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.941758 s ] [ CPU TIME: 1237.613594 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.259098 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.436590 s ] [ CPU TIME: 1140.305172 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 @@ -744,7 +745,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2774311701445381E-01 +* Correlation ratio 0.7199958388179557E-01 Summary at N_det = 20 ----------------------------------- @@ -752,26 +753,26 @@ Summary at N_det = 20 # ============ ============================= State 1 # ============ ============================= -# E -216.82452609 -# PT2 -0.72609348 0.00000000 -# rPT2 -0.61342555 0.00000000 +# E -230.77061481 +# PT2 -0.84810865 0.00000000 +# rPT2 -0.62343719 0.00000000 # -# E+PT2 -217.55061956 0.00000000 -# E+rPT2 -217.43795163 0.00000000 +# E+PT2 -231.61872346 0.00000000 +# E+rPT2 -231.39405200 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 - < S^2 > = 8.604678927249223E-003 - E = -216.824526087489 - Variance = 3.62582162706736 - PT norm = 0.428567495452285 - PT2 = -0.726093476493003 - rPT2 = -0.613425546208173 - E+PT2 = -217.550619563982 +/- 0.000000000000000E+000 - E+rPT2 = -217.437951633697 +/- 0.000000000000000E+000 + < S^2 > = 1.045400176313308E-002 + E = -230.770614811375 + Variance = 2.34286616000300 + PT norm = 0.600312799631751 + PT2 = -0.848108648580354 + rPT2 = -0.623437187113199 + E+PT2 = -231.618723459955 +/- 0.000000000000000E+000 + E+rPT2 = -231.394051998488 +/- 0.000000000000000E+000 ----- Energy components @@ -780,11 +781,11 @@ Summary at N_det = 20 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.13796559742 - Vee = 441.505392274269 + Vnn = 203.879818974540 + Ven = -944.658215064840 + Vee = 279.414705029924 Vecp = 0.000000000000000E+000 - T = 273.531027829643 + T = 230.593076249001 @@ -797,46 +798,46 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6217 -217.43833696 - -0.6274 -217.39655391 - -0.6322 -217.39187589 + -0.6326 -231.65676834 + -0.6352 -231.91034374 + -0.6385 -232.56453578 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.338867 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.983494 s ] [ CPU TIME: 1240.425724 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260075 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.481350 s ] [ CPU TIME: 1143.350675 s ] <<<<< .. -* Energy of state 1 -216.8326302845546 -* S^2 of state 1 0.8714893429389999E-02 +* Energy of state 1 -230.7819024213635 +* S^2 of state 1 0.9581374521821293E-02 * Saved determinants 40 -------------------------------------------------------------------------------- -* Number of unique beta determinants 28 -* Number of unique alpha determinants 28 +* Number of unique beta determinants 22 +* Number of unique alpha determinants 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.037362 s ] [ CPU TIME: 1244.173336 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.532459 s ] [ CPU TIME: 1146.816108 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.037758 s ] [ CPU TIME: 1244.202065 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.532856 s ] [ CPU TIME: 1146.844246 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8326302845546 +* PT2 Energy denominator -230.7819024213635 -.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.041750 s ] [ CPU TIME: 1244.484495 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.536802 s ] [ CPU TIME: 1147.119096 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.042135 s ] [ CPU TIME: 1244.512218 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.537212 s ] [ CPU TIME: 1147.147706 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 @@ -848,19 +849,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 39 -217.5458459164 0.00 3.5920309319 0.1784711415 0.7992 + 39 -231.6083703664 0.00 2.3188783793 0.3435454872 0.6943 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.858945 s ] [ CPU TIME: 1283.464202 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260166 GB ] [ VIRT MEM : 8.110405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.247786 s ] [ CPU TIME: 1181.620521 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.859324 s ] [ CPU TIME: 1283.487310 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.260166 GB ] [ VIRT MEM : 8.110405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.248183 s ] [ CPU TIME: 1181.645376 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 @@ -868,7 +869,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.4059551121097969E-01 +* Correlation ratio 0.8840797756968451E-01 Summary at N_det = 40 ----------------------------------- @@ -876,26 +877,26 @@ Summary at N_det = 40 # ============ ============================= State 1 # ============ ============================= -# E -216.83263028 -# PT2 -0.71321563 0.00000000 -# rPT2 -0.60520416 0.00000000 +# E -230.78190242 +# PT2 -0.82646794 0.00000000 +# rPT2 -0.61513953 0.00000000 # -# E+PT2 -217.54584592 0.00000000 -# E+rPT2 -217.43783444 0.00000000 +# E+PT2 -231.60837037 0.00000000 +# E+rPT2 -231.39704196 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 - < S^2 > = 8.714893429389999E-003 - E = -216.832630284555 - Variance = 3.59203093187792 - PT norm = 0.422458449414656 - PT2 = -0.713215631807318 - rPT2 = -0.605204155369053 - E+PT2 = -217.545845916362 +/- 0.000000000000000E+000 - E+rPT2 = -217.437834439924 +/- 0.000000000000000E+000 + < S^2 > = 9.581374521821293E-003 + E = -230.781902421363 + Variance = 2.31887837933880 + PT norm = 0.586127534933224 + PT2 = -0.826467944991018 + rPT2 = -0.615139534061601 + E+PT2 = -231.608370366354 +/- 0.000000000000000E+000 + E+rPT2 = -231.397041955425 +/- 0.000000000000000E+000 ----- Energy components @@ -904,11 +905,11 @@ Summary at N_det = 40 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.12373052602 - Vee = 441.480470241993 + Vnn = 203.879818974540 + Ven = -944.693712172677 + Vee = 279.415768814470 Vecp = 0.000000000000000E+000 - T = 273.533610593457 + T = 230.616221962304 @@ -921,47 +922,47 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6134 -217.42920741 - -0.6217 -217.43374332 - -0.6274 -217.41202238 - -0.6322 -217.40559235 + -0.6234 -231.61869990 + -0.6326 -231.63878784 + -0.6352 -231.77919867 + -0.6385 -232.15065862 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.339909 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.901392 s ] [ CPU TIME: 1286.208399 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.261776 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.294476 s ] [ CPU TIME: 1184.762073 s ] <<<<< .. -* Energy of state 1 -216.8418267624046 -* S^2 of state 1 0.4849839632452892E-02 +* Energy of state 1 -230.7927647271020 +* S^2 of state 1 0.2170015478172799E-01 * Saved determinants 80 -------------------------------------------------------------------------------- -* Number of unique beta determinants 40 -* Number of unique alpha determinants 41 +* Number of unique beta determinants 39 +* Number of unique alpha determinants 39 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.950067 s ] [ CPU TIME: 1289.568896 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.346230 s ] [ CPU TIME: 1188.367736 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.950490 s ] [ CPU TIME: 1289.598952 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.346631 s ] [ CPU TIME: 1188.396505 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8418267624046 +* PT2 Energy denominator -230.7927647271020 -.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.954263 s ] [ CPU TIME: 1289.865818 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.350314 s ] [ CPU TIME: 1188.659910 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.954655 s ] [ CPU TIME: 1289.893618 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.350697 s ] [ CPU TIME: 1188.687699 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 @@ -973,20 +974,20 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 73 -217.5319568354 0.638E-02 3.5834168369 0.1682058800 1.2643 - 79 -217.5405977777 0.00 3.5531100253 0.1729105421 1.3104 + 72 -231.5855773082 0.946E-02 2.2916459201 0.3206419097 1.2331 + 78 -231.5987675020 0.00 2.2925619960 0.3294260164 1.2998 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.281984 s ] [ CPU TIME: 1365.079162 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.262547 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.666876 s ] [ CPU TIME: 1264.767902 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.282381 s ] [ CPU TIME: 1365.106869 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.262547 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.667267 s ] [ CPU TIME: 1264.794817 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 @@ -994,7 +995,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.5519613128111774E-01 +* Correlation ratio 0.1041960635837829 Summary at N_det = 80 ----------------------------------- @@ -1002,26 +1003,26 @@ Summary at N_det = 80 # ============ ============================= State 1 # ============ ============================= -# E -216.84182676 -# PT2 -0.69877102 0.00000000 -# rPT2 -0.59575815 0.00000000 +# E -230.79276473 +# PT2 -0.80600277 0.00000000 +# rPT2 -0.60627877 0.00000000 # -# E+PT2 -217.54059778 0.00000000 -# E+rPT2 -217.43758491 0.00000000 +# E+PT2 -231.59876750 0.00000000 +# E+rPT2 -231.39904350 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 - < S^2 > = 4.849839632452892E-003 - E = -216.841826762405 - Variance = 3.55311002525041 - PT norm = 0.415825134088933 - PT2 = -0.698771015287856 - rPT2 = -0.595758150500452 - E+PT2 = -217.540597777692 +/- 0.000000000000000E+000 - E+rPT2 = -217.437584912905 +/- 0.000000000000000E+000 + < S^2 > = 2.170015478172799E-002 + E = -230.792764727102 + Variance = 2.29256199602685 + PT norm = 0.573956458591145 + PT2 = -0.806002774849515 + rPT2 = -0.606278773644949 + E+PT2 = -231.598767501951 +/- 0.000000000000000E+000 + E+rPT2 = -231.399043500747 +/- 0.000000000000000E+000 ----- Energy components @@ -1030,11 +1031,11 @@ Summary at N_det = 80 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.09803722782 - Vee = 441.444360710227 + Vnn = 203.879818974540 + Ven = -944.757270601835 + Vee = 279.438650839066 Vecp = 0.000000000000000E+000 - T = 273.534830349167 + T = 230.646036061127 @@ -1047,48 +1048,48 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6052 -217.42184728 - -0.6134 -217.42515220 - -0.6217 -217.42920126 - -0.6274 -217.41707439 - -0.6322 -217.41193006 + -0.6151 -231.53599500 + -0.6234 -231.57515468 + -0.6326 -231.60490939 + -0.6352 -231.69950575 + -0.6385 -231.94695979 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.342609 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.335045 s ] [ CPU TIME: 1368.639072 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.263138 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.722903 s ] [ CPU TIME: 1268.554588 s ] <<<<< .. -* Energy of state 1 -216.8541753853227 -* S^2 of state 1 0.8613960399410567E-02 +* Energy of state 1 -230.8077463585134 +* S^2 of state 1 0.2061037831039207E-01 * Saved determinants 160 -------------------------------------------------------------------------------- -* Number of unique beta determinants 76 +* Number of unique beta determinants 77 * Number of unique alpha determinants 77 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.384950 s ] [ CPU TIME: 1372.018289 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.774302 s ] [ CPU TIME: 1272.064144 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.385330 s ] [ CPU TIME: 1372.045210 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.774687 s ] [ CPU TIME: 1272.092096 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8541753853227 +* PT2 Energy denominator -230.8077463585134 -.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.389409 s ] [ CPU TIME: 1372.329139 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.778706 s ] [ CPU TIME: 1272.380246 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.389786 s ] [ CPU TIME: 1372.355983 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.779089 s ] [ CPU TIME: 1272.407572 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 @@ -1100,20 +1101,20 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4064392112 0.150 3.6039274323 0.1196592579 1.1560 - 158 -217.5336028107 0.00 3.4964727103 0.1660914047 2.1437 + 3 -231.4819112602 0.134 2.2340182001 0.2452052358 1.0904 + 154 -231.5892875503 0.00 2.2622926350 0.3122767013 1.9976 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.550878 s ] [ CPU TIME: 1507.641356 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.264030 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.793885 s ] [ CPU TIME: 1400.944170 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.551258 s ] [ CPU TIME: 1507.666543 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.264030 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.794278 s ] [ CPU TIME: 1400.970844 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 @@ -1121,7 +1122,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.7486937347566337E-01 +* Correlation ratio 0.1255411263341649 Summary at N_det = 160 ----------------------------------- @@ -1129,26 +1130,26 @@ Summary at N_det = 160 # ============ ============================= State 1 # ============ ============================= -# E -216.85417539 -# PT2 -0.67942743 0.00000000 -# rPT2 -0.58265366 0.00000000 +# E -230.80774636 +# PT2 -0.78154119 0.00000000 +# rPT2 -0.59556128 0.00000000 # -# E+PT2 -217.53360281 0.00000000 -# E+rPT2 -217.43682905 0.00000000 +# E+PT2 -231.58928755 0.00000000 +# E+rPT2 -231.40330764 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 - < S^2 > = 8.613960399410567E-003 - E = -216.854175385323 - Variance = 3.49647271030952 - PT norm = 0.407543132376880 - PT2 = -0.679427425397182 - rPT2 = -0.582653660451487 - E+PT2 = -217.533602810720 +/- 0.000000000000000E+000 - E+rPT2 = -217.436829045774 +/- 0.000000000000000E+000 + < S^2 > = 2.061037831039207E-002 + E = -230.807746358513 + Variance = 2.26229263498615 + PT norm = 0.558817234228049 + PT2 = -0.781541191790228 + rPT2 = -0.595561279899045 + E+PT2 = -231.589287550304 +/- 0.000000000000000E+000 + E+rPT2 = -231.403307638412 +/- 0.000000000000000E+000 ----- Energy components @@ -1157,11 +1158,11 @@ Summary at N_det = 160 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.06134114434 - Vee = 441.395947251961 + Vnn = 203.879818974540 + Ven = -944.735486118156 + Vee = 279.399978491403 Vecp = 0.000000000000000E+000 - T = 273.534199101042 + T = 230.647942293700 @@ -1174,49 +1175,49 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5958 -217.40322158 - -0.6052 -217.41042404 - -0.6134 -217.41555899 - -0.6217 -217.42045771 - -0.6274 -217.41487695 - -0.6322 -217.41193799 + -0.6063 -231.64026185 + -0.6151 -231.59525539 + -0.6234 -231.59541671 + -0.6326 -231.60720754 + -0.6352 -231.66885533 + -0.6385 -231.83828137 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.351833 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.648463 s ] [ CPU TIME: 1514.327383 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.890522 s ] [ CPU TIME: 1407.593756 s ] <<<<< .. -* Energy of state 1 -216.8738209857599 -* S^2 of state 1 0.1306901075506013E-01 +* Energy of state 1 -230.8296726372597 +* S^2 of state 1 0.2776232393169140E-01 * Saved determinants 320 -------------------------------------------------------------------------------- -* Number of unique beta determinants 114 -* Number of unique alpha determinants 114 +* Number of unique beta determinants 135 +* Number of unique alpha determinants 135 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.706246 s ] [ CPU TIME: 1518.261474 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.944380 s ] [ CPU TIME: 1411.245978 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.706643 s ] [ CPU TIME: 1518.289945 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.944763 s ] [ CPU TIME: 1411.273458 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8738209857599 +* PT2 Energy denominator -230.8296726372597 -.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.711089 s ] [ CPU TIME: 1518.604546 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.948942 s ] [ CPU TIME: 1411.568863 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.711481 s ] [ CPU TIME: 1518.632532 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.949294 s ] [ CPU TIME: 1411.593916 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 @@ -1228,22 +1229,22 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.3988658444 0.147 3.3908763009 0.1131183989 1.3641 - 200 -217.5235789819 0.277E-02 3.4130696129 0.1560332978 2.3717 - 287 -217.5237064133 0.206E-02 3.4093694109 0.1561845351 3.3794 - 316 -217.5239577137 0.00 3.4029415833 0.1564747178 3.6600 + 3 -231.4558950232 0.145 2.1905663015 0.2203228751 1.3439 + 199 -231.5731215855 0.317E-02 2.2045983927 0.2888461164 2.3539 + 296 -231.5719974084 0.289E-02 2.2092302198 0.2874272872 3.3683 + 313 -231.5755012263 0.00 2.2118122226 0.2894304562 3.3714 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.389696 s ] [ CPU TIME: 1762.128064 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272549 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.343744 s ] [ CPU TIME: 1640.845688 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.390078 s ] [ CPU TIME: 1762.152927 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.272549 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.344135 s ] [ CPU TIME: 1640.870706 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 @@ -1251,7 +1252,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.1062035529303353 +* Correlation ratio 0.1566355292854257 Summary at N_det = 320 ----------------------------------- @@ -1259,26 +1260,26 @@ Summary at N_det = 320 # ============ ============================= State 1 # ============ ============================= -# E -216.87382099 -# PT2 -0.65013673 0.00000000 -# rPT2 -0.56217116 0.00000000 +# E -230.82967264 +# PT2 -0.74582859 0.00000000 +# rPT2 -0.57841707 0.00000000 # -# E+PT2 -217.52395771 0.00000000 -# E+rPT2 -217.43599214 0.00000000 +# E+PT2 -231.57550123 0.00000000 +# E+rPT2 -231.40808971 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 - < S^2 > = 1.306901075506013E-002 - E = -216.873820985760 - Variance = 3.40294158326100 - PT norm = 0.395568853409494 - PT2 = -0.650136727937035 - rPT2 = -0.562171155095138 - E+PT2 = -217.523957713697 +/- 0.000000000000000E+000 - E+rPT2 = -217.435992140855 +/- 0.000000000000000E+000 + < S^2 > = 2.776232393169140E-002 + E = -230.829672637260 + Variance = 2.21181222263667 + PT norm = 0.537987412687002 + PT2 = -0.745828589026879 + rPT2 = -0.578417071998811 + E+PT2 = -231.575501226287 +/- 0.000000000000000E+000 + E+rPT2 = -231.408089709258 +/- 0.000000000000000E+000 ----- Energy components @@ -1287,11 +1288,11 @@ Summary at N_det = 320 State 1 --------- - Vnn = 385.277019406018 - Ven = -1317.01738996575 - Vee = 441.332189964928 + Vnn = 203.879818974540 + Ven = -944.737639424814 + Vee = 279.367235525109 Vecp = 0.000000000000000E+000 - T = 273.534359609039 + T = 230.660912287905 @@ -1304,50 +1305,50 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5827 -217.41302211 - -0.5958 -217.40962257 - -0.6052 -217.41105684 - -0.6134 -217.41339218 - -0.6217 -217.41640862 - -0.6274 -217.41383165 - -0.6322 -217.41219165 + -0.5956 -231.56942883 + -0.6063 -231.59362891 + -0.6151 -231.58696502 + -0.6234 -231.58903104 + -0.6326 -231.59721175 + -0.6352 -231.63638925 + -0.6385 -231.74719727 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 2.366764 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.628541 s ] [ CPU TIME: 1778.647040 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.621025 s ] [ CPU TIME: 1660.391063 s ] <<<<< .. -* Energy of state 1 -216.9011890245629 -* S^2 of state 1 0.1895436993173278E-01 +* Energy of state 1 -230.8608664878011 +* S^2 of state 1 0.3567617174811463E-01 * Saved determinants 640 -------------------------------------------------------------------------------- -* Number of unique beta determinants 209 -* Number of unique alpha determinants 210 +* Number of unique beta determinants 213 +* Number of unique alpha determinants 213 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.691033 s ] [ CPU TIME: 1782.750263 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.784668 s ] [ CPU TIME: 1671.704133 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.691437 s ] [ CPU TIME: 1782.779086 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.785072 s ] [ CPU TIME: 1671.733267 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.9011890245629 +* PT2 Energy denominator -230.8608664878011 -.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.695462 s ] [ CPU TIME: 1783.063346 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.789429 s ] [ CPU TIME: 1672.046042 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.695845 s ] [ CPU TIME: 1783.090892 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.789806 s ] [ CPU TIME: 1672.073435 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 @@ -1359,24 +1360,24 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.3764657866 0.157 3.3064550647 0.1007902797 1.9091 - 216 -217.5089787835 0.236E-02 3.2686162476 0.1425665007 3.0806 - 342 -217.5087154000 0.178E-02 3.2696143799 0.1424452712 4.0827 - 448 -217.5090739925 0.143E-02 3.2725697778 0.1424527842 5.0907 - 560 -217.5089614065 0.125E-02 3.2699066323 0.1424966766 6.1069 - 630 -217.5112980939 0.00 3.2751625551 0.1431478169 6.6910 + 3 -231.4350848542 0.145 2.0621202791 0.1957160700 1.9438 + 249 -231.5563377614 0.312E-02 2.1282558993 0.2599327085 2.9462 + 348 -231.5585976009 0.285E-02 2.1423422294 0.2598987375 3.9508 + 471 -231.5585036783 0.246E-02 2.1410118430 0.2599795040 4.9649 + 572 -231.5594810090 0.229E-02 2.1444377973 0.2603430760 5.9731 + 628 -231.5599212631 0.00 2.1429418293 0.2607206840 6.2959 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.403246 s ] [ CPU TIME: 2250.188109 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285114 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.126403 s ] [ CPU TIME: 2113.812446 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.403640 s ] [ CPU TIME: 2250.212208 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285114 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.126787 s ] [ CPU TIME: 2113.839875 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 @@ -1384,7 +1385,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.1499767485229065 +* Correlation ratio 0.1999993597779030 Summary at N_det = 640 ----------------------------------- @@ -1392,26 +1393,26 @@ Summary at N_det = 640 # ============ ============================= State 1 # ============ ============================= -# E -216.90118902 -# PT2 -0.61010907 0.00000000 -# rPT2 -0.53370969 0.00000000 +# E -230.86086649 +# PT2 -0.69905478 0.00000000 +# rPT2 -0.55448823 0.00000000 # -# E+PT2 -217.51129809 0.00000000 -# E+rPT2 -217.43489872 0.00000000 +# E+PT2 -231.55992126 0.00000000 +# E+rPT2 -231.41535471 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 - < S^2 > = 1.895436993173278E-002 - E = -216.901189024563 - Variance = 3.27516255514138 - PT norm = 0.378348803250962 - PT2 = -0.610109069325089 - rPT2 = -0.533709692039782 - E+PT2 = -217.511298093888 +/- 0.000000000000000E+000 - E+rPT2 = -217.434898716603 +/- 0.000000000000000E+000 + < S^2 > = 3.567617174811463E-002 + E = -230.860866487801 + Variance = 2.14294182928324 + PT norm = 0.510608151126899 + PT2 = -0.699054775310713 + rPT2 = -0.554488225809301 + E+PT2 = -231.559921263112 +/- 0.000000000000000E+000 + E+rPT2 = -231.415354713610 +/- 0.000000000000000E+000 ----- Energy components @@ -1420,11 +1421,11 @@ Summary at N_det = 640 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.95038897463 - Vee = 441.238266111461 + Vnn = 203.879818974540 + Ven = -944.932460319775 + Vee = 279.452865878527 Vecp = 0.000000000000000E+000 - T = 273.533914432591 + T = 230.738908978908 @@ -1437,40 +1438,40 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5622 -217.41439481 - -0.5827 -217.41387556 - -0.5958 -217.41216949 - -0.6052 -217.41240827 - -0.6134 -217.41340876 - -0.6217 -217.41503856 - -0.6274 -217.41372587 + -0.5784 -231.58370213 + -0.5956 -231.57828596 + -0.6063 -231.58680163 + -0.6151 -231.58487179 + -0.6234 -231.58630071 + -0.6326 -231.59132783 + -0.6352 -231.61530851 =========== =================== -* Number of unique alpha determinants 384 -* Number of unique beta determinants 384 +* Number of unique alpha determinants 366 +* Number of unique beta determinants 366 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. -.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.451375 s ] [ CPU TIME: 2253.353383 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.169968 s ] [ CPU TIME: 2116.822622 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. -.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.452380 s ] [ CPU TIME: 2253.424818 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.170902 s ] [ CPU TIME: 2116.889630 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. -.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.453763 s ] [ CPU TIME: 2253.522973 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.172042 s ] [ CPU TIME: 2116.971058 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.454595 s ] [ CPU TIME: 2253.582351 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.172835 s ] [ CPU TIME: 2117.027708 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.454960 s ] [ CPU TIME: 2253.608869 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.173207 s ] [ CPU TIME: 2117.054423 s ] <<<<< .. Davidson Diagonalization @@ -1480,87 +1481,88 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 -* Memory(Gb) 0.2956513315439224E-02 +* Memory(Gb) 0.2903338521718979E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -216.9014139812 0.018983 0.107E-01 - 2 -216.9382679730 0.024840 0.549E-03 - 3 -216.9384213248 0.024211 0.158E-04 - 4 -216.9384322407 0.024517 0.297E-07 - 5 -216.9384323125 0.024517 0.430E-09 - 6 -216.9384323135 0.024518 0.501E-11 + 1 -230.8609462015 0.035852 0.212E-01 + 2 -230.9002726886 0.047544 0.239E-02 + 3 -230.9008746582 0.046704 0.655E-04 + 4 -230.9009411184 0.047888 0.193E-05 + 5 -230.9009438149 0.047841 0.524E-07 + 6 -230.9009438899 0.047822 0.225E-08 + 7 -230.9009438930 0.047822 0.563E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.475266 s ] [ CPU TIME: 2255.064805 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286232 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.218457 s ] [ CPU TIME: 2120.261114 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.475681 s ] [ CPU TIME: 2255.094855 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286232 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.218863 s ] [ CPU TIME: 2120.290362 s ] <<<<< .. -* Energy of state 1 -216.9384323135060 -* S^2 of state 1 0.2451804792663623E-01 +* Energy of state 1 -230.9009438929704 +* S^2 of state 1 0.4782248663591088E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.554503 s ] [ CPU TIME: 2260.046101 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.291662 s ] [ CPU TIME: 2124.824069 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.554892 s ] [ CPU TIME: 2260.074575 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.292047 s ] [ CPU TIME: 2124.852227 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 31 +* Number of comb teeth 60 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.9384323135060 +* PT2 Energy denominator -230.9009438929704 -.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.568095 s ] [ CPU TIME: 2261.017939 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.301772 s ] [ CPU TIME: 2125.547497 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 37.568497 s ] [ CPU TIME: 2261.046738 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.302164 s ] [ CPU TIME: 2125.575766 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 31 +* Number of comb teeth 60 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 -* Memory (Gb) 0.2087227106094360E-01 +* Memory (Gb) 0.2087313532829285E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4980038100 0.970E-03 3.1043727047 0.1270306944 2.8988 + 3 -231.5442688765 0.212E-03 2.0578298792 0.2283677478 2.8934 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.196038 s ] [ CPU TIME: 2501.661404 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285816 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.861185 s ] [ CPU TIME: 2363.668828 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.196425 s ] [ CPU TIME: 2501.686548 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285816 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.861575 s ] [ CPU TIME: 2363.693094 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 31 +* Number of comb teeth 60 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2092429099597990 +* Correlation ratio 0.2544640440028140 Summary at N_det = 1280 ----------------------------------- @@ -1568,26 +1570,26 @@ Summary at N_det = 1280 # ============ ============================= State 1 # ============ ============================= -# E -216.93843231 -# PT2 -0.55973051 0.00021532 -# rPT2 -0.49661673 0.00019104 +# E -230.90094389 +# PT2 -0.64309631 0.00029448 +# rPT2 -0.52355711 0.00023974 # -# E+PT2 -217.49816283 0.00021532 -# E+rPT2 -217.43504904 0.00019104 +# E+PT2 -231.54404021 0.00029448 +# E+rPT2 -231.42450101 0.00023974 # ============ ============================= N_det = 1280 N_states = 1 * State 1 - < S^2 > = 2.451804792663623E-002 - E = -216.938432313506 - Variance = 3.10351454120838 - PT norm = 0.356493362362192 - PT2 = -0.559730513834018 - rPT2 = -0.496616726907861 - E+PT2 = -217.498162827340 +/- 2.153218502760198E-004 - E+rPT2 = -217.435049040414 +/- 1.910427069329496E-004 + < S^2 > = 4.782248663591088E-002 + E = -230.900943892970 + Variance = 2.05651238338817 + PT norm = 0.477829701690135 + PT2 = -0.643096314656048 + rPT2 = -0.523557113714507 + E+PT2 = -231.544040207626 +/- 2.944787217076180E-004 + E+rPT2 = -231.424501006685 +/- 2.397408072071404E-004 ----- Energy components @@ -1596,11 +1598,11 @@ Summary at N_det = 1280 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.88898128718 - Vee = 441.135190039398 + Vnn = 203.879818974540 + Ven = -944.932525016385 + Vee = 279.391864440614 Vecp = 0.000000000000000E+000 - T = 273.538339528259 + T = 230.759897708262 @@ -1613,20 +1615,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5337 -217.43706164 - -0.5622 -217.42815983 - -0.5827 -217.42422646 - -0.5958 -217.42148795 - -0.6052 -217.42037372 - -0.6134 -217.42005905 - -0.6217 -217.42033261 + -0.5545 -231.57931622 + -0.5784 -231.58106722 + -0.5956 -231.57923971 + -0.6063 -231.58341957 + -0.6151 -231.58286027 + -0.6234 -231.58390530 + -0.6326 -231.58709844 =========== =================== -* Number of unique alpha determinants 683 -* Number of unique beta determinants 684 +* Number of unique alpha determinants 644 +* Number of unique beta determinants 644 -.. >>>>> [ RES MEM : 2.370670 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.251483 s ] [ CPU TIME: 2505.223808 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.285950 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.922377 s ] [ CPU TIME: 2367.608818 s ] <<<<< .. Davidson Diagonalization @@ -1636,87 +1638,88 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 -* Memory(Gb) 0.5540300160646439E-02 +* Memory(Gb) 0.5422133952379227E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -216.9385192374 0.024574 0.139E-01 - 2 -216.9867721266 0.028339 0.833E-03 - 3 -216.9870368794 0.027325 0.142E-04 - 4 -216.9870526730 0.027534 0.389E-07 - 5 -216.9870527791 0.027535 0.365E-09 - 6 -216.9870527801 0.027535 0.403E-11 + 1 -230.9009597775 0.047843 0.250E-01 + 2 -230.9514077720 0.054836 0.217E-02 + 3 -230.9520632898 0.052663 0.612E-04 + 4 -230.9521349232 0.053406 0.254E-05 + 5 -230.9521385898 0.053409 0.829E-07 + 6 -230.9521387118 0.053415 0.167E-08 + 7 -230.9521387146 0.053416 0.381E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.283775 s ] [ CPU TIME: 2507.399478 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288422 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.962167 s ] [ CPU TIME: 2370.389980 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.284160 s ] [ CPU TIME: 2507.425861 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288422 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.962568 s ] [ CPU TIME: 2370.418929 s ] <<<<< .. -* Energy of state 1 -216.9870527800730 -* S^2 of state 1 0.2753470428255527E-01 +* Energy of state 1 -230.9521387145724 +* S^2 of state 1 0.5341564858393621E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.382090 s ] [ CPU TIME: 2512.814658 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.062186 s ] [ CPU TIME: 2376.031191 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.382488 s ] [ CPU TIME: 2512.842631 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.062581 s ] [ CPU TIME: 2376.059574 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 42 +* Number of comb teeth 79 * pt2_n_tasks_max 1 -* PT2 Energy denominator -216.9870527800730 +* PT2 Energy denominator -230.9521387145724 -.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.395562 s ] [ CPU TIME: 2513.751362 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.070336 s ] [ CPU TIME: 2376.606808 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 41.395944 s ] [ CPU TIME: 2513.778476 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.070726 s ] [ CPU TIME: 2376.634816 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 42 +* Number of comb teeth 79 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 -* Memory (Gb) 0.3473554253578186E-01 +* Memory (Gb) 0.3473664522171020E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4858535231 0.431E-03 2.8892787093 0.1081976868 5.0778 + 3 -231.5292358141 0.588E-03 1.9459044132 0.1927928565 5.0508 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.203265 s ] [ CPU TIME: 2909.158686 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.297550 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.888791 s ] [ CPU TIME: 2769.518845 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.203689 s ] [ CPU TIME: 2909.186436 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.297550 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.889238 s ] [ CPU TIME: 2769.547241 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 42 +* 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 0.2858691163037426 +* Correlation ratio 0.3221578419558694 Summary at N_det = 2560 ----------------------------------- @@ -1724,26 +1727,26 @@ Summary at N_det = 2560 # ============ ============================= State 1 # ============ ============================= -# E -216.98705278 -# PT2 -0.49832578 0.00010825 -# rPT2 -0.44973533 0.00009769 +# E -230.95213871 +# PT2 -0.57696071 0.00028174 +# rPT2 -0.48371215 0.00023620 # -# E+PT2 -217.48537856 0.00010825 -# E+rPT2 -217.43678811 0.00009769 +# E+PT2 -231.52909942 0.00028174 +# E+rPT2 -231.43585086 0.00023620 # ============ ============================= N_det = 2560 N_states = 1 * State 1 - < S^2 > = 2.753470428255527E-002 - E = -216.987052780073 - Variance = 2.88849178691889 - PT norm = 0.328697896262634 - PT2 = -0.498325777018381 - rPT2 = -0.449735333991193 - E+PT2 = -217.485378557091 +/- 1.082461004007243E-004 - E+rPT2 = -217.436788114064 +/- 9.769130629413183E-005 + < S^2 > = 5.341564858393621E-002 + E = -230.952138714572 + Variance = 1.94530310018208 + PT norm = 0.439063736735433 + PT2 = -0.576960705374814 + rPT2 = -0.483712145979787 + E+PT2 = -231.529099419947 +/- 2.817384774614282E-004 + E+rPT2 = -231.435850860552 +/- 2.362038216266610E-004 ----- Energy components @@ -1752,11 +1755,11 @@ Summary at N_det = 2560 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.81415255350 - Vee = 441.004071844889 + Vnn = 203.879818974540 + Ven = -944.970442014525 + Vee = 279.329403025849 Vecp = 0.000000000000000E+000 - T = 273.546008522522 + T = 230.809081299563 @@ -1769,20 +1772,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.4966 -217.45347113 - -0.5337 -217.44698992 - -0.5622 -217.44004214 - -0.5827 -217.43565117 - -0.5958 -217.43256166 - -0.6052 -217.43078212 - -0.6134 -217.42972431 + -0.5236 -231.57363645 + -0.5545 -231.57587667 + -0.5784 -231.57767278 + -0.5956 -231.57740599 + -0.6063 -231.57997019 + -0.6151 -231.58002763 + -0.6234 -231.58090430 =========== =================== -* Number of unique alpha determinants 1175 -* Number of unique beta determinants 1172 +* Number of unique alpha determinants 1075 +* Number of unique beta determinants 1075 -.. >>>>> [ RES MEM : 2.373241 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.266308 s ] [ CPU TIME: 2913.290670 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.297836 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.952240 s ] [ CPU TIME: 2773.649095 s ] <<<<< .. Davidson Diagonalization @@ -1792,87 +1795,88 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 -* Memory(Gb) 0.1038587093353271E-01 +* Memory(Gb) 0.1009045541286469E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -216.9870728068 0.027530 0.160E-01 - 2 -217.0484836782 0.029471 0.789E-03 - 3 -217.0488280885 0.028424 0.223E-04 - 4 -217.0488558412 0.028596 0.103E-06 - 5 -217.0488561394 0.028589 0.163E-08 - 6 -217.0488561444 0.028588 0.271E-10 + 1 -230.9522077226 0.053547 0.289E-01 + 2 -231.0166306988 0.053536 0.213E-02 + 3 -231.0174562407 0.051338 0.682E-04 + 4 -231.0175399685 0.051791 0.222E-05 + 5 -231.0175435549 0.051771 0.856E-07 + 6 -231.0175436949 0.051765 0.226E-08 + 7 -231.0175436988 0.051766 0.630E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.399642 s ] [ CPU TIME: 2922.606089 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.303223 GB ] [ VIRT MEM : 8.268471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.013934 s ] [ CPU TIME: 2777.952837 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.400038 s ] [ CPU TIME: 2922.634582 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.303223 GB ] [ VIRT MEM : 8.268471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.014341 s ] [ CPU TIME: 2777.982030 s ] <<<<< .. -* Energy of state 1 -217.0488561443548 -* S^2 of state 1 0.2858780247515587E-01 +* Energy of state 1 -231.0175436987870 +* S^2 of state 1 0.5176649916724707E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.552582 s ] [ CPU TIME: 2930.556973 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.302620 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.164011 s ] [ CPU TIME: 2785.677224 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.552980 s ] [ CPU TIME: 2930.585532 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.302620 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.164427 s ] [ CPU TIME: 2785.706856 s ] <<<<< .. * Number of selectors 5120 -* Number of comb teeth 54 +* Number of comb teeth 98 * pt2_n_tasks_max 1 -* PT2 Energy denominator -217.0488561443548 +* PT2 Energy denominator -231.0175436987870 -.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.565705 s ] [ CPU TIME: 2931.483285 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.303005 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.170862 s ] [ CPU TIME: 2786.162028 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 47.566095 s ] [ CPU TIME: 2931.511260 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.303005 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.171273 s ] [ CPU TIME: 2786.191082 s ] <<<<< .. * Number of selectors 5120 -* Number of comb teeth 54 +* Number of comb teeth 98 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 -* Memory (Gb) 0.6246178746223450E-01 +* Memory (Gb) 0.6246309876441956E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4753221726 0.308E-03 2.6073527385 0.0876349325 9.6152 + 3 -231.5177864572 0.376E-03 1.8020655111 0.1550775163 9.6257 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.292196 s ] [ CPU TIME: 3690.419625 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.344967 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.951036 s ] [ CPU TIME: 3549.500656 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.292601 s ] [ CPU TIME: 3690.448670 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.344967 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.951465 s ] [ CPU TIME: 3549.531506 s ] <<<<< .. * Number of selectors 5120 -* Number of comb teeth 54 +* Number of comb teeth 98 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.3817221601442692 +* Correlation ratio 0.4054179814687282 Summary at N_det = 5120 ----------------------------------- @@ -1880,26 +1884,26 @@ Summary at N_det = 5120 # ============ ============================= State 1 # ============ ============================= -# E -217.04885614 -# PT2 -0.42601363 0.00014459 -# rPT2 -0.39170010 0.00013294 +# E -231.01754370 +# PT2 -0.50025708 0.00022800 +# rPT2 -0.43308218 0.00019738 # -# E+PT2 -217.47486978 0.00014459 -# E+rPT2 -217.44055624 0.00013294 +# E+PT2 -231.51780078 0.00022800 +# E+rPT2 -231.45062588 0.00019738 # ============ ============================= N_det = 5120 N_states = 1 * State 1 - < S^2 > = 2.858780247515587E-002 - E = -217.048856144355 - Variance = 2.60209307778757 - PT norm = 0.295975579871924 - PT2 = -0.426013632366198 - rPT2 = -0.391700098959218 - E+PT2 = -217.474869776721 +/- 1.445860306388230E-004 - E+rPT2 = -217.440556243314 +/- 1.329402587301830E-004 + < S^2 > = 5.176649916724707E-002 + E = -231.017543698787 + Variance = 1.80173730707551 + PT norm = 0.393838661221334 + PT2 = -0.500257080887458 + rPT2 = -0.433082183639786 + E+PT2 = -231.517800779674 +/- 2.280007943273931E-004 + E+rPT2 = -231.450625882427 +/- 1.973846761024199E-004 ----- Energy components @@ -1908,11 +1912,11 @@ Summary at N_det = 5120 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.62929890645 - Vee = 440.777906314026 + Vnn = 203.879818974540 + Ven = -944.905265371600 + Vee = 279.199018965932 Vecp = 0.000000000000000E+000 - T = 273.525517042047 + T = 230.808883732341 @@ -1925,20 +1929,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.4497 -217.46598867 - -0.4966 -217.46109312 - -0.5337 -217.45594429 - -0.5622 -217.45052452 - -0.5827 -217.44653268 - -0.5958 -217.44357732 - -0.6052 -217.44162389 + -0.4837 -231.57700952 + -0.5236 -231.57569294 + -0.5545 -231.57616965 + -0.5784 -231.57703869 + -0.5956 -231.57698787 + -0.6063 -231.57851256 + -0.6151 -231.57867176 =========== =================== -* Number of unique alpha determinants 2132 -* Number of unique beta determinants 2134 +* Number of unique alpha determinants 1774 +* Number of unique beta determinants 1774 -.. >>>>> [ RES MEM : 2.412357 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.366463 s ] [ CPU TIME: 3695.629442 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.345619 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.018891 s ] [ CPU TIME: 3554.255449 s ] <<<<< .. Davidson Diagonalization @@ -1948,88 +1952,89 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 -* Memory(Gb) 0.2000906690955162E-01 +* Memory(Gb) 0.1894557103514671E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.0488779539 0.028584 0.174E-01 - 2 -217.1206350874 0.029046 0.824E-03 - 3 -217.1210720092 0.028028 0.238E-04 - 4 -217.1211064114 0.028136 0.130E-06 - 5 -217.1211067854 0.028118 0.179E-08 - 6 -217.1211067904 0.028117 0.212E-10 + 1 -231.0175612212 0.051781 0.292E-01 + 2 -231.0917004356 0.053242 0.203E-02 + 3 -231.0926323540 0.051543 0.646E-04 + 4 -231.0927240884 0.052092 0.172E-05 + 5 -231.0927272256 0.052051 0.667E-07 + 6 -231.0927273414 0.052049 0.174E-08 + 7 -231.0927273447 0.052051 0.433E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.421898 GB ] [ VIRT MEM : 8.393368 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.477199 s ] [ CPU TIME: 3703.472196 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.356716 GB ] [ VIRT MEM : 8.325134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.151099 s ] [ CPU TIME: 3563.670763 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.419830 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.477913 s ] [ CPU TIME: 3703.523220 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.353088 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.152038 s ] [ CPU TIME: 3563.739143 s ] <<<<< .. -* Energy of state 1 -217.1211067903513 -* S^2 of state 1 0.2811721999566067E-01 +* Energy of state 1 -231.0927273446910 +* S^2 of state 1 0.5205108800147826E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.741369 s ] [ CPU TIME: 3716.328751 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.354683 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.552028 s ] [ CPU TIME: 3586.382932 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.741789 s ] [ CPU TIME: 3716.358728 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.354683 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.552477 s ] [ CPU TIME: 3586.415301 s ] <<<<< .. * Number of selectors 10240 -* Number of comb teeth 66 +* Number of comb teeth 100 * pt2_n_tasks_max 2 -* PT2 Energy denominator -217.1211067903513 +* PT2 Energy denominator -231.0927273446910 -.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.760878 s ] [ CPU TIME: 3717.691372 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.354374 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.560526 s ] [ CPU TIME: 3586.992923 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 58.761597 s ] [ CPU TIME: 3717.741827 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.354374 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.560951 s ] [ CPU TIME: 3587.023983 s ] <<<<< .. * Number of selectors 10240 -* Number of comb teeth 66 +* Number of comb teeth 100 * pt2_n_tasks_max 2 -* Number of tasks 10753 -* Number of fragmented tasks 513 +* Number of tasks 10788 +* Number of fragmented tasks 548 * Number of threads for PT2 72 -* Memory (Gb) 0.1179506957530975 +* Memory (Gb) 0.1179517090320587 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4685740986 0.510E-03 2.2681130328 0.0669395966 9.4119 - 13 -217.4681411040 0.197E-03 2.2689222267 0.0668014698 10.8540 + 3 -231.5107108850 0.182E-03 1.6222763675 0.1194311414 8.8765 + 7 -231.5113734370 0.399E-03 1.6259818327 0.1195307421 10.3534 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 70.563903 s ] [ CPU TIME: 4557.253229 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.483368 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.261118 s ] [ CPU TIME: 4348.235135 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 70.564311 s ] [ CPU TIME: 4557.283097 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.483368 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.261534 s ] [ CPU TIME: 4348.265628 s ] <<<<< .. * Number of selectors 10240 -* Number of comb teeth 66 +* Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.4912268447086190 +* Correlation ratio 0.4976723996484779 Summary at N_det = 10240 ----------------------------------- @@ -2037,26 +2042,26 @@ Summary at N_det = 10240 # ============ ============================= State 1 # ============ ============================= -# E -217.12110679 -# PT2 -0.34703431 0.00019687 -# rPT2 -0.32530356 0.00018455 +# E -231.09272734 +# PT2 -0.41864609 0.00039850 +# rPT2 -0.37394783 0.00035596 # -# E+PT2 -217.46814110 0.00019687 -# E+rPT2 -217.44641035 0.00018455 +# E+PT2 -231.51137344 0.00039850 +# E+rPT2 -231.46667518 0.00035596 # ============ ============================= N_det = 10240 N_states = 1 * State 1 - < S^2 > = 2.811721999566067E-002 - E = -217.121106790351 - Variance = 2.26892222665863 - PT norm = 0.258459802999611 - PT2 = -0.347034313657035 - rPT2 = -0.325303557870952 - E+PT2 = -217.468141104008 +/- 1.968732937640244E-004 - E+rPT2 = -217.446410348222 +/- 1.845453904437324E-004 + < S^2 > = 5.205108800147826E-002 + E = -231.092727344691 + Variance = 1.62598183274042 + PT norm = 0.345732182640364 + PT2 = -0.418646092305958 + rPT2 = -0.373947830602405 + E+PT2 = -231.511373436997 +/- 3.985046295369854E-004 + E+rPT2 = -231.466675175293 +/- 3.559568438332943E-004 ----- Energy components @@ -2065,11 +2070,11 @@ Summary at N_det = 10240 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.39896367162 - Vee = 440.501917617633 + Vnn = 203.879818974540 + Ven = -944.845650534038 + Vee = 279.041816615272 Vecp = 0.000000000000000E+000 - T = 273.498919857612 + T = 230.831287599536 @@ -2082,20 +2087,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.3917 -217.47509198 - -0.4497 -217.47142659 - -0.4966 -217.46756757 - -0.5337 -217.46353260 - -0.5622 -217.45933083 - -0.5827 -217.45597997 - -0.5958 -217.45339165 + -0.4331 -231.56816607 + -0.4837 -231.57176134 + -0.5236 -231.57260471 + -0.5545 -231.57349035 + -0.5784 -231.57439514 + -0.5956 -231.57467613 + -0.6063 -231.57579910 =========== =================== -* Number of unique alpha determinants 3732 -* Number of unique beta determinants 3733 +* Number of unique alpha determinants 3032 +* Number of unique beta determinants 3032 -.. >>>>> [ RES MEM : 2.543686 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 70.677340 s ] [ CPU TIME: 4565.348599 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.484509 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.373384 s ] [ CPU TIME: 4356.050488 s ] <<<<< .. Davidson Diagonalization @@ -2105,90 +2110,91 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 -* Memory(Gb) 0.3831308335065842E-01 +* Memory(Gb) 0.3624222055077553E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.1211162726 0.028107 0.173E-01 - 2 -217.1986170708 0.025989 0.760E-03 - 3 -217.1990792252 0.025077 0.218E-04 - 4 -217.1991170496 0.025117 0.167E-06 - 5 -217.1991175052 0.025102 0.319E-08 - 6 -217.1991175139 0.025100 0.588E-10 + 1 -231.0927300507 0.052054 0.278E-01 + 2 -231.1728078947 0.045910 0.175E-02 + 3 -231.1737642532 0.044143 0.619E-04 + 4 -231.1738596845 0.044389 0.186E-05 + 5 -231.1738630763 0.044366 0.120E-06 + 6 -231.1738632730 0.044353 0.437E-08 + 7 -231.1738632810 0.044355 0.112E-09 + 8 -231.1738632813 0.044355 0.263E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.560848 GB ] [ VIRT MEM : 8.517071 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 70.987287 s ] [ CPU TIME: 4587.608851 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.505093 GB ] [ VIRT MEM : 8.453426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.774116 s ] [ CPU TIME: 4384.684256 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.545303 GB ] [ VIRT MEM : 8.493919 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 70.989608 s ] [ CPU TIME: 4587.775874 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.496983 GB ] [ VIRT MEM : 8.439556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.775749 s ] [ CPU TIME: 4384.802959 s ] <<<<< .. -* Energy of state 1 -217.1991175139440 -* S^2 of state 1 0.2510007208457988E-01 +* Energy of state 1 -231.1738632812680 +* S^2 of state 1 0.4435522736393849E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71.358702 s ] [ CPU TIME: 4605.727019 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.493908 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.129276 s ] [ CPU TIME: 4401.800563 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71.359146 s ] [ CPU TIME: 4605.759303 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.493908 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.129716 s ] [ CPU TIME: 4401.832689 s ] <<<<< .. * Number of selectors 20480 -* Number of comb teeth 78 +* Number of comb teeth 100 * pt2_n_tasks_max 3 -* PT2 Energy denominator -217.1991175139440 +* PT2 Energy denominator -231.1738632812680 -.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71.374497 s ] [ CPU TIME: 4606.859757 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.492928 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.139612 s ] [ CPU TIME: 4402.542664 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71.374920 s ] [ CPU TIME: 4606.890599 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.492928 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.140046 s ] [ CPU TIME: 4402.574306 s ] <<<<< .. * Number of selectors 20480 -* Number of comb teeth 78 +* Number of comb teeth 100 * pt2_n_tasks_max 3 -* Number of tasks 22068 -* Number of fragmented tasks 794 +* Number of tasks 22106 +* Number of fragmented tasks 813 * Number of threads for PT2 72 -* Memory (Gb) 0.2288913786411285 +* Memory (Gb) 0.2288920342922211 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4651643247 0.168E-02 1.8773758448 0.0474851119 12.9549 - 12 -217.4651260085 0.509E-03 1.8749772559 0.0475452972 14.6156 - 14 -217.4651419964 0.432E-03 1.8750650877 0.0475470939 16.2626 - 15 -217.4652501509 0.417E-03 1.8760850046 0.0475634224 17.3158 + 3 -231.5123106501 0.422E-03 1.4283168096 0.0884830489 11.4440 + 6 -231.5123700566 0.270E-03 1.4288999546 0.0884782702 12.4749 + 7 -231.5123325125 0.229E-03 1.4294159978 0.0884382049 13.9882 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 88.778307 s ] [ CPU TIME: 5847.848802 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.703033 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.772663 s ] [ CPU TIME: 5516.262125 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 88.778747 s ] [ CPU TIME: 5847.880544 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.703033 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.773112 s ] [ CPU TIME: 5516.294520 s ] <<<<< .. * Number of selectors 20480 -* Number of comb teeth 78 +* 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 0.6068470231211426 +* Correlation ratio 0.5921612973567383 Summary at N_det = 20480 ----------------------------------- @@ -2196,26 +2202,26 @@ Summary at N_det = 20480 # ============ ============================= State 1 # ============ ============================= -# E -217.19911751 -# PT2 -0.26610620 0.00037953 -# rPT2 -0.25402360 0.00036230 +# E -231.17386328 +# PT2 -0.33853713 0.00031053 +# rPT2 -0.31104265 0.00028531 # -# E+PT2 -217.46522372 0.00037953 -# E+rPT2 -217.45314111 0.00036230 +# E+PT2 -231.51240041 0.00031053 +# E+rPT2 -231.48490593 0.00028531 # ============ ============================= N_det = 20480 N_states = 1 * State 1 - < S^2 > = 2.510007208457988E-002 - E = -217.199117513944 - Variance = 1.87567514932135 - PT norm = 0.218093765957724 - PT2 = -0.266106203661963 - rPT2 = -0.254023598930985 - E+PT2 = -217.465223717606 +/- 3.795322146001825E-004 - E+rPT2 = -217.453141112875 +/- 3.622994794418842E-004 + < S^2 > = 4.435522736393849E-002 + E = -231.173863281268 + Variance = 1.43079429498282 + PT norm = 0.297312249774019 + PT2 = -0.338537133351723 + rPT2 = -0.311042650781810 + E+PT2 = -231.512400414620 +/- 3.105319857726831E-004 + E+rPT2 = -231.484905932050 +/- 2.853119569217952E-004 ----- Energy components @@ -2224,11 +2230,11 @@ Summary at N_det = 20480 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.30710415452 - Vee = 440.327308985970 + Vnn = 203.879818974540 + Ven = -944.846677348843 + Vee = 278.929159213241 Vecp = 0.000000000000000E+000 - T = 273.503658248593 + T = 230.863835879794 @@ -2241,20 +2247,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.3253 -217.47712784 - -0.3917 -217.47630140 - -0.4497 -217.47417321 - -0.4966 -217.47153310 - -0.5337 -217.46861411 - -0.5622 -217.46550934 - -0.5827 -217.46289195 + -0.3739 -231.57505022 + -0.4331 -231.57212388 + -0.4837 -231.57274571 + -0.5236 -231.57299911 + -0.5545 -231.57345242 + -0.5784 -231.57400532 + -0.5956 -231.57421701 =========== =================== -* Number of unique alpha determinants 6638 -* Number of unique beta determinants 6639 +* Number of unique alpha determinants 5273 +* Number of unique beta determinants 5273 -.. >>>>> [ RES MEM : 2.734249 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 88.980117 s ] [ CPU TIME: 5862.196602 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.705929 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.956541 s ] [ CPU TIME: 5529.410541 s ] <<<<< .. Davidson Diagonalization @@ -2264,101 +2270,94 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 -* Memory(Gb) 0.7405850291252136E-01 +* Memory(Gb) 0.7002312690019608E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.1991250788 0.025107 0.163E-01 - 2 -217.2774054254 0.020110 0.693E-03 - 3 -217.2779017695 0.019454 0.290E-04 - 4 -217.2779493472 0.019477 0.369E-06 - 5 -217.2779502687 0.019469 0.113E-07 - 6 -217.2779502902 0.019468 0.208E-09 - 7 -217.2779502907 0.019468 0.380E-11 + 1 -231.1738642844 0.044355 0.248E-01 + 2 -231.2541976860 0.036022 0.135E-02 + 3 -231.2550752809 0.034671 0.575E-04 + 4 -231.2551698399 0.034767 0.116E-05 + 5 -231.2551722616 0.034752 0.575E-07 + 6 -231.2551723610 0.034744 0.172E-08 + 7 -231.2551723647 0.034745 0.501E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.768177 GB ] [ VIRT MEM : 8.696850 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 89.988469 s ] [ CPU TIME: 5934.600112 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.738674 GB ] [ VIRT MEM : 8.661167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.903024 s ] [ CPU TIME: 5597.380740 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.753513 GB ] [ VIRT MEM : 8.669010 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 89.991012 s ] [ CPU TIME: 5934.783055 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.724197 GB ] [ VIRT MEM : 8.633327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.905464 s ] [ CPU TIME: 5597.556486 s ] <<<<< .. -* Energy of state 1 -217.2779502906869 -* S^2 of state 1 0.1946839888826720E-01 +* Energy of state 1 -231.2551723646904 +* S^2 of state 1 0.3474470565124793E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 90.564129 s ] [ CPU TIME: 5961.366683 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.710484 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.470261 s ] [ CPU TIME: 5623.213834 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 90.564587 s ] [ CPU TIME: 5961.399855 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.710484 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.470752 s ] [ CPU TIME: 5623.249513 s ] <<<<< .. * Number of selectors 40960 -* Number of comb teeth 88 +* Number of comb teeth 100 * pt2_n_tasks_max 5 -* PT2 Energy denominator -217.2779502906869 +* PT2 Energy denominator -231.2551723646904 -.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 90.584604 s ] [ CPU TIME: 5962.836352 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.710506 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.484311 s ] [ CPU TIME: 5624.222612 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 90.585081 s ] [ CPU TIME: 5962.870883 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.710506 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.484789 s ] [ CPU TIME: 5624.257214 s ] <<<<< .. * Number of selectors 40960 -* Number of comb teeth 88 +* Number of comb teeth 100 * pt2_n_tasks_max 5 -* Number of tasks 57854 -* Number of fragmented tasks 13321 +* Number of tasks 57429 +* Number of fragmented tasks 13139 * Number of threads for PT2 72 -* Memory (Gb) 0.4507723271846771 +* Memory (Gb) 0.4507726848125458 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4686598389 0.141E-02 1.4815851124 0.0307963224 15.0364 - 8 -217.4685025500 0.467E-03 1.4746398627 0.0308723290 16.9829 - 9 -217.4682691569 0.476E-03 1.4721167897 0.0308435492 18.0996 - 11 -217.4681797840 0.500E-03 1.4703646126 0.0308389997 19.7198 - 12 -217.4685312746 0.580E-03 1.4749304370 0.0308591026 20.7548 - 13 -217.4684852431 0.535E-03 1.4748244090 0.0308522610 22.2177 - 14 -217.4684562931 0.495E-03 1.4739339276 0.0308564774 23.4912 - 15 -217.4683985834 0.464E-03 1.4721124361 0.0308683818 25.2998 - 18 -217.4681320328 0.419E-03 1.4699687571 0.0308277295 27.7275 - 19 -217.4681286527 0.396E-03 1.4706582826 0.0308126649 28.8502 - 20 -217.4680881216 0.382E-03 1.4700079970 0.0308104211 30.3792 - 22 -217.4679998258 0.352E-03 1.4693643503 0.0308014874 32.0619 - 23 -217.4680470640 0.339E-03 1.4709077309 0.0307909546 33.4268 - 24 -217.4681307197 0.335E-03 1.4724702859 0.0307871974 35.0572 + 3 -231.5180221704 0.154E-02 1.2139163013 0.0624093242 14.0141 + 6 -231.5180984576 0.714E-03 1.2133274638 0.0624571496 16.7194 + 8 -231.5179353918 0.549E-03 1.2128609423 0.0624033548 20.0020 + 9 -231.5182419571 0.576E-03 1.2142976382 0.0624694241 22.6446 + 13 -231.5180518854 0.440E-03 1.2146337514 0.0623773932 23.9275 + 14 -231.5182071205 0.436E-03 1.2148802912 0.0624380440 26.7508 + 15 -231.5181991543 0.406E-03 1.2146622292 0.0624453956 28.0718 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 128.688066 s ] [ CPU TIME: 8678.348604 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.956127 GB ] [ VIRT MEM : 8.806492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.738710 s ] [ CPU TIME: 7638.900800 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 128.688562 s ] [ CPU TIME: 8678.384444 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.956127 GB ] [ VIRT MEM : 8.806492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.739212 s ] [ CPU TIME: 7638.936160 s ] <<<<< .. * Number of selectors 40960 -* Number of comb teeth 88 +* 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 0.7185925775943726 +* Correlation ratio 0.6828071479351953 Summary at N_det = 40960 ----------------------------------- @@ -2366,26 +2365,26 @@ Summary at N_det = 40960 # ============ ============================= State 1 # ============ ============================= -# E -217.27795029 -# PT2 -0.19009536 0.00033280 -# rPT2 -0.18441977 0.00032287 +# E -231.25517236 +# PT2 -0.26302679 0.00040566 +# rPT2 -0.24756735 0.00038182 # -# E+PT2 -217.46804566 0.00033280 -# E+rPT2 -217.46237006 0.00032287 +# E+PT2 -231.51819915 0.00040566 +# E+rPT2 -231.50273971 0.00038182 # ============ ============================= N_det = 40960 N_states = 1 * State 1 - < S^2 > = 1.946839888826720E-002 - E = -217.277950290687 - Variance = 1.47190185756607 - PT norm = 0.175429224751770 - PT2 = -0.190095364696401 - rPT2 = -0.184419770124450 - E+PT2 = -217.468045655383 +/- 3.328032729445333E-004 - E+rPT2 = -217.462370060811 +/- 3.228669104642161E-004 + < S^2 > = 3.474470565124793E-002 + E = -231.255172364690 + Variance = 1.21466222915281 + PT norm = 0.249890767391295 + PT2 = -0.263026789567989 + rPT2 = -0.247567348543746 + E+PT2 = -231.518199154258 +/- 4.056624492615021E-004 + E+rPT2 = -231.502739713234 +/- 3.818195748516041E-004 ----- Energy components @@ -2394,11 +2393,11 @@ Summary at N_det = 40960 State 1 --------- - Vnn = 385.277019406018 - Ven = -1316.00584241464 - Vee = 440.020824830617 + Vnn = 203.879818974540 + Ven = -944.921959661901 + Vee = 278.846972479583 Vecp = 0.000000000000000E+000 - T = 273.430047887319 + T = 230.939995843088 @@ -2411,20 +2410,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.2540 -217.48682275 - -0.3253 -217.48279438 - -0.3917 -217.48071782 - -0.4497 -217.47859655 - -0.4966 -217.47634627 - -0.5337 -217.47398121 - -0.5622 -217.47152532 + -0.3110 -231.57229530 + -0.3739 -231.57347792 + -0.4331 -231.57246786 + -0.4837 -231.57274100 + -0.5236 -231.57289412 + -0.5545 -231.57319086 + -0.5784 -231.57357198 =========== =================== -* Number of unique alpha determinants 12503 -* Number of unique beta determinants 12503 +* Number of unique alpha determinants 9972 +* Number of unique beta determinants 9972 -.. >>>>> [ RES MEM : 3.056496 GB ] [ VIRT MEM : 8.903744 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 129.241449 s ] [ CPU TIME: 8718.021084 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.961754 GB ] [ VIRT MEM : 8.810402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.450034 s ] [ CPU TIME: 7689.679081 s ] <<<<< .. Davidson Diagonalization @@ -2434,119 +2433,119 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 -* Memory(Gb) 0.1457029581069946 +* Memory(Gb) 0.1382259912788868 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.2779540341 0.019466 0.129E-01 - 2 -217.3463966129 0.011818 0.487E-03 - 3 -217.3468081863 0.011418 0.281E-04 - 4 -217.3468536681 0.011412 0.369E-06 - 5 -217.3468546366 0.011411 0.719E-08 - 6 -217.3468546554 0.011410 0.157E-09 - 7 -217.3468546558 0.011410 0.312E-11 + 1 -231.2551767575 0.034744 0.197E-01 + 2 -231.3266289024 0.020344 0.893E-03 + 3 -231.3273336987 0.019421 0.536E-04 + 4 -231.3274205992 0.019306 0.139E-05 + 5 -231.3274235124 0.019258 0.868E-07 + 6 -231.3274236751 0.019248 0.355E-08 + 7 -231.3274236826 0.019248 0.140E-09 + 8 -231.3274236829 0.019249 0.478E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 3.123318 GB ] [ VIRT MEM : 8.997585 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 132.629527 s ] [ CPU TIME: 8961.355536 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.030365 GB ] [ VIRT MEM : 8.922550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.191260 s ] [ CPU TIME: 7958.376813 s ] <<<<< .. -.. >>>>> [ RES MEM : 3.094101 GB ] [ VIRT MEM : 8.941914 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 132.633817 s ] [ CPU TIME: 8961.664070 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.997391 GB ] [ VIRT MEM : 8.866879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.196091 s ] [ CPU TIME: 7958.723905 s ] <<<<< .. -* Energy of state 1 -217.3468546558408 -* S^2 of state 1 0.1140992028729377E-01 +* Energy of state 1 -231.3274236829499 +* S^2 of state 1 0.1924876334151144E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.628551 s ] [ CPU TIME: 9004.688772 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.966537 GB ] [ VIRT MEM : 8.829765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.213845 s ] [ CPU TIME: 8003.172794 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.629137 s ] [ CPU TIME: 9004.731306 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.966537 GB ] [ VIRT MEM : 8.829765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.214451 s ] [ CPU TIME: 8003.216541 s ] <<<<< .. * Number of selectors 81920 -* Number of comb teeth 96 +* Number of comb teeth 100 * pt2_n_tasks_max 9 -* PT2 Energy denominator -217.3468546558408 +* PT2 Energy denominator -231.3274236829499 -.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.657552 s ] [ CPU TIME: 9006.771031 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.976604 GB ] [ VIRT MEM : 8.839554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.243267 s ] [ CPU TIME: 8005.285628 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.658122 s ] [ CPU TIME: 9006.812453 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.976604 GB ] [ VIRT MEM : 8.839554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.243847 s ] [ CPU TIME: 8005.327445 s ] <<<<< .. * Number of selectors 81920 -* Number of comb teeth 96 +* Number of comb teeth 100 * pt2_n_tasks_max 9 -* Number of tasks 132164 -* Number of fragmented tasks 20577 +* Number of tasks 131480 +* Number of fragmented tasks 20463 * Number of threads for PT2 72 -* Memory (Gb) 0.8945338666439057 +* Memory (Gb) 0.8945339858531952 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4714506168 0.124E-02 1.0624122298 0.0178902082 16.9409 - 5 -217.4727005321 0.112E-02 1.0794364992 0.0180276396 20.2804 - 6 -217.4731401845 0.101E-02 1.0861054731 0.0180667056 23.4156 - 7 -217.4733990660 0.863E-03 1.0875493391 0.0181170622 27.9266 - 8 -217.4736056837 0.773E-03 1.0880968111 0.0181570935 29.6251 - 10 -217.4740737556 0.711E-03 1.0909064667 0.0182317777 31.7204 - 11 -217.4742740243 0.673E-03 1.0933439318 0.0182537374 33.3026 - 12 -217.4739787393 0.683E-03 1.0905163751 0.0182185799 36.0590 - 13 -217.4737288448 0.677E-03 1.0879161946 0.0181886959 37.4737 - 14 -217.4736968019 0.627E-03 1.0874055293 0.0181842205 42.3439 - 16 -217.4738466833 0.555E-03 1.0884300946 0.0182083496 47.9525 - 20 -217.4737249742 0.474E-03 1.0881643126 0.0181711418 51.5827 - 21 -217.4737125539 0.451E-03 1.0883367561 0.0181626960 54.9675 - 24 -217.4737785827 0.404E-03 1.0894766622 0.0181636392 58.0334 - 25 -217.4738088122 0.388E-03 1.0903318726 0.0181570595 62.3025 - 27 -217.4736954426 0.367E-03 1.0892441063 0.0181444775 63.8724 - 28 -217.4737366538 0.362E-03 1.0895658264 0.0181501747 65.5382 - 29 -217.4737238616 0.350E-03 1.0893224743 0.0181511769 67.0298 - 30 -217.4737127414 0.338E-03 1.0896184287 0.0181476993 70.0408 - 31 -217.4736867718 0.328E-03 1.0893561233 0.0181440627 71.4606 - 32 -217.4737049112 0.318E-03 1.0892386913 0.0181500717 78.5707 - 35 -217.4735247901 0.318E-03 1.0875026912 0.0181266341 79.8761 - 37 -217.4734961226 0.303E-03 1.0868369928 0.0181331071 81.9655 - 38 -217.4734585143 0.298E-03 1.0866943608 0.0181244051 83.0403 - 39 -217.4734200125 0.292E-03 1.0864662827 0.0181195631 84.6309 - 40 -217.4733928062 0.265E-03 1.0861446856 0.0181176228 86.8314 - 41 -217.4734000025 0.259E-03 1.0863165261 0.0181173997 89.1286 - 42 -217.4733960877 0.252E-03 1.0864442484 0.0181151259 90.8471 - 43 -217.4733525316 0.250E-03 1.0858191856 0.0181123739 93.9394 - 45 -217.4733786704 0.242E-03 1.0862940859 0.0181135931 95.2730 - 46 -217.4733798421 0.237E-03 1.0864802240 0.0181121798 96.3558 - 47 -217.4733685224 0.232E-03 1.0862074824 0.0181129886 100.9040 + 3 -231.5282489451 0.104E-02 1.0192970871 0.0431011842 16.1750 + 4 -231.5273385802 0.122E-02 1.0139563133 0.0429589283 18.4664 + 5 -231.5268658319 0.107E-02 1.0103255015 0.0428881683 20.3881 + 6 -231.5265732071 0.913E-03 1.0098093900 0.0428013180 26.9029 + 8 -231.5264483652 0.655E-03 1.0097192821 0.0427433639 28.3982 + 9 -231.5262458908 0.612E-03 1.0093340142 0.0426804702 30.7754 + 10 -231.5260244926 0.591E-03 1.0078797011 0.0426385210 34.2815 + 11 -231.5262289518 0.573E-03 1.0091301738 0.0426722823 36.1315 + 13 -231.5264812635 0.519E-03 1.0094456967 0.0427637144 38.2301 + 14 -231.5266097883 0.497E-03 1.0097330122 0.0428032303 41.4525 + 15 -231.5265793410 0.463E-03 1.0095263769 0.0427999279 43.1974 + 17 -231.5267243606 0.508E-03 1.0110735811 0.0427989948 45.8424 + 18 -231.5264450764 0.556E-03 1.0090581639 0.0427672048 47.4174 + 19 -231.5263547667 0.534E-03 1.0084520988 0.0427524064 51.1803 + 20 -231.5263259178 0.507E-03 1.0083059084 0.0427463311 52.7005 + 22 -231.5260883451 0.521E-03 1.0061677234 0.0427334583 55.1194 + 23 -231.5262086740 0.513E-03 1.0071736452 0.0427439948 57.2797 + 24 -231.5260968738 0.503E-03 1.0065516320 0.0427214804 60.2275 + 27 -231.5260854809 0.462E-03 1.0062732249 0.0427245706 65.2907 + 28 -231.5261707866 0.453E-03 1.0066703333 0.0427475185 67.1365 + 29 -231.5263750519 0.483E-03 1.0078136680 0.0427835631 69.4183 + 30 -231.5264257430 0.469E-03 1.0083968814 0.0427864865 73.7656 + 32 -231.5263846035 0.440E-03 1.0080052638 0.0427866049 75.3414 + 33 -231.5264744694 0.436E-03 1.0085109258 0.0428071557 77.6014 + 34 -231.5264701702 0.421E-03 1.0085915632 0.0428041596 80.2524 + 35 -231.5265262704 0.413E-03 1.0088845769 0.0428183245 81.4778 + 36 -231.5265163616 0.401E-03 1.0087319104 0.0428228542 83.2275 + 38 -231.5265960195 0.384E-03 1.0088391493 0.0428510816 86.9744 + 40 -231.5266462052 0.385E-03 1.0089182522 0.0428649600 88.5604 + 41 -231.5265943914 0.379E-03 1.0082999672 0.0428661189 90.9589 + 42 -231.5265379890 0.374E-03 1.0079619206 0.0428539616 94.3794 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 234.932030 s ] [ CPU TIME: 16234.270456 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.778603 GB ] [ VIRT MEM : 9.542992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.342008 s ] [ CPU TIME: 15004.218537 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 234.932610 s ] [ CPU TIME: 16234.311897 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.778603 GB ] [ VIRT MEM : 9.542992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.342614 s ] [ CPU TIME: 15004.261828 s ] <<<<< .. * Number of selectors 81920 -* Number of comb teeth 96 +* 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 0.8128837342905598 +* Correlation ratio 0.7601689269900478 Summary at N_det = 81920 ----------------------------------- @@ -2554,26 +2553,26 @@ Summary at N_det = 81920 # ============ ============================= State 1 # ============ ============================= -# E -217.34685466 -# PT2 -0.12651387 0.00023194 -# rPT2 -0.12426309 0.00022781 +# E -231.32742368 +# PT2 -0.19911431 0.00037423 +# rPT2 -0.19093211 0.00035885 # -# E+PT2 -217.47336852 0.00023194 -# E+rPT2 -217.47111775 0.00022781 +# E+PT2 -231.52653799 0.00037423 +# E+rPT2 -231.51835579 0.00035885 # ============ ============================= N_det = 81920 N_states = 1 * State 1 - < S^2 > = 1.140992028729377E-002 - E = -217.346854655841 - Variance = 1.08620748239648 - PT norm = 0.134584503632187 - PT2 = -0.126513866524325 - rPT2 = -0.124263090579039 - E+PT2 = -217.473368522365 +/- 2.319368595554909E-004 - E+rPT2 = -217.471117746420 +/- 2.278105300182280E-004 + < S^2 > = 1.924876334151144E-002 + E = -231.327423682950 + Variance = 1.00796192057711 + PT norm = 0.207011984076075 + PT2 = -0.199114306009409 + rPT2 = -0.190932108761664 + E+PT2 = -231.526537988959 +/- 3.742280277430846E-004 + E+rPT2 = -231.518355791712 +/- 3.588498884220258E-004 ----- Energy components @@ -2582,11 +2581,11 @@ Summary at N_det = 81920 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.90085686243 - Vee = 439.833437472309 + Vnn = 203.879818974540 + Ven = -944.997491692356 + Vee = 278.784533798206 Vecp = 0.000000000000000E+000 - T = 273.443545328258 + T = 231.005715236660 @@ -2599,20 +2598,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1844 -217.48918747 - -0.2540 -217.48816589 - -0.3253 -217.48568128 - -0.3917 -217.48385619 - -0.4497 -217.48204726 - -0.4966 -217.48019172 - -0.5337 -217.47828067 + -0.2476 -231.57100165 + -0.3110 -231.57159338 + -0.3739 -231.57245968 + -0.4331 -231.57211229 + -0.4837 -231.57234873 + -0.5236 -231.57250215 + -0.5545 -231.57274156 =========== =================== -* Number of unique beta determinants 25138 -* Number of unique alpha determinants 25138 +* Number of unique beta determinants 21512 +* Number of unique alpha determinants 21501 -.. >>>>> [ RES MEM : 3.833061 GB ] [ VIRT MEM : 9.570080 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 237.073980 s ] [ CPU TIME: 16387.879452 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.777946 GB ] [ VIRT MEM : 9.534019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.230884 s ] [ CPU TIME: 15139.482427 s ] <<<<< .. Davidson Diagonalization @@ -2622,154 +2621,116 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 -* Memory(Gb) 0.2916712872684002 +* Memory(Gb) 0.2809595204889774 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.3468552238 0.011410 0.768E-02 - 2 -217.3908523339 0.002945 0.228E-03 - 3 -217.3911091018 0.002802 0.275E-04 - 4 -217.3911442088 0.002787 0.404E-06 - 5 -217.3911453238 0.002785 0.233E-07 - 6 -217.3911453655 0.002785 0.480E-09 - 7 -217.3911453668 0.002785 0.165E-10 + 1 -231.3274244212 0.019250 0.123E-01 + 2 -231.3771538417 0.006179 0.377E-03 + 3 -231.3775597647 0.005833 0.410E-04 + 4 -231.3776137482 0.005767 0.123E-05 + 5 -231.3776160236 0.005752 0.842E-07 + 6 -231.3776161835 0.005746 0.318E-08 + 7 -231.3776161909 0.005745 0.112E-09 + 8 -231.3776161912 0.005745 0.401E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 3.972939 GB ] [ VIRT MEM : 9.764420 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 251.588632 s ] [ CPU TIME: 17425.165156 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.916485 GB ] [ VIRT MEM : 9.738132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.090915 s ] [ CPU TIME: 16194.904953 s ] <<<<< .. -.. >>>>> [ RES MEM : 3.914547 GB ] [ VIRT MEM : 9.653572 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 251.596568 s ] [ CPU TIME: 17425.735686 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.850681 GB ] [ VIRT MEM : 9.627285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.099534 s ] [ CPU TIME: 16195.516394 s ] <<<<< .. -* Energy of state 1 -217.3911453668452 -* S^2 of state 1 0.2785030859789405E-02 +* Energy of state 1 -231.3776161911635 +* S^2 of state 1 0.5745357334890212E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 253.530562 s ] [ CPU TIME: 17489.355806 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.781403 GB ] [ VIRT MEM : 9.553551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.029705 s ] [ CPU TIME: 16254.941098 s ] <<<<< .. * Number of generators 163840 -.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 253.531319 s ] [ CPU TIME: 17489.411058 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.781403 GB ] [ VIRT MEM : 9.553551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.030532 s ] [ CPU TIME: 16254.999978 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 -* PT2 Energy denominator -217.3911453668452 +* PT2 Energy denominator -231.3776161911635 -.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 253.584295 s ] [ CPU TIME: 17493.214518 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.792908 GB ] [ VIRT MEM : 9.565639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.084546 s ] [ CPU TIME: 16258.824996 s ] <<<<< .. * Number of generators 163840 -.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 253.585075 s ] [ CPU TIME: 17493.270921 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.792908 GB ] [ VIRT MEM : 9.565639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.085325 s ] [ CPU TIME: 16258.880432 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 -* Number of tasks 268592 -* Number of fragmented tasks 27269 +* Number of tasks 268916 +* Number of fragmented tasks 27728 * Number of threads for PT2 72 * Memory (Gb) 1.782056587934494 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4770653038 0.281E-03 0.8023280748 0.0107516918 34.6703 - 4 -217.4780431476 0.113E-02 0.8183631502 0.0107624585 40.7716 - 6 -217.4780263556 0.730E-03 0.8189714220 0.0107535143 43.4392 - 7 -217.4782879540 0.664E-03 0.8228337590 0.0107592182 48.1816 - 8 -217.4778901124 0.705E-03 0.8163052066 0.0107383600 52.6453 - 9 -217.4777059341 0.648E-03 0.8135300633 0.0107223095 55.7915 - 10 -217.4776149531 0.647E-03 0.8125188567 0.0107095381 60.2669 - 11 -217.4779275496 0.666E-03 0.8161623437 0.0107257918 61.9715 - 12 -217.4782602823 0.696E-03 0.8200625238 0.0107546483 67.6541 - 13 -217.4782087264 0.641E-03 0.8191358364 0.0107628589 70.9693 - 14 -217.4783948928 0.622E-03 0.8198379674 0.0107986819 76.5983 - 15 -217.4785163222 0.591E-03 0.8206111377 0.0108198136 82.4795 - 18 -217.4784405199 0.545E-03 0.8175662132 0.0108302985 86.1836 - 19 -217.4784254982 0.525E-03 0.8184683200 0.0108044901 89.6423 - 20 -217.4783114999 0.511E-03 0.8175207316 0.0107935095 92.7338 - 22 -217.4782044566 0.468E-03 0.8156658693 0.0107931699 95.6712 - 23 -217.4781136929 0.457E-03 0.8149646552 0.0107757269 100.5393 - 24 -217.4781302027 0.437E-03 0.8148603505 0.0107786241 114.7666 - 28 -217.4783072665 0.420E-03 0.8157501241 0.0108169654 119.2726 - 29 -217.4783261294 0.406E-03 0.8157301204 0.0108210112 129.4333 - 32 -217.4783642559 0.422E-03 0.8160692031 0.0108285543 133.4043 - 33 -217.4784464742 0.418E-03 0.8162356979 0.0108484118 135.1463 - 34 -217.4784420433 0.405E-03 0.8165804737 0.0108446975 138.7669 - 35 -217.4785307680 0.403E-03 0.8171510658 0.0108575836 148.8883 - 38 -217.4786446083 0.381E-03 0.8191041290 0.0108594830 151.5225 - 39 -217.4786431003 0.371E-03 0.8190652932 0.0108594389 156.5543 - 41 -217.4787004540 0.366E-03 0.8205735530 0.0108541848 158.8976 - 42 -217.4786661745 0.359E-03 0.8204258183 0.0108504462 164.6393 - 43 -217.4785543750 0.368E-03 0.8188184069 0.0108415549 167.6343 - 44 -217.4786283453 0.367E-03 0.8200792650 0.0108450645 170.2294 - 45 -217.4785743239 0.363E-03 0.8192659279 0.0108409099 173.9803 - 46 -217.4785569302 0.355E-03 0.8193941510 0.0108362534 175.9243 - 47 -217.4785402685 0.348E-03 0.8192133445 0.0108341513 179.1943 - 48 -217.4785983992 0.346E-03 0.8195007066 0.0108443325 182.2923 - 50 -217.4785665325 0.338E-03 0.8184082513 0.0108501309 186.9125 - 51 -217.4786266788 0.301E-03 0.8189802984 0.0108552273 188.3443 - 53 -217.4785352479 0.300E-03 0.8175507939 0.0108524218 192.2989 - 54 -217.4785165923 0.295E-03 0.8171581371 0.0108518138 198.1543 - 55 -217.4784966851 0.290E-03 0.8169925712 0.0108511404 199.5663 - 56 -217.4784716519 0.286E-03 0.8167394429 0.0108502870 201.1283 - 58 -217.4784781997 0.277E-03 0.8166953808 0.0108511093 205.4488 - 60 -217.4785515282 0.281E-03 0.8175583609 0.0108570946 207.8788 - 62 -217.4785618688 0.276E-03 0.8174550707 0.0108632411 214.6913 - 63 -217.4785478144 0.272E-03 0.8172931488 0.0108623711 218.6843 - 65 -217.4784894428 0.268E-03 0.8167601162 0.0108546901 219.7433 - 68 -217.4784963676 0.258E-03 0.8173585909 0.0108471159 224.9352 - 69 -217.4784966734 0.254E-03 0.8174993330 0.0108458734 227.6913 - 71 -217.4785367344 0.253E-03 0.8181557805 0.0108470312 229.1634 - 73 -217.4785643308 0.247E-03 0.8183603326 0.0108501432 233.0036 - 74 -217.4785682168 0.244E-03 0.8181126914 0.0108538060 237.8267 - 75 -217.4785848402 0.241E-03 0.8180931718 0.0108584047 239.8623 - 76 -217.4785598283 0.240E-03 0.8177804803 0.0108572874 241.9826 - 77 -217.4785367335 0.238E-03 0.8174610784 0.0108555158 248.0695 - 78 -217.4784724279 0.217E-03 0.8166886907 0.0108524548 250.0396 - 81 -217.4784655032 0.211E-03 0.8165948018 0.0108532734 252.1733 - 82 -217.4784306523 0.211E-03 0.8160083073 0.0108521094 255.1013 - 84 -217.4784619882 0.207E-03 0.8161328046 0.0108568053 258.9891 - 85 -217.4785043596 0.209E-03 0.8167400283 0.0108594642 264.8379 - 86 -217.4785078768 0.207E-03 0.8166160285 0.0108611171 266.2252 - 87 -217.4785260747 0.205E-03 0.8166719905 0.0108647788 268.9688 - 89 -217.4785123560 0.202E-03 0.8164954059 0.0108641508 272.4003 - 91 -217.4784957977 0.197E-03 0.8156832512 0.0108712734 276.6494 - 92 -217.4784841637 0.196E-03 0.8155393440 0.0108701460 278.7637 - 93 -217.4784860644 0.193E-03 0.8156128082 0.0108694459 281.5241 - 95 -217.4784601907 0.190E-03 0.8151439029 0.0108681339 290.7384 - 101 -217.4784366990 0.183E-03 0.8147087990 0.0108678423 294.3727 - 103 -217.4784004674 0.183E-03 0.8142308120 0.0108644078 298.0753 - 104 -217.4783856005 0.182E-03 0.8141168176 0.0108625778 300.4793 - 105 -217.4784097364 0.181E-03 0.8143898746 0.0108644805 301.7353 - 106 -217.4783641028 0.169E-03 0.8141559724 0.0108568736 304.0603 - 107 -217.4783791688 0.168E-03 0.8143836559 0.0108570148 306.7656 - 110 -217.4783587389 0.166E-03 0.8141334054 0.0108556531 308.5963 - 111 -217.4783489152 0.164E-03 0.8139932938 0.0108552637 316.0036 - 112 -217.4783387259 0.163E-03 0.8138355829 0.0108543438 317.9178 - 114 -217.4783605106 0.162E-03 0.8141059023 0.0108568422 325.6378 + 3 -231.5335044503 0.104E-02 0.8499584242 0.0309940598 34.4465 + 4 -231.5333335871 0.724E-03 0.8474422673 0.0309956687 35.8650 + 5 -231.5332158599 0.578E-03 0.8443315204 0.0310384824 37.7698 + 6 -231.5330459103 0.498E-03 0.8448370678 0.0309674602 46.2887 + 8 -231.5327358738 0.469E-03 0.8432768711 0.0309148377 49.5654 + 9 -231.5326330276 0.425E-03 0.8421643471 0.0309095417 55.3480 + 10 -231.5328770871 0.455E-03 0.8433341182 0.0309631489 62.0610 + 11 -231.5325800496 0.511E-03 0.8411348643 0.0309384130 66.3110 + 13 -231.5324440198 0.487E-03 0.8418242724 0.0308631174 67.8503 + 14 -231.5322931237 0.476E-03 0.8417192178 0.0308073393 72.3115 + 15 -231.5319891868 0.540E-03 0.8400241134 0.0307333016 75.5151 + 17 -231.5320215876 0.482E-03 0.8404452018 0.0307292899 79.3565 + 18 -231.5317345596 0.470E-03 0.8388759539 0.0306752630 82.8280 + 19 -231.5315618410 0.478E-03 0.8379496430 0.0306340401 87.6691 + 20 -231.5318396092 0.533E-03 0.8399094453 0.0306790759 90.0557 + 22 -231.5317413370 0.488E-03 0.8389935990 0.0306731225 91.8159 + 23 -231.5316919367 0.469E-03 0.8383728448 0.0306691448 95.8840 + 24 -231.5316495842 0.451E-03 0.8377041340 0.0306808222 107.2630 + 27 -231.5318886019 0.427E-03 0.8388835715 0.0307324804 112.5772 + 28 -231.5319339034 0.413E-03 0.8393362095 0.0307379246 114.8730 + 29 -231.5319465788 0.399E-03 0.8397247431 0.0307289025 117.8990 + 30 -231.5320196020 0.392E-03 0.8402037219 0.0307399613 122.0070 + 31 -231.5321038852 0.389E-03 0.8408960609 0.0307479360 124.5371 + 32 -231.5321331571 0.377E-03 0.8417508907 0.0307326128 130.4590 + 34 -231.5321040301 0.356E-03 0.8415293518 0.0307309208 135.3390 + 35 -231.5321492928 0.349E-03 0.8420834710 0.0307250167 139.3042 + 36 -231.5321116046 0.341E-03 0.8420241157 0.0307141603 145.2074 + 39 -231.5321997683 0.343E-03 0.8426207237 0.0307300481 146.7530 + 41 -231.5320818257 0.337E-03 0.8415273414 0.0307250682 154.9112 + 42 -231.5320621332 0.329E-03 0.8414134898 0.0307230085 156.8340 + 43 -231.5320951746 0.323E-03 0.8415691211 0.0307330358 159.7541 + 44 -231.5322148656 0.308E-03 0.8420997626 0.0307607672 161.7864 + 45 -231.5321929688 0.302E-03 0.8415463324 0.0307716611 165.5722 + 47 -231.5321200197 0.311E-03 0.8408770013 0.0307626529 171.4009 + 48 -231.5322086901 0.317E-03 0.8416459328 0.0307718168 174.3880 + 50 -231.5322684997 0.317E-03 0.8421829588 0.0307747959 179.8878 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 579.965697 s ] [ CPU TIME: 40832.216077 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.466328 GB ] [ VIRT MEM : 10.016140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 416.941920 s ] [ CPU TIME: 29166.809288 s ] <<<<< .. * Number of generators 163840 -.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 579.966485 s ] [ CPU TIME: 40832.272364 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.466328 GB ] [ VIRT MEM : 10.016140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 416.942716 s ] [ CPU TIME: 29166.865999 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 @@ -2777,7 +2738,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8712849098845493 +* Correlation ratio 0.8136536162396729 Summary at N_det = 163840 ----------------------------------- @@ -2785,26 +2746,26 @@ Summary at N_det = 163840 # ============ ============================= State 1 # ============ ============================= -# E -217.39114537 -# PT2 -0.08722943 0.00015869 -# rPT2 -0.08629264 0.00015699 +# E -231.37761619 +# PT2 -0.15471551 0.00031747 +# rPT2 -0.15009588 0.00030799 # -# E+PT2 -217.47837480 0.00015869 -# E+rPT2 -217.47743801 0.00015699 +# E+PT2 -231.53233170 0.00031747 +# E+rPT2 -231.52771207 0.00030799 # ============ ============================= N_det = 163840 N_states = 1 * State 1 - < S^2 > = 2.785030859789405E-003 - E = -217.391145366845 - Variance = 0.814483544251106 - PT norm = 0.104192211146789 - PT2 = -8.722943336929331E-002 - rPT2 = -8.629263902483028E-002 - E+PT2 = -217.478374800214 +/- 1.586940558272917E-004 - E+rPT2 = -217.477438005870 +/- 1.569897722127286E-004 + < S^2 > = 5.745357334890212E-003 + E = -231.377616191164 + Variance = 0.842810216939082 + PT norm = 0.175436269300605 + PT2 = -0.154715511838090 + rPT2 = -0.150095878221342 + E+PT2 = -231.532331703002 +/- 3.174729822220632E-004 + E+rPT2 = -231.527712069385 +/- 3.079935910242559E-004 ----- Energy components @@ -2813,11 +2774,11 @@ Summary at N_det = 163840 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.85224684682 - Vee = 439.713206203365 + Vnn = 203.879818974540 + Ven = -945.060043655319 + Vee = 278.750627761135 Vecp = 0.000000000000000E+000 - T = 273.470875870595 + T = 231.051980728481 @@ -2830,20 +2791,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1243 -217.49180159 - -0.1844 -217.49042809 - -0.2540 -217.48939665 - -0.3253 -217.48753087 - -0.3917 -217.48599680 - -0.4497 -217.48447687 - -0.4966 -217.48293546 + -0.1909 -231.56210160 + -0.2476 -231.56677405 + -0.3110 -231.56869917 + -0.3739 -231.57003406 + -0.4331 -231.57029004 + -0.4837 -231.57073215 + -0.5236 -231.57102609 =========== =================== -* Number of unique beta determinants 51900 -* Number of unique alpha determinants 52314 +* Number of unique beta determinants 49242 +* Number of unique alpha determinants 48335 -.. >>>>> [ RES MEM : 4.572495 GB ] [ VIRT MEM : 10.087780 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 587.414846 s ] [ CPU TIME: 41366.570197 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.546333 GB ] [ VIRT MEM : 10.090385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 425.723516 s ] [ CPU TIME: 29618.721383 s ] <<<<< .. Davidson Diagonalization @@ -2853,159 +2814,119 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 -* Memory(Gb) 0.5892385654151440 +* Memory(Gb) 0.5801634006202221 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.3911454229 0.002785 0.202E-02 - 2 -217.4032870159 0.000323 0.356E-04 - 3 -217.4033752575 0.000304 0.202E-05 - 4 -217.4033798441 0.000314 0.374E-06 - 5 -217.4033802261 0.000318 0.239E-07 - 6 -217.4033802740 0.000319 0.444E-09 - 7 -217.4033802756 0.000319 0.120E-10 + 1 -231.3776162303 0.005745 0.456E-02 + 2 -231.3960192250 0.001739 0.565E-03 + 3 -231.3966488244 0.001779 0.635E-04 + 4 -231.3968162312 0.002075 0.201E-04 + 5 -231.3968437426 0.002146 0.520E-06 + 6 -231.3968448953 0.002139 0.307E-07 + 7 -231.3968449692 0.002128 0.329E-08 + 8 -231.3968449757 0.002126 0.251E-09 + 9 -231.3968449763 0.002125 0.181E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 4.838264 GB ] [ VIRT MEM : 10.494537 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 637.233230 s ] [ CPU TIME: 44921.121462 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.864952 GB ] [ VIRT MEM : 10.442394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.262413 s ] [ CPU TIME: 33347.700327 s ] <<<<< .. -.. >>>>> [ RES MEM : 4.574623 GB ] [ VIRT MEM : 10.126850 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 637.263395 s ] [ CPU TIME: 44923.287459 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.572021 GB ] [ VIRT MEM : 10.074707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.322344 s ] [ CPU TIME: 33352.005260 s ] <<<<< .. -* Energy of state 1 -217.4033802755755 -* S^2 of state 1 0.3187470515377968E-03 +* Energy of state 1 -231.3968449763015 +* S^2 of state 1 0.2125017543571094E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 640.735649 s ] [ CPU TIME: 44997.932959 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.565071 GB ] [ VIRT MEM : 10.064449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.815411 s ] [ CPU TIME: 33428.040449 s ] <<<<< .. -* Number of generators 327678 +* Number of generators 327677 -.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 640.736826 s ] [ CPU TIME: 44998.016633 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.565071 GB ] [ VIRT MEM : 10.064449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.816606 s ] [ CPU TIME: 33428.126844 s ] <<<<< .. -* Number of selectors 327678 +* Number of selectors 327677 * Number of comb teeth 100 * pt2_n_tasks_max 33 -* PT2 Energy denominator -217.4033802755755 +* PT2 Energy denominator -231.3968449763015 -.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 640.878549 s ] [ CPU TIME: 45008.053127 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.604847 GB ] [ VIRT MEM : 10.104008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.932778 s ] [ CPU TIME: 33436.469869 s ] <<<<< .. -* Number of generators 327678 +* Number of generators 327677 -.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 640.879684 s ] [ CPU TIME: 45008.133897 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.604847 GB ] [ VIRT MEM : 10.104008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.933941 s ] [ CPU TIME: 33436.553757 s ] <<<<< .. -* Number of selectors 327678 +* Number of selectors 327677 * Number of comb teeth 100 * pt2_n_tasks_max 33 -* Number of tasks 495722 -* Number of fragmented tasks 29355 +* Number of tasks 502793 +* Number of fragmented tasks 31298 * Number of threads for PT2 72 -* Memory (Gb) 3.557101737931371 +* Memory (Gb) 3.557101710848510 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4791123641 0.297E-02 0.7184605174 0.0089903225 57.4995 - 4 -217.4791752647 0.206E-02 0.7176567947 0.0089878661 86.5854 - 5 -217.4797652139 0.168E-02 0.7248220468 0.0090401526 90.4963 - 6 -217.4796566896 0.136E-02 0.7234798033 0.0090336643 97.5863 - 8 -217.4799259518 0.980E-03 0.7260084492 0.0090712486 105.4304 - 10 -217.4794871054 0.863E-03 0.7207957022 0.0090351286 122.6546 - 12 -217.4796161694 0.718E-03 0.7234675912 0.0090284023 133.3974 - 13 -217.4793654394 0.707E-03 0.7208337026 0.0090001722 141.9204 - 14 -217.4796946007 0.734E-03 0.7252654517 0.0090231663 149.2464 - 15 -217.4797423325 0.685E-03 0.7254307893 0.0090302304 151.1013 - 16 -217.4797132741 0.640E-03 0.7252855425 0.0090275019 152.4994 - 17 -217.4800154830 0.675E-03 0.7293992362 0.0090477911 159.5280 - 18 -217.4800583197 0.636E-03 0.7311039633 0.0090379249 161.3754 - 19 -217.4801053474 0.603E-03 0.7325843394 0.0090419201 181.4729 - 22 -217.4800233826 0.529E-03 0.7333900135 0.0090119158 183.3723 - 24 -217.4799421975 0.487E-03 0.7330761750 0.0090024400 194.7679 - 25 -217.4798816670 0.471E-03 0.7324585334 0.0089951523 207.0017 - 26 -217.4796447216 0.512E-03 0.7296371843 0.0089721040 208.6113 - 27 -217.4797197903 0.498E-03 0.7310993448 0.0089756683 223.5665 - 30 -217.4797422016 0.482E-03 0.7323725920 0.0089589652 241.3873 - 33 -217.4796294145 0.455E-03 0.7310777109 0.0089418081 252.8513 - 34 -217.4795721460 0.445E-03 0.7305073726 0.0089354562 266.2996 - 38 -217.4798890809 0.438E-03 0.7338566296 0.0089660456 270.3569 - 39 -217.4798384414 0.429E-03 0.7332749439 0.0089632449 283.0043 - 42 -217.4797204373 0.405E-03 0.7325104836 0.0089443131 299.2807 - 43 -217.4797005268 0.396E-03 0.7322078171 0.0089439044 313.4134 - 47 -217.4795502535 0.374E-03 0.7313810005 0.0089197336 327.6213 - 51 -217.4795534921 0.351E-03 0.7313176750 0.0089192933 342.3870 - 52 -217.4795258878 0.346E-03 0.7311630602 0.0089137069 344.9933 - 53 -217.4794468291 0.348E-03 0.7299172996 0.0089119090 346.5243 - 54 -217.4794521658 0.342E-03 0.7300333048 0.0089114672 358.9660 - 55 -217.4794411111 0.336E-03 0.7300279584 0.0089093728 360.3084 - 59 -217.4794475868 0.326E-03 0.7298354681 0.0089133355 374.5087 - 60 -217.4794826365 0.322E-03 0.7303833584 0.0089154245 381.8288 - 64 -217.4794993039 0.304E-03 0.7306599404 0.0089139923 388.2884 - 65 -217.4794381515 0.305E-03 0.7300139695 0.0089081219 391.8173 - 68 -217.4794680080 0.292E-03 0.7302630329 0.0089116478 395.8753 - 69 -217.4794545790 0.288E-03 0.7300406266 0.0089112551 409.8123 - 71 -217.4794235290 0.286E-03 0.7299358428 0.0089057870 418.4993 - 74 -217.4793816256 0.280E-03 0.7298202251 0.0088971137 425.1077 - 75 -217.4794058161 0.277E-03 0.7300912522 0.0088998100 428.6234 - 77 -217.4794300912 0.271E-03 0.7306209240 0.0088992662 441.2204 - 78 -217.4794357383 0.267E-03 0.7305485229 0.0089020113 445.9654 - 80 -217.4794052604 0.261E-03 0.7302307222 0.0088992733 456.0363 - 81 -217.4794148364 0.258E-03 0.7304905273 0.0088980708 457.6573 - 82 -217.4794066778 0.255E-03 0.7302395205 0.0088985196 462.2003 - 84 -217.4794724773 0.257E-03 0.7308708214 0.0089059922 468.8273 - 89 -217.4795551063 0.248E-03 0.7319240532 0.0089141709 489.3042 - 91 -217.4795936116 0.245E-03 0.7326285135 0.0089159747 498.5653 - 92 -217.4796074555 0.243E-03 0.7328029748 0.0089167521 500.5243 - 95 -217.4796373249 0.236E-03 0.7333115466 0.0089174261 509.6095 - 97 -217.4796025318 0.233E-03 0.7328379677 0.0089146698 512.1554 - 100 -217.4796185327 0.216E-03 0.7325340940 0.0089254663 518.7583 - 103 -217.4795861529 0.213E-03 0.7322326854 0.0089230900 539.4356 - 109 -217.4796174461 0.205E-03 0.7326418569 0.0089257838 551.2783 - 112 -217.4796169352 0.199E-03 0.7324117874 0.0089276067 562.1167 - 114 -217.4795755582 0.183E-03 0.7319711972 0.0089252137 570.5033 - 118 -217.4795820439 0.178E-03 0.7321337288 0.0089239845 581.6814 - 120 -217.4796014263 0.177E-03 0.7323018248 0.0089269127 587.1274 - 123 -217.4796258848 0.177E-03 0.7327740100 0.0089288484 600.0113 - 124 -217.4796117120 0.176E-03 0.7325160661 0.0089280673 610.2263 - 126 -217.4796195592 0.161E-03 0.7327613926 0.0089261621 618.9624 - 129 -217.4796245445 0.157E-03 0.7328111044 0.0089262793 626.9433 - 133 -217.4796270324 0.153E-03 0.7326875283 0.0089280494 630.5275 - 135 -217.4796111406 0.151E-03 0.7324952599 0.0089265462 641.1389 - 136 -217.4796001996 0.150E-03 0.7323492072 0.0089256634 642.6114 - 137 -217.4795903201 0.150E-03 0.7321845171 0.0089253443 651.3955 - 138 -217.4795829021 0.149E-03 0.7321514568 0.0089240140 655.8376 - 139 -217.4795912736 0.148E-03 0.7322366886 0.0089248950 657.8708 - 143 -217.4795853700 0.146E-03 0.7322867360 0.0089228817 662.6528 - 147 -217.4795664429 0.143E-03 0.7318962551 0.0089221960 683.8964 - 150 -217.4795722273 0.141E-03 0.7320793030 0.0089213581 692.4842 + 3 -231.5375601637 0.738E-03 0.7958817979 0.0268461013 66.7342 + 4 -231.5373427614 0.549E-03 0.7942532854 0.0267872542 71.6434 + 5 -231.5363416096 0.116E-02 0.7900107834 0.0265160763 77.6921 + 6 -231.5364958729 0.926E-03 0.7909642630 0.0265335284 97.3051 + 9 -231.5364281998 0.651E-03 0.7873102021 0.0266053084 107.3659 + 10 -231.5363197489 0.591E-03 0.7864352918 0.0266000241 109.0341 + 11 -231.5363347046 0.533E-03 0.7869060843 0.0265972062 116.8771 + 12 -231.5361960585 0.506E-03 0.7863599196 0.0265672629 130.2191 + 15 -231.5361003408 0.450E-03 0.7847196316 0.0265944385 143.5564 + 18 -231.5363572130 0.457E-03 0.7867458593 0.0266247649 144.6991 + 19 -231.5365437766 0.472E-03 0.7878512817 0.0266489633 149.6561 + 20 -231.5364860516 0.451E-03 0.7871937349 0.0266397828 166.8982 + 22 -231.5364414386 0.416E-03 0.7872537222 0.0266210720 173.0690 + 24 -231.5364937667 0.382E-03 0.7871935152 0.0266422575 188.3139 + 25 -231.5365571702 0.372E-03 0.7880605399 0.0266381604 190.8996 + 26 -231.5366610659 0.372E-03 0.7884850836 0.0266675478 193.5009 + 27 -231.5367369722 0.366E-03 0.7888610301 0.0266846338 196.9591 + 29 -231.5369916480 0.357E-03 0.7911278811 0.0267079303 214.9610 + 31 -231.5368826140 0.350E-03 0.7903723868 0.0267028162 225.4351 + 32 -231.5368525626 0.340E-03 0.7904792400 0.0266881802 227.8734 + 35 -231.5367399252 0.321E-03 0.7895364494 0.0266728029 238.1660 + 36 -231.5366946543 0.315E-03 0.7890997166 0.0266702394 240.2723 + 37 -231.5367337481 0.309E-03 0.7893115760 0.0266783323 255.7142 + 39 -231.5367305175 0.286E-03 0.7890415262 0.0266892956 262.5541 + 41 -231.5368140013 0.279E-03 0.7896349526 0.0267015409 271.9917 + 42 -231.5367839663 0.274E-03 0.7893541346 0.0266975489 274.6781 + 43 -231.5367654082 0.268E-03 0.7893290216 0.0266928777 284.6910 + 45 -231.5366426395 0.274E-03 0.7886599536 0.0266679686 290.1601 + 48 -231.5366660332 0.277E-03 0.7886004078 0.0266833707 298.6678 + 50 -231.5366299617 0.268E-03 0.7885611945 0.0266682719 303.0070 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1334.772223 s ] [ CPU TIME: 94698.860948 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.347969 GB ] [ VIRT MEM : 10.272667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 786.996745 s ] [ CPU TIME: 55230.209119 s ] <<<<< .. -* Number of generators 327678 +* Number of generators 327677 -.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1334.773375 s ] [ CPU TIME: 94698.942550 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.347969 GB ] [ VIRT MEM : 10.272667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 786.997888 s ] [ CPU TIME: 55230.291585 s ] <<<<< .. -* Number of selectors 327678 +* Number of selectors 327677 * 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 0.8876010075351741 +* Correlation ratio 0.8321483044372169 Summary at N_det = 327680 ----------------------------------- @@ -3013,26 +2934,26 @@ Summary at N_det = 327680 # ============ ============================= State 1 # ============ ============================= -# E -217.40338028 -# PT2 -0.07619195 0.00014123 -# rPT2 -0.07551823 0.00013998 +# E -231.39684498 +# PT2 -0.13970004 0.00027649 +# rPT2 -0.13607280 0.00026931 # -# E+PT2 -217.47957223 0.00014123 -# E+rPT2 -217.47889850 0.00013998 +# E+PT2 -231.53654502 0.00027649 +# E+rPT2 -231.53291778 0.00026931 # ============ ============================= N_det = 327680 N_states = 1 * State 1 - < S^2 > = 3.187470515377968E-004 - E = -217.403380275576 - Variance = 0.732079303000732 - PT norm = 9.445294097707746E-002 - PT2 = -7.619195168143157E-002 - rPT2 = -7.551822654244915E-002 - E+PT2 = -217.479572227257 +/- 1.412320703892564E-004 - E+rPT2 = -217.478898502118 +/- 1.399832298732710E-004 + < S^2 > = 2.125017543571094E-003 + E = -231.396844976301 + Variance = 0.788005056879011 + PT norm = 0.163268524204638 + PT2 = -0.139700042650121 + rPT2 = -0.136072802876706 + E+PT2 = -231.536545018952 +/- 2.764891747855805E-004 + E+rPT2 = -231.532917779178 +/- 2.693102755334699E-004 ----- Energy components @@ -3041,11 +2962,11 @@ Summary at N_det = 327680 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.84506284853 - Vee = 439.680793127843 + Vnn = 203.879818974540 + Ven = -945.078467422913 + Vee = 278.729964594684 Vecp = 0.000000000000000E+000 - T = 273.483870039098 + T = 231.071838877389 @@ -3058,20 +2979,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.0863 -217.48913517 - -0.1243 -217.49121029 - -0.1844 -217.49043814 - -0.2540 -217.48964773 - -0.3253 -217.48816780 - -0.3917 -217.48689163 - -0.4497 -217.48561320 + -0.1501 -231.58343134 + -0.1909 -231.56724496 + -0.2476 -231.56834207 + -0.3110 -231.56931474 + -0.3739 -231.57021075 + -0.4331 -231.57038100 + -0.4837 -231.57071842 =========== =================== -* Number of unique beta determinants 106419 -* Number of unique alpha determinants 110018 +* Number of unique beta determinants 94263 +* Number of unique alpha determinants 93062 -.. >>>>> [ RES MEM : 5.606339 GB ] [ VIRT MEM : 10.707375 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1350.726463 s ] [ CPU TIME: 95839.226303 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.438198 GB ] [ VIRT MEM : 10.358536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 799.541095 s ] [ CPU TIME: 56130.521730 s ] <<<<< .. Davidson Diagonalization @@ -3081,169 +3002,161 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 -* Memory(Gb) 1.194275449961424 +* Memory(Gb) 1.147732734680176 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.4033802869 0.000319 0.210E-03 - 2 -217.4046980229 0.000476 0.183E-04 - 3 -217.4047299487 0.000503 0.260E-05 - 4 -217.4047350848 0.000518 0.620E-06 - 5 -217.4047359195 0.000522 0.165E-07 - 6 -217.4047359647 0.000522 0.688E-09 - 7 -217.4047359674 0.000521 0.493E-10 + 1 -231.3968450194 0.002125 0.123E-02 + 2 -231.4017497632 0.002348 0.393E-03 + 3 -231.4021868885 0.002648 0.814E-04 + 4 -231.4024255670 0.003001 0.297E-04 + 5 -231.4024737594 0.003060 0.177E-05 + 6 -231.4024785991 0.002986 0.283E-06 + 7 -231.4024792398 0.002943 0.383E-07 + 8 -231.4024793458 0.002930 0.626E-08 + 9 -231.4024793612 0.002929 0.720E-09 + 10 -231.4024793627 0.002931 0.642E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 6.117447 GB ] [ VIRT MEM : 11.466316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1455.755549 s ] [ CPU TIME: 103284.180149 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.037109 GB ] [ VIRT MEM : 11.078266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.806577 s ] [ CPU TIME: 64524.654832 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.590279 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1455.829994 s ] [ CPU TIME: 103289.526791 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.421894 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.900123 s ] [ CPU TIME: 64531.140348 s ] <<<<< .. -* Energy of state 1 -217.4047359674489 -* S^2 of state 1 0.5211408303690693E-03 +* Energy of state 1 -231.4024793627027 +* S^2 of state 1 0.2930570919888855E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1462.915544 s ] [ CPU TIME: 103407.556726 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.425854 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 926.039697 s ] [ CPU TIME: 64658.642090 s ] <<<<< .. -* Number of generators 655348 +* Number of generators 655350 -.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1462.917403 s ] [ CPU TIME: 103407.686201 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.425854 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 926.041637 s ] [ CPU TIME: 64658.781695 s ] <<<<< .. -* Number of selectors 655348 +* Number of selectors 655350 * Number of comb teeth 100 * pt2_n_tasks_max 66 -* PT2 Energy denominator -217.4047359674489 +* PT2 Energy denominator -231.4024793627027 -.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1463.268190 s ] [ CPU TIME: 103432.509295 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.503120 GB ] [ VIRT MEM : 10.422989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 926.343277 s ] [ CPU TIME: 64680.443000 s ] <<<<< .. -* Number of generators 655348 +* Number of generators 655350 -.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1463.270035 s ] [ CPU TIME: 103432.642140 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.503120 GB ] [ VIRT MEM : 10.422989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 926.345145 s ] [ CPU TIME: 64680.577366 s ] <<<<< .. -* Number of selectors 655348 +* Number of selectors 655350 * Number of comb teeth 100 * pt2_n_tasks_max 66 -* Number of tasks 967898 -* Number of fragmented tasks 29570 +* Number of tasks 995686 +* Number of fragmented tasks 33208 * Number of threads for PT2 72 -* Memory (Gb) 7.107228651493788 +* Memory (Gb) 7.107228705659509 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4809480015 0.901E-03 0.7392110371 0.0088041913 116.5021 - 4 -217.4797856901 0.135E-02 0.7304146761 0.0086946023 140.1469 - 5 -217.4789342768 0.137E-02 0.7217445850 0.0085947706 150.7114 - 8 -217.4793490015 0.876E-03 0.7195111857 0.0087003803 184.6973 - 9 -217.4795893612 0.808E-03 0.7234618494 0.0086980574 205.1810 - 12 -217.4792799655 0.661E-03 0.7198464015 0.0086658641 227.4593 - 13 -217.4792090267 0.611E-03 0.7187560763 0.0086655035 233.2543 - 15 -217.4792383717 0.576E-03 0.7181625047 0.0086757279 255.8363 - 17 -217.4792077530 0.507E-03 0.7175067913 0.0086696035 262.3885 - 18 -217.4791512924 0.481E-03 0.7173105454 0.0086552334 264.0843 - 19 -217.4790169655 0.475E-03 0.7161201229 0.0086384680 301.1083 - 22 -217.4789263207 0.413E-03 0.7157368827 0.0086301450 333.4243 - 27 -217.4787311761 0.407E-03 0.7130652578 0.0086164427 354.9094 - 28 -217.4787510984 0.393E-03 0.7128563138 0.0086257925 360.6504 - 29 -217.4788081340 0.383E-03 0.7133582927 0.0086317717 372.6154 - 30 -217.4790089969 0.422E-03 0.7161922262 0.0086461023 391.5643 - 31 -217.4790733233 0.413E-03 0.7177637816 0.0086468826 410.0953 - 34 -217.4792564478 0.414E-03 0.7195164788 0.0086725857 453.8066 - 37 -217.4793792155 0.387E-03 0.7209099095 0.0086831764 460.4163 - 41 -217.4796160136 0.373E-03 0.7229285785 0.0087121880 470.4194 - 42 -217.4795652380 0.368E-03 0.7225085692 0.0087077494 498.0073 - 44 -217.4796109238 0.353E-03 0.7228969176 0.0087145458 513.2775 - 46 -217.4796406247 0.331E-03 0.7233966173 0.0087149365 516.5213 - 47 -217.4796120897 0.325E-03 0.7228858910 0.0087143977 536.6474 - 48 -217.4797254385 0.338E-03 0.7242890914 0.0087227443 541.8133 - 49 -217.4796745976 0.335E-03 0.7238273864 0.0087176736 550.5313 - 50 -217.4796812039 0.328E-03 0.7235798880 0.0087212126 567.8553 - 51 -217.4797403091 0.327E-03 0.7243219604 0.0087258816 573.0263 - 52 -217.4797411969 0.321E-03 0.7246832694 0.0087218819 578.1273 - 53 -217.4797440977 0.314E-03 0.7249281722 0.0087193969 579.2013 - 55 -217.4797061826 0.307E-03 0.7245720524 0.0087137021 591.4815 - 56 -217.4797051619 0.302E-03 0.7245297187 0.0087136291 608.1834 - 58 -217.4796471954 0.288E-03 0.7236210448 0.0087175068 617.3313 - 61 -217.4796664972 0.283E-03 0.7237522276 0.0087198867 626.9044 - 62 -217.4796893683 0.279E-03 0.7236562023 0.0087255450 631.5473 - 64 -217.4797813045 0.279E-03 0.7247064033 0.0087331052 636.3266 - 67 -217.4798483822 0.274E-03 0.7255853897 0.0087399853 649.9477 - 69 -217.4797736481 0.271E-03 0.7247169034 0.0087326838 652.3523 - 70 -217.4797716494 0.267E-03 0.7245265104 0.0087351624 682.0253 - 71 -217.4797219744 0.271E-03 0.7238265598 0.0087309923 693.8883 - 74 -217.4797499506 0.263E-03 0.7242674255 0.0087323785 706.2014 - 75 -217.4797735995 0.261E-03 0.7244826797 0.0087339699 712.0673 - 77 -217.4797352847 0.256E-03 0.7240053596 0.0087299364 725.5173 - 78 -217.4797586260 0.254E-03 0.7242205688 0.0087322456 732.1953 - 80 -217.4797232544 0.249E-03 0.7236255137 0.0087318614 740.4783 - 82 -217.4797247688 0.244E-03 0.7237629111 0.0087307887 758.5923 - 85 -217.4797715704 0.237E-03 0.7240460544 0.0087388706 763.4983 - 86 -217.4797919511 0.235E-03 0.7241074365 0.0087422166 784.9336 - 87 -217.4798102963 0.237E-03 0.7245512637 0.0087388560 790.5169 - 90 -217.4797726598 0.234E-03 0.7240785909 0.0087334233 793.2303 - 91 -217.4797790426 0.232E-03 0.7243221073 0.0087323779 798.2282 - 92 -217.4797748972 0.229E-03 0.7242275443 0.0087323933 799.4827 - 93 -217.4797737513 0.227E-03 0.7239924900 0.0087346205 818.3837 - 98 -217.4796333031 0.229E-03 0.7222525704 0.0087232666 843.1073 - 100 -217.4796730775 0.208E-03 0.7227918445 0.0087240076 853.5214 - 103 -217.4796984696 0.205E-03 0.7232603257 0.0087234559 874.2254 - 104 -217.4796813987 0.203E-03 0.7229477157 0.0087232471 878.0023 - 105 -217.4796897115 0.202E-03 0.7229381692 0.0087246011 897.2123 - 110 -217.4796630332 0.199E-03 0.7224466078 0.0087248721 903.1563 - 111 -217.4796340201 0.199E-03 0.7220441488 0.0087223861 911.6823 - 115 -217.4796578424 0.186E-03 0.7223860258 0.0087222196 931.1983 - 119 -217.4797134855 0.186E-03 0.7230940305 0.0087265179 934.1333 - 120 -217.4796895518 0.186E-03 0.7226963724 0.0087252052 941.5153 - 121 -217.4796620672 0.186E-03 0.7222899216 0.0087239153 966.8834 - 124 -217.4796470762 0.183E-03 0.7221992330 0.0087220513 973.9265 - 125 -217.4796535504 0.181E-03 0.7222932004 0.0087222887 983.8523 - 126 -217.4796397184 0.180E-03 0.7220346144 0.0087220025 994.9913 - 127 -217.4796511628 0.169E-03 0.7222625087 0.0087222136 996.8070 - 128 -217.4796432801 0.167E-03 0.7221013287 0.0087223461 1011.8747 - 129 -217.4796276496 0.167E-03 0.7218242397 0.0087217687 1022.8093 - 135 -217.4796608874 0.163E-03 0.7221891583 0.0087243641 1038.8433 - 136 -217.4796633185 0.162E-03 0.7221936687 0.0087253214 1043.8084 - 139 -217.4797022010 0.161E-03 0.7227420729 0.0087288492 1065.6133 - 141 -217.4796942598 0.159E-03 0.7225638275 0.0087291853 1067.4433 - 145 -217.4796657676 0.150E-03 0.7222959648 0.0087263798 1090.4823 - 146 -217.4796757480 0.150E-03 0.7224170024 0.0087269891 1091.8033 - 147 -217.4796719988 0.149E-03 0.7223355321 0.0087276762 1097.3920 - 149 -217.4796888746 0.147E-03 0.7226675500 0.0087272147 1114.2827 - 151 -217.4797091516 0.146E-03 0.7229690521 0.0087280141 1123.4864 - 153 -217.4796983399 0.145E-03 0.7227941198 0.0087275708 1131.0492 - 154 -217.4796863498 0.145E-03 0.7226752652 0.0087264185 1141.3987 - 155 -217.4796937766 0.144E-03 0.7227685036 0.0087268302 1158.8639 + 3 -231.5376951251 0.951E-03 0.7813561864 0.0253122229 105.4648 + 4 -231.5382564167 0.864E-03 0.7870076914 0.0252758921 135.2997 + 6 -231.5374800874 0.772E-03 0.7762756323 0.0252861461 147.4908 + 7 -231.5382891272 0.106E-02 0.7828062077 0.0253845182 157.9579 + 9 -231.5383068283 0.988E-03 0.7814786270 0.0254040427 182.3208 + 10 -231.5384837647 0.899E-03 0.7817911481 0.0254510744 188.0635 + 13 -231.5380068285 0.743E-03 0.7772736933 0.0253982180 200.0748 + 14 -231.5380917961 0.692E-03 0.7774716906 0.0254160127 227.6538 + 16 -231.5381046038 0.602E-03 0.7761791825 0.0254555587 231.8209 + 17 -231.5381244899 0.566E-03 0.7753800424 0.0254808139 236.4183 + 18 -231.5383849877 0.595E-03 0.7762816169 0.0255564260 252.7347 + 19 -231.5382754037 0.554E-03 0.7754847494 0.0255398718 255.5048 + 20 -231.5382294578 0.527E-03 0.7752871733 0.0255294408 257.2473 + 21 -231.5382698677 0.503E-03 0.7742586936 0.0255808368 267.6018 + 22 -231.5384516613 0.513E-03 0.7756704127 0.0256031526 283.6419 + 24 -231.5384847470 0.475E-03 0.7766188410 0.0255895508 296.5586 + 26 -231.5382191927 0.488E-03 0.7755740211 0.0255334824 301.3896 + 27 -231.5382493226 0.470E-03 0.7757345454 0.0255383493 324.7699 + 29 -231.5382178758 0.446E-03 0.7752080002 0.0255427245 345.1510 + 31 -231.5383000022 0.418E-03 0.7751941679 0.0255677344 352.9019 + 32 -231.5382535241 0.407E-03 0.7746997657 0.0255641011 366.5689 + 33 -231.5382276060 0.395E-03 0.7746661235 0.0255542691 380.3348 + 34 -231.5380500459 0.423E-03 0.7737569222 0.0255150217 387.4408 + 37 -231.5379640155 0.407E-03 0.7732647968 0.0254985226 404.4338 + 38 -231.5378897914 0.403E-03 0.7729379600 0.0254817956 409.6211 + 39 -231.5378984721 0.393E-03 0.7730823816 0.0254802898 412.3889 + 40 -231.5378840500 0.383E-03 0.7729176793 0.0254765357 417.3508 + 41 -231.5378258591 0.378E-03 0.7719916238 0.0254850957 426.0608 + 42 -231.5379069838 0.387E-03 0.7726074333 0.0254931764 455.7207 + 43 -231.5379497333 0.380E-03 0.7727616685 0.0255030231 457.5455 + 45 -231.5381411758 0.399E-03 0.7736763184 0.0255403328 464.9416 + 46 -231.5381157082 0.391E-03 0.7733849210 0.0255392325 466.8308 + 47 -231.5379615073 0.413E-03 0.7725391602 0.0255124254 473.9708 + 49 -231.5378948720 0.416E-03 0.7719305429 0.0255058126 475.4619 + 50 -231.5379313841 0.398E-03 0.7715292992 0.0255364312 504.9078 + 51 -231.5379961446 0.395E-03 0.7721681042 0.0255418189 507.4444 + 52 -231.5379544972 0.390E-03 0.7719959489 0.0255299331 511.9232 + 53 -231.5379747776 0.383E-03 0.7721574650 0.0255337874 514.3998 + 54 -231.5379140655 0.380E-03 0.7716991604 0.0255243147 523.7479 + 55 -231.5379650588 0.377E-03 0.7720588265 0.0255315541 532.1866 + 60 -231.5379310396 0.347E-03 0.7714241962 0.0255421325 546.5318 + 62 -231.5379590783 0.338E-03 0.7715759468 0.0255464231 547.8438 + 63 -231.5379815897 0.334E-03 0.7717670784 0.0255483937 553.2609 + 64 -231.5379757485 0.328E-03 0.7717506728 0.0255461533 570.7634 + 65 -231.5378918359 0.334E-03 0.7711897955 0.0255331330 574.9358 + 69 -231.5379444109 0.324E-03 0.7716193833 0.0255342795 576.4778 + 70 -231.5379455882 0.320E-03 0.7715171261 0.0255373140 584.3379 + 71 -231.5379315490 0.315E-03 0.7714484059 0.0255330879 588.5228 + 73 -231.5379904467 0.313E-03 0.7717181750 0.0255455098 604.5625 + 74 -231.5379702640 0.309E-03 0.7715452161 0.0255423932 612.9209 + 77 -231.5381566742 0.321E-03 0.7727187194 0.0255749134 634.7129 + 79 -231.5381867707 0.314E-03 0.7731002437 0.0255758008 645.8208 + 80 -231.5381739340 0.310E-03 0.7730924600 0.0255716667 648.8188 + 82 -231.5381925656 0.304E-03 0.7732223930 0.0255709116 664.0658 + 84 -231.5382488457 0.306E-03 0.7736143050 0.0255804926 678.5179 + 85 -231.5382801920 0.304E-03 0.7737945278 0.0255860194 682.6115 + 87 -231.5382471676 0.298E-03 0.7737250862 0.0255786660 694.6935 + 89 -231.5382636546 0.292E-03 0.7737072302 0.0255854279 702.8893 + 91 -231.5381917259 0.290E-03 0.7734109482 0.0255687942 715.3888 + 92 -231.5382034966 0.287E-03 0.7736075436 0.0255681961 718.2317 + 93 -231.5381884096 0.284E-03 0.7735479171 0.0255646761 726.4389 + 95 -231.5381978406 0.280E-03 0.7737103404 0.0255630787 729.7948 + 97 -231.5381880416 0.272E-03 0.7736838504 0.0255615573 740.9074 + 101 -231.5382832350 0.271E-03 0.7741092319 0.0255836765 742.2299 + 102 -231.5382516668 0.270E-03 0.7737013398 0.0255851452 745.5599 + 103 -231.5382302565 0.269E-03 0.7734574741 0.0255842113 764.7953 + 104 -231.5382224824 0.266E-03 0.7736096822 0.0255773522 781.1682 + 107 -231.5382131581 0.261E-03 0.7734615284 0.0255777212 782.4658 + 109 -231.5382693255 0.263E-03 0.7738961140 0.0255846717 784.7254 + 112 -231.5382978146 0.260E-03 0.7740728039 0.0255898920 798.9505 + 113 -231.5382929788 0.258E-03 0.7740900653 0.0255892025 804.4668 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2625.060340 s ] [ CPU TIME: 186618.536079 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.340313 GB ] [ VIRT MEM : 10.926384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1733.663632 s ] [ CPU TIME: 122410.499526 s ] <<<<< .. -* Number of generators 655348 +* Number of generators 655350 -.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2625.062242 s ] [ CPU TIME: 186618.673286 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.340313 GB ] [ VIRT MEM : 10.926384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1733.665487 s ] [ CPU TIME: 122410.631516 s ] <<<<< .. -* Number of selectors 655348 +* Number of selectors 655350 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8894139079543240 +* Correlation ratio 0.8370473829325514 Summary at N_det = 655360 ----------------------------------- @@ -3251,26 +3164,26 @@ Summary at N_det = 655360 # ============ ============================= State 1 # ============ ============================= -# E -217.40473597 -# PT2 -0.07496592 0.00013944 -# rPT2 -0.07431730 0.00013823 +# E -231.40247936 +# PT2 -0.13581362 0.00025805 +# rPT2 -0.13242497 0.00025161 # -# E+PT2 -217.47970188 0.00013944 -# E+rPT2 -217.47905326 0.00013823 +# E+PT2 -231.53829298 0.00025805 +# E+rPT2 -231.53490433 0.00025161 # ============ ============================= N_det = 655360 N_states = 1 * State 1 - < S^2 > = 5.211408303690693E-004 - E = -217.404735967449 - Variance = 0.722820845886815 - PT norm = 9.342219063392766E-002 - PT2 = -7.496591554326074E-002 - rPT2 = -7.431729605466465E-002 - E+PT2 = -217.479701882992 +/- 1.394356198280767E-004 - E+rPT2 = -217.479053263504 +/- 1.382291960851054E-004 + < S^2 > = 2.930570919888855E-003 + E = -231.402479362703 + Variance = 0.774090065340307 + PT norm = 0.159966254268533 + PT2 = -0.135813616096227 + rPT2 = -0.132424966804001 + E+PT2 = -231.538292978799 +/- 2.580491445056731E-004 + E+rPT2 = -231.534904329507 +/- 2.516106291636678E-004 ----- Energy components @@ -3279,11 +3192,11 @@ Summary at N_det = 655360 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.84242231248 - Vee = 439.675379628224 + Vnn = 203.879818974540 + Ven = -945.087207568346 + Vee = 278.720997668265 Vecp = 0.000000000000000E+000 - T = 273.485287310793 + T = 231.083911562838 @@ -3296,20 +3209,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.0755 -217.48863038 - -0.0863 -217.48910059 - -0.1243 -217.49103063 - -0.1844 -217.49042339 - -0.2540 -217.48974245 - -0.3253 -217.48846190 - -0.3917 -217.48734323 + -0.1361 -231.60702074 + -0.1501 -231.58724432 + -0.1909 -231.57011782 + -0.2476 -231.56978373 + -0.3110 -231.57019870 + -0.3739 -231.57078787 + -0.4331 -231.57084597 =========== =================== -* Number of unique beta determinants 209224 -* Number of unique alpha determinants 216441 +* Number of unique beta determinants 189804 +* Number of unique alpha determinants 187472 -.. >>>>> [ RES MEM : 5.259079 GB ] [ VIRT MEM : 10.056160 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2661.098948 s ] [ CPU TIME: 189173.082139 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.955811 GB ] [ VIRT MEM : 10.688389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1763.978631 s ] [ CPU TIME: 124501.689522 s ] <<<<< .. Davidson Diagonalization @@ -3319,180 +3232,157 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 -* Memory(Gb) 2.377806134521961 +* Memory(Gb) 2.299116302281618 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.4047359696 0.000521 0.114E-03 - 2 -217.4055339799 0.000714 0.618E-05 - 3 -217.4055443076 0.000735 0.114E-05 - 4 -217.4055461079 0.000751 0.157E-06 - 5 -217.4055464015 0.000758 0.857E-08 - 6 -217.4055464253 0.000759 0.310E-09 - 7 -217.4055464267 0.000759 0.283E-10 + 1 -231.4024793636 0.002931 0.663E-03 + 2 -231.4051778981 0.003293 0.935E-04 + 3 -231.4052783501 0.003425 0.167E-04 + 4 -231.4053183574 0.003653 0.584E-05 + 5 -231.4053288535 0.003752 0.460E-06 + 6 -231.4053301349 0.003743 0.156E-06 + 7 -231.4053304161 0.003734 0.158E-07 + 8 -231.4053304537 0.003731 0.171E-08 + 9 -231.4053304577 0.003729 0.198E-09 + 10 -231.4053304583 0.003728 0.298E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 6.295414 GB ] [ VIRT MEM : 11.505684 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2899.949270 s ] [ CPU TIME: 205977.725472 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.704346 GB ] [ VIRT MEM : 11.662376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2043.130751 s ] [ CPU TIME: 143888.948569 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.240944 GB ] [ VIRT MEM : 10.039364 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2900.075130 s ] [ CPU TIME: 205984.793969 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.474075 GB ] [ VIRT MEM : 10.196056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2043.286651 s ] [ CPU TIME: 143894.952986 s ] <<<<< .. -* Energy of state 1 -217.4055464266734 -* S^2 of state 1 0.7585958986979704E-03 +* Energy of state 1 -231.4053304583277 +* S^2 of state 1 0.3727960259263549E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2914.614650 s ] [ CPU TIME: 206195.104821 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.481037 GB ] [ VIRT MEM : 10.205845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2057.478748 s ] [ CPU TIME: 144101.856863 s ] <<<<< .. -* Number of generators 1310701 +* Number of generators 1310705 -.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2914.617943 s ] [ CPU TIME: 206195.341470 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.481037 GB ] [ VIRT MEM : 10.205845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2057.482177 s ] [ CPU TIME: 144102.103373 s ] <<<<< .. -* Number of selectors 1310701 +* Number of selectors 1310705 * Number of comb teeth 100 * pt2_n_tasks_max 132 -* PT2 Energy denominator -217.4055464266734 +* PT2 Energy denominator -231.4053304583277 -.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2915.402126 s ] [ CPU TIME: 206249.948033 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.595325 GB ] [ VIRT MEM : 10.321056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2058.159062 s ] [ CPU TIME: 144149.879096 s ] <<<<< .. -* Number of generators 1310701 +* Number of generators 1310705 -.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2915.405375 s ] [ CPU TIME: 206250.181281 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.595325 GB ] [ VIRT MEM : 10.321056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2058.162332 s ] [ CPU TIME: 144150.114193 s ] <<<<< .. -* Number of selectors 1310701 +* Number of selectors 1310705 * Number of comb teeth 100 * pt2_n_tasks_max 132 -* Number of tasks 1826313 -* Number of fragmented tasks 29636 +* Number of tasks 1878228 +* Number of fragmented tasks 34089 * Number of threads for PT2 72 -* Memory (Gb) 14.20748283069581 +* Memory (Gb) 14.20748293902725 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4786013970 0.152E-02 0.7073409597 0.0085599209 247.2852 - 4 -217.4780787011 0.119E-02 0.7000373408 0.0085146912 266.8620 - 6 -217.4789225604 0.937E-03 0.7127530304 0.0085205010 277.6119 - 7 -217.4792083692 0.842E-03 0.7162935963 0.0085327127 290.4140 - 8 -217.4790476262 0.743E-03 0.7150134010 0.0085245959 303.9305 - 9 -217.4788037976 0.699E-03 0.7113761034 0.0085189376 333.2303 - 10 -217.4786186073 0.696E-03 0.7084110481 0.0085138225 341.9345 - 11 -217.4788646733 0.677E-03 0.7117572408 0.0085266099 392.2701 - 14 -217.4792571201 0.582E-03 0.7146801824 0.0085657280 422.0210 - 15 -217.4793377815 0.548E-03 0.7154764624 0.0085751424 431.0050 - 17 -217.4792533314 0.500E-03 0.7134321175 0.0085835245 458.9759 - 18 -217.4790864983 0.500E-03 0.7107008368 0.0085764620 492.0931 - 20 -217.4791981447 0.452E-03 0.7136697878 0.0085694808 523.8073 - 22 -217.4794351584 0.458E-03 0.7160812856 0.0085909222 540.3101 - 23 -217.4795116765 0.444E-03 0.7176609825 0.0085939202 561.5441 - 24 -217.4796491699 0.447E-03 0.7191645957 0.0086018578 574.3451 - 25 -217.4795791065 0.434E-03 0.7180268006 0.0085963925 584.9618 - 26 -217.4794341221 0.442E-03 0.7161646636 0.0085878806 618.9231 - 27 -217.4794392509 0.425E-03 0.7162022343 0.0085872128 635.2560 - 28 -217.4793100729 0.430E-03 0.7145285978 0.0085743713 654.3722 - 29 -217.4793869733 0.422E-03 0.7151849341 0.0085842769 686.8361 - 30 -217.4794097876 0.408E-03 0.7157258657 0.0085833232 709.2840 - 32 -217.4794473891 0.404E-03 0.7159681719 0.0085887242 724.9312 - 33 -217.4795008853 0.395E-03 0.7168990432 0.0085913619 729.6252 - 34 -217.4794226853 0.391E-03 0.7157841150 0.0085836958 750.8531 - 35 -217.4795164903 0.391E-03 0.7170637063 0.0085899902 765.1891 - 36 -217.4795660857 0.384E-03 0.7177129862 0.0085925891 812.2420 - 40 -217.4795444586 0.349E-03 0.7165288531 0.0085971493 818.6831 - 41 -217.4795239303 0.341E-03 0.7161413166 0.0085967143 870.4591 - 43 -217.4795175396 0.330E-03 0.7158558432 0.0085989046 905.6069 - 46 -217.4794413308 0.312E-03 0.7150535130 0.0085953193 911.0031 - 48 -217.4796002196 0.324E-03 0.7176814144 0.0086048017 974.0432 - 50 -217.4797394042 0.333E-03 0.7196214944 0.0086141393 1034.7840 - 56 -217.4796001511 0.313E-03 0.7183106130 0.0085925528 1056.5280 - 60 -217.4796538193 0.293E-03 0.7189504333 0.0085909575 1066.5500 - 61 -217.4796470489 0.288E-03 0.7190865802 0.0085878348 1095.4790 - 62 -217.4797279546 0.295E-03 0.7203070121 0.0085929827 1102.5999 - 63 -217.4797676457 0.293E-03 0.7209202957 0.0085949718 1139.7516 - 65 -217.4797474683 0.289E-03 0.7209560352 0.0085909938 1154.1431 - 67 -217.4797661860 0.286E-03 0.7208400049 0.0085948075 1167.2139 - 69 -217.4797295127 0.279E-03 0.7202425230 0.0085930330 1174.6711 - 70 -217.4796985139 0.277E-03 0.7197342079 0.0085908160 1180.2271 - 72 -217.4796926087 0.271E-03 0.7193891802 0.0085895264 1183.3571 - 73 -217.4796680101 0.269E-03 0.7190550017 0.0085884356 1216.9126 - 75 -217.4797031580 0.275E-03 0.7198532123 0.0085882380 1221.5444 - 77 -217.4797250659 0.269E-03 0.7201144935 0.0085890853 1245.1721 - 78 -217.4797095513 0.266E-03 0.7198882107 0.0085875891 1286.1631 - 79 -217.4797148031 0.262E-03 0.7199418371 0.0085876777 1304.3770 - 81 -217.4797091290 0.256E-03 0.7198236989 0.0085876274 1309.3431 - 84 -217.4797784867 0.254E-03 0.7206442623 0.0085929506 1329.4302 - 85 -217.4798056870 0.253E-03 0.7208705171 0.0085953498 1337.2287 - 86 -217.4798321018 0.251E-03 0.7211430606 0.0085983212 1377.4930 - 87 -217.4799274602 0.253E-03 0.7223122270 0.0086031653 1380.7972 - 89 -217.4798943095 0.249E-03 0.7218116399 0.0086008752 1399.2025 - 91 -217.4798748719 0.244E-03 0.7217161082 0.0085972053 1429.1473 - 92 -217.4798845430 0.241E-03 0.7218370531 0.0085982235 1434.3890 - 95 -217.4799104736 0.235E-03 0.7222403613 0.0085990659 1440.1131 - 97 -217.4799085008 0.230E-03 0.7222315546 0.0085984253 1489.5821 - 103 -217.4799051510 0.216E-03 0.7222737844 0.0085981232 1492.0311 - 104 -217.4798698495 0.217E-03 0.7217066305 0.0085968595 1512.1571 - 105 -217.4798500027 0.216E-03 0.7213436016 0.0085958465 1517.2960 - 107 -217.4798815193 0.214E-03 0.7217683231 0.0085970627 1529.0731 - 109 -217.4799120408 0.212E-03 0.7221070445 0.0085992080 1539.5880 - 110 -217.4799171843 0.211E-03 0.7222555080 0.0085980228 1568.7450 - 113 -217.4798704224 0.207E-03 0.7216821927 0.0085937971 1570.4796 - 114 -217.4798202547 0.202E-03 0.7212210090 0.0085863930 1609.0285 - 115 -217.4798244913 0.201E-03 0.7211810121 0.0085875695 1641.6201 - 119 -217.4798100598 0.195E-03 0.7207249430 0.0085873335 1643.1101 - 120 -217.4798277740 0.194E-03 0.7209293958 0.0085886125 1645.7580 - 123 -217.4798128242 0.190E-03 0.7206450223 0.0085880784 1670.6040 - 124 -217.4798093988 0.188E-03 0.7205071537 0.0085890539 1684.1751 - 125 -217.4798230651 0.187E-03 0.7206221332 0.0085906486 1709.7020 - 128 -217.4798467932 0.170E-03 0.7213313974 0.0085881826 1726.6582 - 129 -217.4798280519 0.170E-03 0.7210019247 0.0085877417 1747.3701 - 131 -217.4798492988 0.168E-03 0.7211460300 0.0085902587 1759.2651 - 133 -217.4798794313 0.167E-03 0.7215555775 0.0085924856 1779.0202 - 135 -217.4798488252 0.166E-03 0.7211587298 0.0085906530 1813.0647 - 138 -217.4798317471 0.164E-03 0.7208208816 0.0085909527 1848.0191 - 142 -217.4798966116 0.163E-03 0.7216497172 0.0085960923 1887.4272 - 145 -217.4799035728 0.160E-03 0.7216376748 0.0085971027 1904.0302 - 147 -217.4798960195 0.158E-03 0.7216282786 0.0085958753 1918.1232 - 149 -217.4799015172 0.158E-03 0.7215857742 0.0085972801 1929.0511 - 152 -217.4798817547 0.155E-03 0.7213355211 0.0085957596 1957.2251 - 154 -217.4798551800 0.155E-03 0.7209697855 0.0085937542 2042.8642 - 163 -217.4798112535 0.143E-03 0.7199162628 0.0085986485 2045.5907 - 164 -217.4798074232 0.143E-03 0.7198683455 0.0085979534 2052.3413 - 165 -217.4797965892 0.142E-03 0.7196438868 0.0085981065 2074.2476 - 167 -217.4797820330 0.141E-03 0.7193831041 0.0085978521 2108.3119 - 170 -217.4797929782 0.137E-03 0.7195244306 0.0085981626 2130.2006 - 175 -217.4797649138 0.135E-03 0.7191057242 0.0085974690 2144.2512 - 176 -217.4797720883 0.134E-03 0.7191200321 0.0085989290 2153.6634 - 177 -217.4797801841 0.134E-03 0.7192587016 0.0085990462 2156.8634 - 179 -217.4797748233 0.126E-03 0.7191719422 0.0085993451 2186.0834 + 3 -231.5400579772 0.417E-02 0.7712093237 0.0252345744 179.7663 + 4 -231.5399504661 0.279E-02 0.7749599122 0.0250754473 258.7492 + 7 -231.5405350566 0.159E-02 0.7759723101 0.0252477018 320.3651 + 10 -231.5390157232 0.137E-02 0.7664463628 0.0249897294 342.6552 + 13 -231.5387363490 0.106E-02 0.7632972835 0.0249998560 378.0201 + 14 -231.5389107621 0.999E-03 0.7642278534 0.0250496623 395.1161 + 15 -231.5389617448 0.930E-03 0.7650598774 0.0250442882 396.3081 + 16 -231.5389911337 0.830E-03 0.7649806514 0.0250668706 438.6711 + 18 -231.5391947416 0.809E-03 0.7664623465 0.0250983215 459.3001 + 19 -231.5391970513 0.765E-03 0.7668775412 0.0250868434 490.6822 + 22 -231.5392212862 0.672E-03 0.7675327757 0.0250664240 499.8431 + 23 -231.5391295174 0.648E-03 0.7671313484 0.0250436087 507.9691 + 24 -231.5391583886 0.621E-03 0.7670417569 0.0250536734 522.9601 + 25 -231.5391312831 0.596E-03 0.7672764272 0.0250352137 538.2448 + 26 -231.5388780140 0.627E-03 0.7656489683 0.0249947547 567.9382 + 28 -231.5389472239 0.573E-03 0.7661695775 0.0249968417 578.3991 + 29 -231.5393709760 0.699E-03 0.7683089964 0.0250841014 617.5461 + 31 -231.5393099611 0.658E-03 0.7679907459 0.0250818743 625.4991 + 32 -231.5393242130 0.637E-03 0.7680974154 0.0250846766 660.3984 + 34 -231.5391588611 0.613E-03 0.7672174095 0.0250520275 674.6712 + 35 -231.5392787360 0.607E-03 0.7679283421 0.0250733912 689.6961 + 36 -231.5394047446 0.604E-03 0.7691286539 0.0250806642 715.4741 + 37 -231.5393403934 0.601E-03 0.7687395961 0.0250681186 727.0551 + 40 -231.5392483120 0.559E-03 0.7677265509 0.0250742085 733.2129 + 41 -231.5392840208 0.546E-03 0.7680898136 0.0250748391 765.1591 + 42 -231.5393930661 0.544E-03 0.7692187372 0.0250812943 795.3384 + 43 -231.5394449094 0.534E-03 0.7694000656 0.0250936319 808.7864 + 45 -231.5395331672 0.514E-03 0.7700015457 0.0251098237 813.4828 + 47 -231.5394083720 0.501E-03 0.7692405732 0.0250912386 836.0431 + 48 -231.5393788737 0.476E-03 0.7687215094 0.0250952966 847.5648 + 49 -231.5393416942 0.468E-03 0.7687085749 0.0250794399 859.2561 + 50 -231.5393620888 0.459E-03 0.7685168024 0.0250912825 867.0411 + 51 -231.5392957531 0.455E-03 0.7681715957 0.0250786131 877.5421 + 53 -231.5393687530 0.448E-03 0.7690177361 0.0250797690 890.3881 + 54 -231.5394025130 0.441E-03 0.7690904004 0.0250885084 899.9141 + 55 -231.5394229524 0.434E-03 0.7693039093 0.0250892425 926.9522 + 58 -231.5394931118 0.405E-03 0.7697192288 0.0250975931 957.3840 + 61 -231.5394944830 0.387E-03 0.7696760545 0.0250976795 963.4421 + 63 -231.5395132209 0.375E-03 0.7699711608 0.0250935184 995.5957 + 65 -231.5394900696 0.364E-03 0.7697319914 0.0250921598 1017.7861 + 69 -231.5393625220 0.349E-03 0.7688671461 0.0250719593 1050.2251 + 74 -231.5392557307 0.331E-03 0.7683312017 0.0250464517 1081.6969 + 75 -231.5392771226 0.327E-03 0.7683148849 0.0250547935 1093.8611 + 77 -231.5392176820 0.321E-03 0.7678723209 0.0250467399 1094.9492 + 78 -231.5392574493 0.320E-03 0.7681072995 0.0250557581 1104.6552 + 80 -231.5392131355 0.316E-03 0.7678392768 0.0250472566 1133.0002 + 81 -231.5392343542 0.317E-03 0.7680443064 0.0250472964 1159.1451 + 84 -231.5391777426 0.310E-03 0.7674073288 0.0250468628 1183.7783 + 86 -231.5392487396 0.308E-03 0.7678421672 0.0250590598 1198.4061 + 87 -231.5392155838 0.307E-03 0.7674736559 0.0250596097 1206.2731 + 91 -231.5392089120 0.307E-03 0.7675062219 0.0250551911 1223.4591 + 93 -231.5391720347 0.302E-03 0.7672626701 0.0250491437 1257.7061 + 97 -231.5391290643 0.279E-03 0.7669520171 0.0250428573 1274.9541 + 98 -231.5391043179 0.277E-03 0.7668657449 0.0250365805 1288.8061 + 100 -231.5391746273 0.280E-03 0.7671829723 0.0250525613 1306.2811 + 101 -231.5391583353 0.277E-03 0.7670082920 0.0250515971 1316.7081 + 103 -231.5391116717 0.274E-03 0.7667007850 0.0250449951 1318.2811 + 104 -231.5390811064 0.273E-03 0.7664579138 0.0250417136 1319.7942 + 105 -231.5391030995 0.271E-03 0.7665351778 0.0250480838 1349.1561 + 110 -231.5391124058 0.258E-03 0.7663738638 0.0250579342 1356.0032 + 111 -231.5390549639 0.262E-03 0.7660072450 0.0250488109 1376.8637 + 113 -231.5390639508 0.258E-03 0.7660304233 0.0250513721 1383.5174 + 114 -231.5390644620 0.255E-03 0.7660604029 0.0250515290 1401.0137 + 115 -231.5390515054 0.253E-03 0.7659628476 0.0250498237 1420.0895 + 118 -231.5390261112 0.247E-03 0.7658284948 0.0250466234 1421.5902 + 120 -231.5391054719 0.251E-03 0.7662386537 0.0250632672 1447.6200 + 122 -231.5391085243 0.247E-03 0.7663092078 0.0250624768 1471.0940 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5107.316848 s ] [ CPU TIME: 363141.598378 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.565502 GB ] [ VIRT MEM : 11.173321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3534.701933 s ] [ CPU TIME: 249707.404577 s ] <<<<< .. -* Number of generators 1310701 +* Number of generators 1310705 -.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5107.320093 s ] [ CPU TIME: 363141.828337 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.565502 GB ] [ VIRT MEM : 11.173321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3534.705221 s ] [ CPU TIME: 249707.637821 s ] <<<<< .. -* Number of selectors 1310701 +* Number of selectors 1310705 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8905023748926660 +* Correlation ratio 0.8395998220744089 Summary at N_det = 1310720 ----------------------------------- @@ -3500,26 +3390,26 @@ Summary at N_det = 1310720 # ============ ============================= State 1 # ============ ============================= -# E -217.40554643 -# PT2 -0.07422840 0.00012595 -# rPT2 -0.07359552 0.00012487 +# E -231.40533046 +# PT2 -0.13376967 0.00024504 +# rPT2 -0.13049911 0.00023905 # -# E+PT2 -217.47977482 0.00012595 -# E+rPT2 -217.47914195 0.00012487 +# E+PT2 -231.53910013 0.00024504 +# E+rPT2 -231.53582957 0.00023905 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 - < S^2 > = 7.585958986979704E-004 - E = -217.405546426673 - Variance = 0.719171942229483 - PT norm = 9.273265390712661E-002 - PT2 = -7.422839665860415E-002 - rPT2 = -7.359552335540739E-002 - E+PT2 = -217.479774823332 +/- 1.259475139130127E-004 - E+rPT2 = -217.479141950029 +/- 1.248736820272702E-004 + < S^2 > = 3.727960259263549E-003 + E = -231.405330458328 + Variance = 0.766215009288949 + PT norm = 0.158309666381159 + PT2 = -0.133769674377772 + rPT2 = -0.130499112094128 + E+PT2 = -231.539100132705 +/- 2.450426856168122E-004 + E+rPT2 = -231.535829570422 +/- 2.390515865938896E-004 ----- Energy components @@ -3528,11 +3418,11 @@ Summary at N_det = 1310720 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.83978731886 - Vee = 439.671151073605 + Vnn = 203.879818974540 + Ven = -945.090654902345 + Vee = 278.715430291346 Vecp = 0.000000000000000E+000 - T = 273.486070412567 + T = 231.090075178132 @@ -3545,20 +3435,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.0743 -217.48818487 - -0.0755 -217.48847837 - -0.0863 -217.48906285 - -0.1243 -217.49093021 - -0.1844 -217.49040572 - -0.2540 -217.48978798 - -0.3253 -217.48862862 + -0.1324 -231.59852543 + -0.1361 -231.60441663 + -0.1501 -231.58892007 + -0.1909 -231.57179822 + -0.2476 -231.57075406 + -0.3110 -231.57085960 + -0.3739 -231.57126603 =========== =================== -* Number of unique beta determinants 409501 -* Number of unique alpha determinants 417727 +* Number of unique beta determinants 387299 +* Number of unique alpha determinants 383005 -.. >>>>> [ RES MEM : 6.391396 GB ] [ VIRT MEM : 11.460548 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5195.897093 s ] [ CPU TIME: 369365.131188 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.202122 GB ] [ VIRT MEM : 11.227173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3604.013879 s ] [ CPU TIME: 254580.585370 s ] <<<<< .. Davidson Diagonalization @@ -3568,177 +3458,175 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 -* Memory(Gb) 4.710717469453812 +* Memory(Gb) 4.620828434824944 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.4055464267 0.000759 0.693E-04 - 2 -217.4060657415 0.000914 0.140E-05 - 3 -217.4060679411 0.000918 0.278E-06 - 4 -217.4060682733 0.000921 0.800E-08 - 5 -217.4060683017 0.000923 0.825E-09 - 6 -217.4060683042 0.000924 0.415E-10 + 1 -231.4053304607 0.003728 0.249E-03 + 2 -231.4063710769 0.003973 0.105E-04 + 3 -231.4063840549 0.003960 0.166E-05 + 4 -231.4063867983 0.003975 0.334E-06 + 5 -231.4063874130 0.003990 0.300E-07 + 6 -231.4063874630 0.003991 0.347E-08 + 7 -231.4063874691 0.003991 0.425E-09 + 8 -231.4063874703 0.003991 0.836E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 8.244587 GB ] [ VIRT MEM : 14.258514 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5701.746137 s ] [ CPU TIME: 404847.703082 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.344589 GB ] [ VIRT MEM : 14.072182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4135.601281 s ] [ CPU TIME: 291533.233219 s ] <<<<< .. -.. >>>>> [ RES MEM : 6.252377 GB ] [ VIRT MEM : 11.327351 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5701.968886 s ] [ CPU TIME: 404854.505759 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.118114 GB ] [ VIRT MEM : 11.141018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4135.849282 s ] [ CPU TIME: 291539.853640 s ] <<<<< .. -* Energy of state 1 -217.4060683041923 -* S^2 of state 1 0.9236697884958349E-03 +* Energy of state 1 -231.4063874702531 +* S^2 of state 1 0.3991133235696886E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5730.302022 s ] [ CPU TIME: 405200.710835 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.125492 GB ] [ VIRT MEM : 11.147366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4164.611502 s ] [ CPU TIME: 291900.571689 s ] <<<<< .. -* Number of generators 2621381 +* Number of generators 2621389 -.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5730.308157 s ] [ CPU TIME: 405201.151721 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.125492 GB ] [ VIRT MEM : 11.147366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4164.617815 s ] [ CPU TIME: 291901.025506 s ] <<<<< .. -* Number of selectors 2621381 +* Number of selectors 2621389 * Number of comb teeth 100 * pt2_n_tasks_max 263 -* PT2 Energy denominator -217.4060683041923 +* PT2 Energy denominator -231.4063874702531 -.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5731.873538 s ] [ CPU TIME: 405299.043387 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.411793 GB ] [ VIRT MEM : 11.432983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4166.203118 s ] [ CPU TIME: 291999.147721 s ] <<<<< .. -* Number of generators 2621381 +* Number of generators 2621389 -.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5731.879627 s ] [ CPU TIME: 405299.481023 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.411793 GB ] [ VIRT MEM : 11.432983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4166.209331 s ] [ CPU TIME: 291999.595517 s ] <<<<< .. -* Number of selectors 2621381 +* Number of selectors 2621389 * Number of comb teeth 100 * pt2_n_tasks_max 263 -* Number of tasks 3512595 -* Number of fragmented tasks 29659 +* Number of tasks 3596041 +* Number of fragmented tasks 34250 * Number of threads for PT2 72 -* Memory (Gb) 28.40795370887965 +* Memory (Gb) 28.40795392554253 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4801149347 0.142E-02 0.7169639060 0.0085990207 352.0519 - 4 -217.4800441587 0.894E-03 0.7170929854 0.0085973634 426.3379 - 5 -217.4796168514 0.816E-03 0.7105026489 0.0085579427 427.4858 - 6 -217.4795626607 0.659E-03 0.7108856873 0.0085447022 457.3219 - 7 -217.4796114077 0.582E-03 0.7109618163 0.0085409796 490.1600 - 8 -217.4789215145 0.874E-03 0.7028116222 0.0084730113 587.6369 - 9 -217.4789548764 0.768E-03 0.7043434872 0.0084698934 625.5401 - 11 -217.4791069474 0.639E-03 0.7047974223 0.0084844169 644.4436 - 12 -217.4793771871 0.644E-03 0.7062876444 0.0085243993 715.9732 - 13 -217.4792507785 0.606E-03 0.7055228325 0.0085129510 752.0629 - 14 -217.4791931108 0.563E-03 0.7050137739 0.0085058205 819.9704 - 15 -217.4791649067 0.524E-03 0.7043298749 0.0085063223 866.1889 - 18 -217.4790465802 0.473E-03 0.7048074834 0.0084770115 871.9036 - 19 -217.4791015450 0.460E-03 0.7059109129 0.0084740235 934.6979 - 20 -217.4791646161 0.440E-03 0.7064157363 0.0084812449 1007.0190 - 22 -217.4789247371 0.433E-03 0.7046826375 0.0084470738 1010.3351 - 23 -217.4788453794 0.421E-03 0.7042240634 0.0084337476 1064.5699 - 25 -217.4788912363 0.395E-03 0.7052165955 0.0084297670 1126.9703 - 26 -217.4789170289 0.380E-03 0.7064007018 0.0084254055 1137.0549 - 27 -217.4790407637 0.387E-03 0.7070818855 0.0084452312 1191.6603 - 28 -217.4791220178 0.381E-03 0.7077900627 0.0084580545 1255.9762 - 29 -217.4791287048 0.368E-03 0.7079493646 0.0084568510 1268.0089 - 30 -217.4791643532 0.371E-03 0.7091192592 0.0084515426 1344.0292 - 32 -217.4793566566 0.374E-03 0.7123359029 0.0084636060 1401.4649 - 33 -217.4794086301 0.366E-03 0.7123367427 0.0084745496 1423.5819 - 34 -217.4794012104 0.356E-03 0.7122526256 0.0084720517 1447.3379 - 35 -217.4794603159 0.350E-03 0.7128363362 0.0084788835 1476.2340 - 36 -217.4794586376 0.340E-03 0.7128001803 0.0084803133 1549.6316 - 38 -217.4795903753 0.352E-03 0.7144364942 0.0084925001 1561.1519 - 40 -217.4796350634 0.336E-03 0.7144593205 0.0085000667 1593.6749 - 41 -217.4795995451 0.330E-03 0.7140784976 0.0084949147 1654.8730 - 43 -217.4796984087 0.318E-03 0.7151653882 0.0085086081 1718.6865 - 45 -217.4796652537 0.310E-03 0.7145995708 0.0085065978 1753.3699 - 46 -217.4797095335 0.307E-03 0.7154016620 0.0085087524 1758.8839 - 47 -217.4797091033 0.300E-03 0.7154474577 0.0085075730 1784.3029 - 48 -217.4797452030 0.296E-03 0.7158200123 0.0085103186 1812.5613 - 49 -217.4796411225 0.308E-03 0.7143277685 0.0085033830 1843.1729 - 50 -217.4796401258 0.302E-03 0.7141999748 0.0085036845 1873.0439 - 51 -217.4796733994 0.298E-03 0.7147093771 0.0085049297 1901.9709 - 52 -217.4796398186 0.294E-03 0.7143107927 0.0085013091 1932.1606 - 53 -217.4796471481 0.288E-03 0.7145628007 0.0085015457 2003.0088 - 55 -217.4795858976 0.256E-03 0.7140990172 0.0084922560 2010.9238 - 56 -217.4795913674 0.252E-03 0.7139979672 0.0084950707 2018.3900 - 58 -217.4795886429 0.244E-03 0.7139348981 0.0084924019 2059.9549 - 60 -217.4796257215 0.239E-03 0.7141460314 0.0084976082 2146.9228 - 63 -217.4796883626 0.236E-03 0.7149512022 0.0085029195 2172.8449 - 64 -217.4796986667 0.232E-03 0.7150903476 0.0085029447 2210.9569 - 68 -217.4796882625 0.223E-03 0.7150991251 0.0085009912 2212.7039 - 69 -217.4797415468 0.227E-03 0.7154439251 0.0085108704 2288.8584 - 73 -217.4798025934 0.217E-03 0.7158799518 0.0085195871 2296.1569 - 74 -217.4798123473 0.214E-03 0.7158722482 0.0085215470 2364.1879 - 75 -217.4798107620 0.211E-03 0.7158763190 0.0085221504 2376.9137 - 76 -217.4797839175 0.210E-03 0.7155537370 0.0085193267 2395.7709 - 77 -217.4798201355 0.210E-03 0.7161923807 0.0085200958 2447.1865 - 78 -217.4798083992 0.208E-03 0.7158036055 0.0085220400 2485.2764 - 80 -217.4797668787 0.208E-03 0.7153802289 0.0085189888 2513.6069 - 82 -217.4797188962 0.205E-03 0.7147017320 0.0085152382 2557.3049 - 83 -217.4796944238 0.204E-03 0.7143120449 0.0085139079 2564.9788 - 84 -217.4797341925 0.206E-03 0.7146465624 0.0085180335 2609.4049 - 85 -217.4797531809 0.204E-03 0.7147933824 0.0085205964 2618.2130 - 86 -217.4797576459 0.202E-03 0.7147111901 0.0085226709 2630.2045 - 87 -217.4797351400 0.186E-03 0.7144450855 0.0085219108 2639.8411 - 89 -217.4797415446 0.182E-03 0.7143456709 0.0085236499 2655.3199 - 91 -217.4797133811 0.184E-03 0.7142486392 0.0085196368 2716.7650 - 92 -217.4797709555 0.191E-03 0.7150825355 0.0085229248 2743.1820 - 93 -217.4797994022 0.191E-03 0.7153383898 0.0085250860 2752.1016 - 95 -217.4797665042 0.190E-03 0.7151233385 0.0085205410 2763.0288 - 96 -217.4797577171 0.188E-03 0.7150055831 0.0085193249 2771.4964 - 97 -217.4797677864 0.186E-03 0.7151789980 0.0085194260 2814.0395 - 98 -217.4797568184 0.185E-03 0.7148913759 0.0085199405 2833.8489 - 100 -217.4797416583 0.182E-03 0.7148280180 0.0085175673 2852.7769 - 101 -217.4797164723 0.170E-03 0.7145774677 0.0085147287 2861.1866 - 103 -217.4796972210 0.168E-03 0.7144101248 0.0085113884 2892.9061 - 104 -217.4797109565 0.167E-03 0.7145483076 0.0085127593 2923.0119 - 105 -217.4797296340 0.167E-03 0.7147200169 0.0085151932 2951.9401 - 108 -217.4797406767 0.162E-03 0.7149868256 0.0085144652 2974.0769 - 110 -217.4796931016 0.163E-03 0.7143269938 0.0085118311 2985.8319 - 111 -217.4796756326 0.163E-03 0.7139684512 0.0085125867 3080.6109 - 115 -217.4797088788 0.163E-03 0.7143813607 0.0085166547 3086.7369 - 117 -217.4797119427 0.155E-03 0.7143215935 0.0085197187 3111.1912 - 120 -217.4796750379 0.153E-03 0.7137148864 0.0085183809 3191.2505 - 121 -217.4796530141 0.153E-03 0.7133690966 0.0085176834 3203.3029 - 123 -217.4796593812 0.153E-03 0.7136202361 0.0085166307 3212.8116 - 124 -217.4796369159 0.153E-03 0.7133725529 0.0085151811 3276.3088 - 125 -217.4796550002 0.153E-03 0.7135309731 0.0085175190 3300.6594 - 126 -217.4796697319 0.152E-03 0.7137370361 0.0085183800 3325.0372 - 128 -217.4796919121 0.143E-03 0.7137633506 0.0085215960 3338.1189 - 129 -217.4797090954 0.143E-03 0.7140276859 0.0085227511 3349.2729 - 131 -217.4797127381 0.141E-03 0.7139689206 0.0085237459 3389.6338 - 135 -217.4797295584 0.137E-03 0.7141331719 0.0085262543 3445.0986 - 137 -217.4797265573 0.136E-03 0.7141007740 0.0085265339 3492.6778 + 3 -231.5390607856 0.416E-02 0.7630514506 0.0247489693 281.6006 + 4 -231.5379942725 0.307E-02 0.7552946921 0.0246116543 335.2566 + 5 -231.5382993148 0.234E-02 0.7557881255 0.0246947744 440.0776 + 6 -231.5384891914 0.190E-02 0.7550514227 0.0247836170 452.3579 + 7 -231.5382963266 0.160E-02 0.7559038647 0.0246825779 484.8182 + 8 -231.5392712014 0.171E-02 0.7630524689 0.0248034820 563.7749 + 9 -231.5390289839 0.152E-02 0.7627752664 0.0247285878 594.5790 + 11 -231.5387321755 0.124E-02 0.7597381095 0.0247120651 617.7212 + 12 -231.5390989163 0.119E-02 0.7608757173 0.0248125904 659.5332 + 13 -231.5386946706 0.117E-02 0.7582215337 0.0247374038 702.2792 + 14 -231.5387166542 0.108E-02 0.7567741178 0.0247922726 733.2611 + 15 -231.5388293910 0.101E-02 0.7573288609 0.0248260485 746.3462 + 17 -231.5389868817 0.920E-03 0.7583608179 0.0248651697 748.8940 + 18 -231.5392250374 0.900E-03 0.7595764035 0.0249041244 837.6792 + 19 -231.5390380430 0.872E-03 0.7586823493 0.0248707040 889.1850 + 21 -231.5392516256 0.847E-03 0.7609227734 0.0248731531 901.2031 + 22 -231.5392606816 0.807E-03 0.7619229081 0.0248396810 925.0183 + 23 -231.5392886657 0.771E-03 0.7621259247 0.0248435544 970.5215 + 24 -231.5392768908 0.738E-03 0.7617336481 0.0248516575 990.2240 + 25 -231.5394489469 0.728E-03 0.7632117842 0.0248663166 1053.4162 + 27 -231.5394540818 0.688E-03 0.7634263006 0.0248648460 1095.5101 + 28 -231.5393405120 0.658E-03 0.7626274049 0.0248522741 1110.2210 + 29 -231.5393853908 0.637E-03 0.7624720509 0.0248726980 1134.6636 + 30 -231.5394643798 0.620E-03 0.7630883501 0.0248825063 1207.1499 + 32 -231.5393718536 0.590E-03 0.7626185530 0.0248658083 1235.4629 + 33 -231.5394026717 0.573E-03 0.7626177431 0.0248756162 1279.9096 + 34 -231.5393838377 0.556E-03 0.7625164089 0.0248728315 1299.4915 + 35 -231.5394064052 0.540E-03 0.7626431962 0.0248798116 1307.5989 + 36 -231.5393669748 0.526E-03 0.7623744050 0.0248725404 1388.3761 + 37 -231.5393739118 0.512E-03 0.7623495087 0.0248770345 1393.5502 + 39 -231.5393632177 0.527E-03 0.7620877176 0.0248831515 1419.8396 + 40 -231.5393699440 0.514E-03 0.7618778519 0.0248914122 1453.5210 + 41 -231.5393579418 0.501E-03 0.7617580476 0.0248919068 1496.0749 + 43 -231.5394623578 0.485E-03 0.7626316227 0.0249047503 1574.2149 + 44 -231.5393867418 0.480E-03 0.7620775332 0.0248963692 1583.2709 + 45 -231.5392938905 0.479E-03 0.7616775802 0.0248791692 1605.4213 + 47 -231.5392604677 0.461E-03 0.7624055676 0.0248468449 1629.0820 + 48 -231.5394031280 0.438E-03 0.7634754684 0.0248684239 1655.0820 + 49 -231.5393684255 0.431E-03 0.7633760953 0.0248581263 1676.3749 + 50 -231.5393859149 0.422E-03 0.7636165108 0.0248560776 1712.5639 + 51 -231.5394019869 0.414E-03 0.7639028614 0.0248530027 1758.0320 + 52 -231.5393051841 0.417E-03 0.7632625103 0.0248374759 1768.9014 + 55 -231.5392864329 0.422E-03 0.7637460627 0.0248178862 1787.6429 + 56 -231.5392288831 0.418E-03 0.7635264582 0.0248032373 1803.9406 + 58 -231.5392681500 0.415E-03 0.7636899407 0.0248115588 1832.6449 + 60 -231.5392786011 0.401E-03 0.7634703101 0.0248229184 1861.9189 + 62 -231.5393834851 0.399E-03 0.7642142810 0.0248388421 1897.1797 + 63 -231.5393981291 0.393E-03 0.7642389260 0.0248423314 1908.4780 + 64 -231.5394154963 0.387E-03 0.7643097598 0.0248457158 1921.8740 + 65 -231.5392864505 0.402E-03 0.7636278945 0.0248218023 1939.3361 + 67 -231.5392481248 0.392E-03 0.7631797790 0.0248223099 1948.9679 + 68 -231.5392840832 0.388E-03 0.7635055121 0.0248244190 1959.3051 + 69 -231.5392206768 0.392E-03 0.7633606908 0.0248086926 2023.0322 + 70 -231.5391541063 0.392E-03 0.7628373634 0.0248010945 2027.6925 + 71 -231.5391172665 0.388E-03 0.7625050221 0.0247975372 2058.0089 + 72 -231.5391148896 0.383E-03 0.7624354247 0.0247972988 2076.3298 + 74 -231.5391573658 0.375E-03 0.7626592939 0.0248052444 2120.1719 + 76 -231.5391717206 0.366E-03 0.7627444492 0.0248060073 2134.5711 + 77 -231.5391542647 0.361E-03 0.7625397938 0.0248065478 2157.7139 + 79 -231.5391921649 0.361E-03 0.7628832214 0.0248115539 2163.1914 + 80 -231.5391664183 0.357E-03 0.7627428804 0.0248058583 2250.9029 + 84 -231.5392752687 0.348E-03 0.7636219638 0.0248198280 2310.4539 + 87 -231.5393869415 0.342E-03 0.7641406428 0.0248427518 2322.2171 + 89 -231.5394394119 0.339E-03 0.7644172652 0.0248519704 2379.5825 + 92 -231.5394486516 0.328E-03 0.7645871041 0.0248488124 2414.7249 + 93 -231.5394183776 0.320E-03 0.7643597874 0.0248439966 2423.2659 + 96 -231.5394336476 0.319E-03 0.7643034885 0.0248499550 2446.2059 + 97 -231.5393939603 0.318E-03 0.7639170601 0.0248471029 2478.5289 + 98 -231.5393970109 0.315E-03 0.7639049788 0.0248485079 2499.6219 + 100 -231.5393901171 0.309E-03 0.7638000337 0.0248483436 2510.1554 + 103 -231.5393907202 0.302E-03 0.7639719930 0.0248440386 2560.4506 + 104 -231.5394738338 0.311E-03 0.7644782827 0.0248581373 2610.0352 + 107 -231.5394997942 0.304E-03 0.7644568306 0.0248661745 2647.2598 + 111 -231.5394251205 0.294E-03 0.7640597592 0.0248525483 2691.5700 + 113 -231.5394377717 0.289E-03 0.7642377773 0.0248513515 2712.6868 + 114 -231.5394308806 0.287E-03 0.7641619646 0.0248504750 2724.6089 + 115 -231.5394333339 0.284E-03 0.7641259401 0.0248523179 2730.8690 + 117 -231.5394693277 0.280E-03 0.7642475063 0.0248598381 2751.8649 + 120 -231.5394921879 0.275E-03 0.7643085504 0.0248655538 2817.4149 + 122 -231.5395030218 0.271E-03 0.7643672877 0.0248686685 2826.0089 + 124 -231.5394847540 0.268E-03 0.7642975614 0.0248641553 2902.9306 + 126 -231.5394863271 0.264E-03 0.7642742430 0.0248647310 2938.5609 + 127 -231.5395147271 0.264E-03 0.7643930568 0.0248719402 2957.9917 + 131 -231.5395240415 0.257E-03 0.7644105525 0.0248739991 2983.7968 + 134 -231.5395368593 0.252E-03 0.7646560102 0.0248713579 2998.1649 + 136 -231.5394994803 0.254E-03 0.7644665791 0.0248635992 3002.3039 + 137 -231.5394869793 0.252E-03 0.7644023642 0.0248611484 3080.0812 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9235.790333 s ] [ CPU TIME: 655404.326742 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.293392 GB ] [ VIRT MEM : 12.441021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7257.230965 s ] [ CPU TIME: 512698.061986 s ] <<<<< .. -* Number of generators 2621381 +* Number of generators 2621389 -.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9235.796417 s ] [ CPU TIME: 655404.763632 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.293392 GB ] [ VIRT MEM : 12.441021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7257.237045 s ] [ CPU TIME: 512698.498977 s ] <<<<< .. -* Number of selectors 2621381 +* Number of selectors 2621389 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8913294091915205 +* Correlation ratio 0.8404363369616332 Summary at N_det = 2621440 ----------------------------------- @@ -3746,26 +3634,26 @@ Summary at N_det = 2621440 # ============ ============================= State 1 # ============ ============================= -# E -217.40606830 -# PT2 -0.07365825 0.00013578 -# rPT2 -0.07303551 0.00013463 +# E -231.40638747 +# PT2 -0.13311946 0.00024953 +# rPT2 -0.12989001 0.00024347 # -# E+PT2 -217.47972656 0.00013578 -# E+rPT2 -217.47910382 0.00013463 +# E+PT2 -231.53950693 0.00024953 +# E+rPT2 -231.53627748 0.00024347 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 - < S^2 > = 9.236697884958349E-004 - E = -217.406068304192 - Variance = 0.714100773966963 - PT norm = 9.233923281942247E-002 - PT2 = -7.365825311700940E-002 - rPT2 = -7.303551333536032E-002 - E+PT2 = -217.479726557309 +/- 1.357797843186335E-004 - E+rPT2 = -217.479103817528 +/- 1.346318413569042E-004 + < S^2 > = 3.991133235696886E-003 + E = -231.406387470253 + Variance = 0.764591221178086 + PT norm = 0.157680079834343 + PT2 = -0.133119462169634 + rPT2 = -0.129890005967152 + E+PT2 = -231.539506932423 +/- 2.495257142745992E-004 + E+rPT2 = -231.536277476220 +/- 2.434722615900035E-004 ----- Energy components @@ -3774,11 +3662,11 @@ Summary at N_det = 2621440 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.83930994506 - Vee = 439.669339434270 + Vnn = 203.879818974540 + Ven = -945.091977215719 + Vee = 278.713596668043 Vecp = 0.000000000000000E+000 - T = 273.486882800577 + T = 231.092174102883 @@ -3791,20 +3679,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.0736 -217.47413064 - -0.0743 -217.48229402 - -0.0755 -217.48588604 - -0.0863 -217.48877137 - -0.1243 -217.49079173 - -0.1844 -217.49034774 - -0.2540 -217.48978134 + -0.1305 -231.63179201 + -0.1324 -231.60466156 + -0.1361 -231.60568172 + -0.1501 -231.59021316 + -0.1909 -231.57294242 + -0.2476 -231.57146483 + -0.3110 -231.57137261 =========== =================== -* Number of unique beta determinants 769994 -* Number of unique alpha determinants 782128 +* Number of unique beta determinants 727671 +* Number of unique alpha determinants 724967 -.. >>>>> [ RES MEM : 7.387413 GB ] [ VIRT MEM : 12.998096 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9493.357309 s ] [ CPU TIME: 673355.724251 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.916222 GB ] [ VIRT MEM : 13.366196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7449.307711 s ] [ CPU TIME: 526081.370202 s ] <<<<< .. Davidson Diagonalization @@ -3814,194 +3702,195 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 -* Memory(Gb) 9.263777080923319 +* Memory(Gb) 9.102902650833130 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.4060683043 0.000924 0.686E-04 - 2 -217.4065976173 0.001080 0.135E-05 - 3 -217.4065996661 0.001085 0.256E-06 - 4 -217.4065999920 0.001090 0.746E-08 - 5 -217.4066000210 0.001093 0.126E-08 - 6 -217.4066000243 0.001093 0.514E-10 + 1 -231.4063874703 0.003991 0.253E-03 + 2 -231.4075016576 0.004335 0.787E-05 + 3 -231.4075116518 0.004360 0.132E-05 + 4 -231.4075139224 0.004401 0.259E-06 + 5 -231.4075145580 0.004436 0.438E-07 + 6 -231.4075146483 0.004442 0.945E-08 + 7 -231.4075146650 0.004444 0.140E-08 + 8 -231.4075146689 0.004443 0.198E-09 + 9 -231.4075146693 0.004443 0.207E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 11.350056 GB ] [ VIRT MEM : 18.834972 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10995.430117 s ] [ CPU TIME: 778259.557176 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.288517 GB ] [ VIRT MEM : 18.904682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9144.848536 s ] [ CPU TIME: 643590.848780 s ] <<<<< .. -.. >>>>> [ RES MEM : 7.209621 GB ] [ VIRT MEM : 12.817379 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10995.868400 s ] [ CPU TIME: 778266.363048 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.444942 GB ] [ VIRT MEM : 12.887089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9145.322431 s ] [ CPU TIME: 643597.776318 s ] <<<<< .. -* Energy of state 1 -217.4066000242924 -* S^2 of state 1 0.1092966612853162E-02 +* Energy of state 1 -231.4075146693356 +* S^2 of state 1 0.4442938795669692E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11054.938196 s ] [ CPU TIME: 778931.154471 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.483448 GB ] [ VIRT MEM : 12.945629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9203.144585 s ] [ CPU TIME: 644244.523357 s ] <<<<< .. -* Number of generators 5242701 +* Number of generators 5242711 -.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11054.950415 s ] [ CPU TIME: 778932.032143 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.483448 GB ] [ VIRT MEM : 12.945629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9203.156343 s ] [ CPU TIME: 644245.368018 s ] <<<<< .. -* Number of selectors 5242701 +* Number of selectors 5242711 * Number of comb teeth 100 * pt2_n_tasks_max 525 -* PT2 Energy denominator -217.4066000242924 +* PT2 Energy denominator -231.4075146693356 -.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11058.557690 s ] [ CPU TIME: 779116.309457 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.390373 GB ] [ VIRT MEM : 13.853348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9206.696307 s ] [ CPU TIME: 644435.093279 s ] <<<<< .. -* Number of generators 5242701 +* Number of generators 5242711 -.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11058.569199 s ] [ CPU TIME: 779116.320879 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.390373 GB ] [ VIRT MEM : 13.853348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9206.707486 s ] [ CPU TIME: 644435.104374 s ] <<<<< .. -* Number of selectors 5242701 +* Number of selectors 5242711 * Number of comb teeth 100 * pt2_n_tasks_max 525 -* Number of tasks 6772513 -* Number of fragmented tasks 29686 +* Number of tasks 6903607 +* Number of fragmented tasks 34467 * Number of threads for PT2 72 -* Memory (Gb) 41.48091743987054 +* Memory (Gb) 41.48091771069914 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4792700466 0.158E-02 0.7031690659 0.0084765067 635.3578 - 4 -217.4802705514 0.158E-02 0.7139395860 0.0085640696 783.8257 - 5 -217.4801095942 0.121E-02 0.7127479260 0.0085253721 878.1525 - 6 -217.4803985354 0.102E-02 0.7134190192 0.0085720426 1044.4728 - 7 -217.4804944310 0.828E-03 0.7152680357 0.0085612178 1154.3558 - 8 -217.4799207624 0.928E-03 0.7076927375 0.0085185611 1245.3383 - 9 -217.4801301249 0.843E-03 0.7129273221 0.0085126975 1357.3636 - 10 -217.4802006261 0.798E-03 0.7174372212 0.0084807132 1374.7203 - 11 -217.4801765965 0.721E-03 0.7159953957 0.0084862214 1497.8650 - 12 -217.4801821716 0.656E-03 0.7167413457 0.0084813720 1611.4509 - 13 -217.4799479204 0.648E-03 0.7154884487 0.0084518374 1697.4948 - 14 -217.4800432046 0.607E-03 0.7150516404 0.0084784472 1849.3349 - 15 -217.4801519596 0.575E-03 0.7156954918 0.0084889850 1962.3949 - 17 -217.4804701404 0.563E-03 0.7203631731 0.0085095150 1964.4209 - 18 -217.4805487342 0.536E-03 0.7214315704 0.0085134288 2058.7459 - 19 -217.4805582377 0.523E-03 0.7213264187 0.0085158314 2226.1076 - 20 -217.4804529929 0.507E-03 0.7198139671 0.0085051767 2351.3448 - 22 -217.4803753375 0.492E-03 0.7193196452 0.0084989760 2457.3168 - 23 -217.4802942231 0.477E-03 0.7182623836 0.0084932634 2500.2998 - 24 -217.4802773750 0.457E-03 0.7180236690 0.0084897940 2683.6509 - 25 -217.4801918510 0.447E-03 0.7166459173 0.0084838429 2702.3288 - 27 -217.4800992381 0.446E-03 0.7154271089 0.0084826049 2792.9098 - 28 -217.4801254146 0.430E-03 0.7155354520 0.0084860573 2946.6468 - 29 -217.4801199462 0.415E-03 0.7153004981 0.0084857487 3047.8509 - 30 -217.4801773157 0.416E-03 0.7154532934 0.0084936027 3099.6979 - 31 -217.4801592978 0.403E-03 0.7159184710 0.0084869913 3183.5940 - 32 -217.4801202336 0.392E-03 0.7149290592 0.0084920767 3346.1650 - 33 -217.4801366775 0.380E-03 0.7153482321 0.0084926273 3399.5795 - 34 -217.4801345965 0.369E-03 0.7151933099 0.0084932664 3482.5418 - 35 -217.4802053864 0.365E-03 0.7157837665 0.0085021461 3556.2653 - 36 -217.4802775516 0.362E-03 0.7165734224 0.0085077871 3633.8446 - 37 -217.4802406574 0.354E-03 0.7162016712 0.0085015567 3699.2398 - 38 -217.4802653871 0.345E-03 0.7166257174 0.0085030372 3723.2919 - 39 -217.4802918748 0.337E-03 0.7166598365 0.0085079169 3750.9908 - 40 -217.4802846034 0.329E-03 0.7163646286 0.0085108805 3850.3624 - 41 -217.4801893477 0.335E-03 0.7152487471 0.0085030852 3936.3757 - 42 -217.4801271862 0.333E-03 0.7144858815 0.0084977835 4057.9259 - 43 -217.4801398815 0.325E-03 0.7143779833 0.0085018862 4182.7688 - 45 -217.4802356031 0.305E-03 0.7156029981 0.0085079895 4277.4338 - 46 -217.4802135850 0.299E-03 0.7156531885 0.0085029954 4305.8458 - 47 -217.4802566648 0.296E-03 0.7163261268 0.0085043596 4328.3798 - 48 -217.4803098228 0.294E-03 0.7171771466 0.0085068645 4469.9050 - 49 -217.4802293441 0.299E-03 0.7161403620 0.0084993654 4510.7072 - 50 -217.4802214089 0.293E-03 0.7160855230 0.0085003981 4606.3778 - 51 -217.4802204131 0.288E-03 0.7159987373 0.0085013528 4626.7838 - 52 -217.4801733841 0.286E-03 0.7152835490 0.0084979017 4709.7904 - 54 -217.4801877102 0.276E-03 0.7155830762 0.0084985761 4797.0638 - 55 -217.4801327177 0.276E-03 0.7149654505 0.0084935943 4849.8008 - 56 -217.4801542822 0.265E-03 0.7155738162 0.0084877232 4864.7863 - 57 -217.4801624398 0.260E-03 0.7157257430 0.0084869510 4868.9449 - 58 -217.4802168412 0.261E-03 0.7164880737 0.0084892800 4965.5622 - 59 -217.4801557797 0.264E-03 0.7157308811 0.0084845251 5021.0032 - 60 -217.4802038189 0.264E-03 0.7164925771 0.0084884935 5025.9534 - 61 -217.4801536451 0.264E-03 0.7157737728 0.0084850444 5151.4036 - 62 -217.4801148486 0.263E-03 0.7151014328 0.0084831164 5155.7819 - 63 -217.4801186682 0.259E-03 0.7149214131 0.0084859570 5284.9428 - 64 -217.4801110428 0.255E-03 0.7145907162 0.0084877261 5295.8669 - 67 -217.4800767597 0.245E-03 0.7144958845 0.0084832318 5319.9804 - 68 -217.4800502740 0.242E-03 0.7140356144 0.0084818491 5376.8188 - 69 -217.4800943926 0.244E-03 0.7144014050 0.0084886479 5425.4538 - 70 -217.4801283100 0.243E-03 0.7149042596 0.0084917291 5496.7038 - 71 -217.4800935295 0.242E-03 0.7143154138 0.0084901980 5571.7316 - 72 -217.4801357522 0.242E-03 0.7149500504 0.0084916196 5590.4664 - 74 -217.4801565852 0.236E-03 0.7147074534 0.0084992333 5688.9878 - 75 -217.4801776651 0.234E-03 0.7150823261 0.0085003726 5723.2498 - 76 -217.4801412309 0.233E-03 0.7143725712 0.0085005643 5765.5178 - 77 -217.4801364553 0.230E-03 0.7142306295 0.0084999190 5884.1998 - 78 -217.4801283504 0.228E-03 0.7142333074 0.0084983592 5974.2409 - 80 -217.4801068209 0.225E-03 0.7137780192 0.0085000038 6034.0019 - 82 -217.4800316921 0.226E-03 0.7128290834 0.0084932093 6115.5948 - 83 -217.4800278527 0.224E-03 0.7125985070 0.0084942059 6146.1779 - 84 -217.4799951073 0.209E-03 0.7123366451 0.0084908556 6221.8900 - 85 -217.4800121972 0.207E-03 0.7127271307 0.0084899791 6304.3029 - 86 -217.4800216825 0.205E-03 0.7130635126 0.0084889691 6376.8430 - 87 -217.4800494959 0.204E-03 0.7134277768 0.0084904077 6428.8155 - 89 -217.4800585055 0.202E-03 0.7135562479 0.0084905715 6493.1339 - 91 -217.4800180454 0.200E-03 0.7131729417 0.0084862560 6569.5689 - 92 -217.4800306137 0.198E-03 0.7131795796 0.0084881384 6604.4708 - 93 -217.4800117540 0.197E-03 0.7129528921 0.0084859146 6671.4029 - 96 -217.4799871252 0.192E-03 0.7127019148 0.0084810204 6730.9599 - 97 -217.4799569836 0.192E-03 0.7123179269 0.0084784185 6836.3638 - 100 -217.4800161059 0.172E-03 0.7133695534 0.0084793652 6863.2610 - 101 -217.4799953788 0.172E-03 0.7131013168 0.0084775491 6903.3538 - 103 -217.4799440328 0.173E-03 0.7123479360 0.0084746262 7006.4941 - 104 -217.4799237924 0.172E-03 0.7119929313 0.0084735940 7083.4599 - 105 -217.4799278071 0.171E-03 0.7121103326 0.0084737884 7144.9975 - 107 -217.4799146765 0.168E-03 0.7118128401 0.0084744036 7155.4902 - 108 -217.4799266564 0.167E-03 0.7120318589 0.0084745064 7164.6668 - 109 -217.4799216725 0.165E-03 0.7120377357 0.0084737848 7187.8549 - 111 -217.4798724155 0.166E-03 0.7113209852 0.0084699997 7281.2590 - 112 -217.4798940974 0.166E-03 0.7116317164 0.0084713306 7296.9799 - 113 -217.4798859071 0.165E-03 0.7115528753 0.0084709797 7350.6140 - 114 -217.4798570634 0.159E-03 0.7110360387 0.0084712557 7446.9758 - 116 -217.4798595049 0.157E-03 0.7111979811 0.0084697592 7456.3608 - 117 -217.4798396548 0.157E-03 0.7109260136 0.0084689505 7460.0729 - 118 -217.4798087667 0.159E-03 0.7105768255 0.0084661700 7506.3858 - 120 -217.4798130368 0.156E-03 0.7105975830 0.0084665589 7656.0786 - 123 -217.4798312428 0.154E-03 0.7109584911 0.0084669457 7799.7349 - 124 -217.4798216982 0.153E-03 0.7108641316 0.0084656548 7822.2582 - 125 -217.4798418010 0.153E-03 0.7110479557 0.0084683299 7980.6312 - 126 -217.4798320799 0.152E-03 0.7109542112 0.0084676071 7988.1203 - 127 -217.4798373800 0.151E-03 0.7110244635 0.0084673669 7998.9788 - 128 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+ 28 -231.5393596357 0.442E-03 0.7596897262 0.0245484352 2652.2785 + 29 -231.5394240922 0.431E-03 0.7598885185 0.0245659556 2791.8493 + 30 -231.5395196134 0.428E-03 0.7600380999 0.0245980819 2906.1275 + 31 -231.5392235723 0.510E-03 0.7583490498 0.0245447128 2948.1988 + 32 -231.5394217790 0.533E-03 0.7594291199 0.0245821683 3019.8004 + 33 -231.5395233264 0.526E-03 0.7600691705 0.0246007531 3099.1324 + 34 -231.5395848229 0.514E-03 0.7600521375 0.0246234866 3183.6407 + 35 -231.5395614057 0.500E-03 0.7593445744 0.0246363138 3276.6460 + 36 -231.5395116994 0.488E-03 0.7590186234 0.0246278927 3286.6657 + 37 -231.5395646597 0.477E-03 0.7594196828 0.0246350024 3363.9359 + 38 -231.5395257407 0.474E-03 0.7592329241 0.0246269353 3384.9065 + 39 -231.5394811126 0.464E-03 0.7586752861 0.0246250512 3456.8804 + 40 -231.5395942239 0.466E-03 0.7593249638 0.0246473705 3539.4894 + 41 -231.5397054004 0.468E-03 0.7599846346 0.0246662857 3626.3558 + 42 -231.5396934623 0.457E-03 0.7599829480 0.0246608225 3704.1947 + 43 -231.5396162697 0.453E-03 0.7593376667 0.0246526585 3808.5365 + 45 -231.5395715514 0.445E-03 0.7592086318 0.0246437536 3900.7405 + 47 -231.5393283739 0.473E-03 0.7579966155 0.0245943106 4008.9474 + 48 -231.5393251202 0.467E-03 0.7578343782 0.0245966971 4053.5315 + 49 -231.5392986885 0.458E-03 0.7579242825 0.0245828737 4116.0059 + 50 -231.5392471071 0.451E-03 0.7575863768 0.0245743941 4199.9964 + 51 -231.5392764482 0.443E-03 0.7576908358 0.0245815443 4267.3519 + 52 -231.5392748063 0.435E-03 0.7579124992 0.0245757668 4282.7263 + 53 -231.5393382991 0.431E-03 0.7584422152 0.0245809315 4319.3124 + 54 -231.5393662192 0.424E-03 0.7585707663 0.0245863871 4401.5125 + 55 -231.5393530726 0.416E-03 0.7583798766 0.0245857602 4440.6023 + 56 -231.5393450289 0.409E-03 0.7584884698 0.0245796956 4451.7924 + 58 -231.5394993212 0.395E-03 0.7593837354 0.0246141955 4533.7135 + 60 -231.5397261920 0.414E-03 0.7607465399 0.0246519354 4552.0195 + 61 -231.5397705633 0.410E-03 0.7610018078 0.0246616313 4629.2984 + 62 -231.5398693608 0.415E-03 0.7614712160 0.0246829832 4684.4763 + 63 -231.5398237022 0.411E-03 0.7611630086 0.0246758704 4824.5942 + 67 -231.5397940574 0.400E-03 0.7608817022 0.0246766352 4839.4845 + 68 -231.5398306754 0.396E-03 0.7611973065 0.0246801718 4887.6865 + 69 -231.5398927359 0.395E-03 0.7614105449 0.0246964493 4977.8774 + 70 -231.5400215828 0.421E-03 0.7618338599 0.0247320806 5009.3985 + 71 -231.5399870124 0.416E-03 0.7617445156 0.0247228544 5048.2689 + 72 -231.5399871655 0.411E-03 0.7617500844 0.0247233661 5081.2402 + 73 -231.5399468800 0.407E-03 0.7613849276 0.0247198200 5101.2694 + 74 -231.5399324953 0.402E-03 0.7613230805 0.0247164048 5160.1603 + 75 -231.5399451361 0.396E-03 0.7613039185 0.0247206028 5186.0495 + 76 -231.5398986294 0.394E-03 0.7610766774 0.0247100760 5216.6044 + 77 -231.5398641743 0.390E-03 0.7606943510 0.0247086365 5297.1020 + 78 -231.5398187245 0.388E-03 0.7603367789 0.0247039724 5412.5864 + 80 -231.5397689488 0.380E-03 0.7601298211 0.0246919604 5486.1055 + 81 -231.5398004068 0.386E-03 0.7602488914 0.0246983345 5502.3075 + 82 -231.5397878679 0.381E-03 0.7602213321 0.0246944425 5549.1385 + 84 -231.5398155299 0.376E-03 0.7603087776 0.0247008552 5623.7154 + 85 -231.5398134926 0.371E-03 0.7604087645 0.0246975451 5658.2276 + 86 -231.5398206487 0.367E-03 0.7604253489 0.0246995068 5723.7716 + 87 -231.5398081519 0.363E-03 0.7602570052 0.0246993558 5797.1936 + 89 -231.5398117810 0.355E-03 0.7601585659 0.0247033306 5871.4444 + 91 -231.5398347168 0.348E-03 0.7604237209 0.0247022889 5912.2435 + 92 -231.5398005667 0.346E-03 0.7601232007 0.0246990252 5946.1744 + 93 -231.5398165040 0.342E-03 0.7604090152 0.0246965260 5984.4599 + 94 -231.5397781463 0.330E-03 0.7601907292 0.0246903986 6016.2885 + 96 -231.5398670467 0.330E-03 0.7606492778 0.0247075434 6045.4439 + 97 -231.5398220166 0.330E-03 0.7604282063 0.0246990475 6187.9990 + 101 -231.5397625843 0.318E-03 0.7601366327 0.0246862197 6234.3506 + 103 -231.5398287669 0.318E-03 0.7605081590 0.0246985250 6318.6924 + 104 -231.5397933532 0.317E-03 0.7603496846 0.0246911177 6417.1112 + 105 -231.5397954971 0.314E-03 0.7601757572 0.0246972982 6451.0714 + 108 -231.5397782028 0.306E-03 0.7602045487 0.0246909822 6479.9634 + 110 -231.5397701978 0.295E-03 0.7604113677 0.0246822060 6568.7344 + 111 -231.5397501571 0.293E-03 0.7604054537 0.0246751519 6624.9946 + 113 -231.5397748284 0.289E-03 0.7604928965 0.0246808065 6686.8724 + 114 -231.5398106224 0.288E-03 0.7607191896 0.0246864791 6737.5553 + 115 -231.5398480254 0.288E-03 0.7608154108 0.0246961126 6834.9981 + 120 -231.5398257049 0.282E-03 0.7607108329 0.0246884312 6912.3665 + 122 -231.5397789877 0.280E-03 0.7605064440 0.0246782586 6954.2524 + 123 -231.5398419508 0.278E-03 0.7608288098 0.0246904597 7006.1385 + 124 -231.5398201335 0.276E-03 0.7606657285 0.0246875227 7092.9704 + 125 -231.5398099650 0.274E-03 0.7606740851 0.0246839268 7118.9815 + 126 -231.5398438662 0.274E-03 0.7608063253 0.0246915851 7244.6774 + 127 -231.5398272476 0.272E-03 0.7606636822 0.0246897143 7256.8337 + 128 -231.5398290611 0.270E-03 0.7606832542 0.0246896202 7277.3124 + 129 -231.5398476173 0.269E-03 0.7607411266 0.0246944272 7347.2205 + 131 -231.5398670091 0.266E-03 0.7608637812 0.0246978848 7364.7235 + 134 -231.5398970728 0.262E-03 0.7610298647 0.0247040421 7405.8594 + 135 -231.5398839683 0.261E-03 0.7609004325 0.0247029853 7428.9905 + 136 -231.5398686561 0.257E-03 0.7607233701 0.0247029439 7482.2861 + 137 -231.5399103795 0.259E-03 0.7609724294 0.0247108823 7559.5130 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19290.339784 s ] [ CPU TIME: 1367151.042009 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.085823 GB ] [ VIRT MEM : 14.072689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16787.908042 s ] [ CPU TIME: 1186145.645386 s ] <<<<< .. -* Number of generators 5242701 +* Number of generators 5242711 -.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19290.350989 s ] [ CPU TIME: 1367151.053137 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.085823 GB ] [ VIRT MEM : 14.072689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16787.919236 s ] [ CPU TIME: 1186145.656502 s ] <<<<< .. -* Number of selectors 5242701 +* Number of selectors 5242711 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8919914048690122 +* Correlation ratio 0.8413660832924602 Summary at N_det = 5242880 ----------------------------------- @@ -4009,26 +3898,26 @@ Summary at N_det = 5242880 # ============ ============================= State 1 # ============ ============================= -# E -217.40660002 -# PT2 -0.07321624 0.00013925 -# rPT2 -0.07260111 0.00013808 +# E -231.40751467 +# PT2 -0.13239571 0.00025894 +# rPT2 -0.12920299 0.00025269 # -# E+PT2 -217.47981626 0.00013925 -# E+rPT2 -217.47920113 0.00013808 +# E+PT2 -231.53991038 0.00025894 +# E+rPT2 -231.53671766 0.00025269 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 - < S^2 > = 1.092966612853162E-003 - E = -217.406600024292 - Variance = 0.710160676997078 - PT norm = 9.204750595891915E-002 - PT2 = -7.321623968436497E-002 - rPT2 = -7.260110911963250E-002 - E+PT2 = -217.479816263977 +/- 1.392458289338274E-004 - E+rPT2 = -217.479201133412 +/- 1.380759468727169E-004 + < S^2 > = 4.442938795669692E-003 + E = -231.407514669336 + Variance = 0.760972429427884 + PT norm = 0.157196953748893 + PT2 = -0.132395710139919 + rPT2 = -0.129202990258965 + E+PT2 = -231.539910379476 +/- 2.589383297265430E-004 + E+rPT2 = -231.536717659595 +/- 2.526940371253306E-004 ----- Energy components @@ -4037,11 +3926,11 @@ Summary at N_det = 5242880 State 1 --------- - Vnn = 385.277019406018 - Ven = -1315.83740929505 - Vee = 439.666409080151 + Vnn = 203.879818974540 + Ven = -945.092657546368 + Vee = 278.710970576661 Vecp = 0.000000000000000E+000 - T = 273.487380784587 + T = 231.094353325831 @@ -4054,20 +3943,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.0730 -217.49546534 - -0.0736 -217.48305834 - -0.0743 -217.48426580 - -0.0755 -217.48609096 - -0.0863 -217.48868194 - -0.1243 -217.49071878 - -0.1844 -217.49031919 + -0.1299 -231.61950035 + -0.1305 -231.62513386 + -0.1324 -231.60861656 + -0.1361 -231.60696676 + -0.1501 -231.59131269 + -0.1909 -231.57384244 + -0.2476 -231.57204066 =========== =================== -* Number of unique beta determinants 1382950 -* Number of unique alpha determinants 1420028 +* Number of unique beta determinants 1259597 +* Number of unique alpha determinants 1295287 -.. >>>>> [ RES MEM : 10.982765 GB ] [ VIRT MEM : 17.646362 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20190.143620 s ] [ CPU TIME: 1429288.541305 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.971710 GB ] [ VIRT MEM : 17.288967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17438.628498 s ] [ CPU TIME: 1231307.361369 s ] <<<<< .. Davidson Diagonalization @@ -4075,260 +3964,72 @@ Davidson Diagonalization * Number of states 1 * Number of states in diagonalization 4 -* Number of determinants 10485748 +* Number of determinants 10485760 * Number of threads for diagonalization 72 -* Memory(Gb) 18.10134177282453 +* Memory(Gb) 17.73285341262817 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -217.4066000245 0.001093 0.863E-04 - 2 -217.4072725914 0.001302 0.190E-05 - 3 -217.4072750890 0.001304 0.282E-06 - 4 -217.4072754720 0.001307 0.458E-08 - 5 -217.4072754887 0.001308 0.754E-09 - 6 -217.4072754908 0.001308 0.421E-10 + 1 -231.4075146697 0.004443 0.253E-03 + 2 -231.4086794066 0.004920 0.563E-05 + 3 -231.4086866885 0.004945 0.885E-06 + 4 -231.4086878792 0.004973 0.736E-07 + 5 -231.4086880963 0.004999 0.210E-07 + 6 -231.4086881437 0.005006 0.551E-08 + 7 -231.4086881544 0.005006 0.707E-09 + 8 -231.4086881566 0.005006 0.149E-09 + 9 -231.4086881570 0.005005 0.215E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 18.990528 GB ] [ VIRT MEM : 29.381180 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25476.886913 s ] [ CPU TIME: 1795801.172426 s ] <<<<< .. +.. >>>>> [ RES MEM : 20.374283 GB ] [ VIRT MEM : 29.045773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23292.575890 s ] [ CPU TIME: 1636637.285118 s ] <<<<< .. -.. >>>>> [ RES MEM : 10.709328 GB ] [ VIRT MEM : 17.349915 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25477.751255 s ] [ CPU TIME: 1795807.804530 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.686779 GB ] [ VIRT MEM : 17.012554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23293.547247 s ] [ CPU TIME: 1636644.316108 s ] <<<<< .. -* Energy of state 1 -217.4072754907540 -* S^2 of state 1 0.1308453214753000E-02 -* Saved determinants 10485748 +* Energy of state 1 -231.4086881569677 +* S^2 of state 1 0.5005114537601567E-02 +* Saved determinants 10485760 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25597.021138 s ] [ CPU TIME: 1797064.065211 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.484539 GB ] [ VIRT MEM : 13.495087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23416.492741 s ] [ CPU TIME: 1638014.697464 s ] <<<<< .. -* Number of generators 10485374 +* Number of generators 10485445 -.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25597.044224 s ] [ CPU TIME: 1797065.723672 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.484539 GB ] [ VIRT MEM : 13.495087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23416.516621 s ] [ CPU TIME: 1638016.412866 s ] <<<<< .. -* Number of selectors 10485374 +* Number of selectors 10485445 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* PT2 Energy denominator -217.4072754907540 +* PT2 Energy denominator -231.4086881569677 -.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25603.804308 s ] [ CPU TIME: 1797403.009837 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.481972 GB ] [ VIRT MEM : 14.493454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23423.847824 s ] [ CPU TIME: 1638390.044345 s ] <<<<< .. -* Number of generators 10485374 +* Number of generators 10485445 -.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 25603.826214 s ] [ CPU TIME: 1797403.031634 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.481972 GB ] [ VIRT MEM : 14.493454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23423.870534 s ] [ CPU TIME: 1638390.066940 s ] <<<<< .. -* Number of selectors 10485374 +* Number of selectors 10485445 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* Number of tasks 12849749 -* Number of fragmented tasks 29807 +* Number of tasks 13014244 +* Number of fragmented tasks 34598 * Number of threads for PT2 72 -* Memory (Gb) 41.24496683843434 +* Memory (Gb) 41.24496876131743 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -217.4797092204 0.638E-03 0.6975463737 0.0084166473 1318.7726 - 4 -217.4797231286 0.344E-03 0.6989535090 0.0084033535 1578.1868 - 5 -217.4794051141 0.428E-03 0.6950973272 0.0083935708 1841.3122 - 6 -217.4788593628 0.671E-03 0.6875207547 0.0083575039 2131.3387 - 7 -217.4792110130 0.671E-03 0.6928945255 0.0083956653 2403.2147 - 8 -217.4793938216 0.570E-03 0.6959247505 0.0084116402 2673.1355 - 9 -217.4795063660 0.514E-03 0.7001390257 0.0083876573 3047.8346 - 10 -217.4790568050 0.651E-03 0.6936259312 0.0083580928 3080.5187 - 11 -217.4791536581 0.595E-03 0.6964738879 0.0083494360 3337.7901 - 12 -217.4792700184 0.584E-03 0.6976896371 0.0083535811 3499.1480 - 13 -217.4792069836 0.540E-03 0.6971256781 0.0083422444 3879.2009 - 14 -217.4793316729 0.515E-03 0.6991299859 0.0083515723 4046.7417 - 15 -217.4792374738 0.488E-03 0.6982718935 0.0083426391 4308.4067 - 17 -217.4794158736 0.447E-03 0.7013453351 0.0083452343 4525.1625 - 18 -217.4795167613 0.433E-03 0.7021243758 0.0083580630 4789.5906 - 19 -217.4795467363 0.410E-03 0.7029129589 0.0083607142 5079.6906 - 20 -217.4795510123 0.395E-03 0.7031571843 0.0083569886 5315.6817 - 22 -217.4794764638 0.377E-03 0.7019349339 0.0083529460 5601.9917 - 23 -217.4793412346 0.386E-03 0.6999050770 0.0083447796 5677.0497 - 24 -217.4795062127 0.405E-03 0.7017307209 0.0083600298 5988.3656 - 25 -217.4794678533 0.390E-03 0.7007584871 0.0083612527 6056.0453 - 26 -217.4796032923 0.399E-03 0.7023018135 0.0083766837 6082.5656 - 27 -217.4796478522 0.386E-03 0.7029423837 0.0083772082 6382.4654 - 28 -217.4797775124 0.394E-03 0.7051893026 0.0083842726 6723.1036 - 29 -217.4797478908 0.382E-03 0.7042269715 0.0083867676 6885.5756 - 30 -217.4798008198 0.372E-03 0.7045734448 0.0083957113 7059.1056 - 31 -217.4798661072 0.366E-03 0.7051675410 0.0084033633 7308.8946 - 32 -217.4798761157 0.355E-03 0.7055554046 0.0083996655 7514.9796 - 33 -217.4799087737 0.344E-03 0.7054558027 0.0084077580 7702.9706 - 34 -217.4798440338 0.340E-03 0.7042825090 0.0084063582 7824.0065 - 35 -217.4798995880 0.334E-03 0.7044807424 0.0084183173 8084.6766 - 36 -217.4798585139 0.328E-03 0.7043715814 0.0084085830 8292.7956 - 37 -217.4798376346 0.319E-03 0.7039923784 0.0084072485 8302.8403 - 38 -217.4799353507 0.326E-03 0.7049361510 0.0084166016 8470.9476 - 39 -217.4799391620 0.317E-03 0.7046838641 0.0084194062 8561.7076 - 40 -217.4800228597 0.321E-03 0.7057910810 0.0084254098 8725.4807 - 41 -217.4799685648 0.317E-03 0.7054378930 0.0084167320 8978.0946 - 42 -217.4799043372 0.316E-03 0.7048278694 0.0084091845 9275.4440 - 43 -217.4798441792 0.315E-03 0.7042140999 0.0084028385 9523.4406 - 45 -217.4798835216 0.306E-03 0.7047787717 0.0084053550 9649.4157 - 46 -217.4799234158 0.302E-03 0.7051456282 0.0084098630 9675.7244 - 47 -217.4798456361 0.300E-03 0.7047213414 0.0083962038 9944.9057 - 48 -217.4799094024 0.300E-03 0.7056337201 0.0084010506 9972.1867 - 49 -217.4798812219 0.295E-03 0.7049065016 0.0084027312 10179.4407 - 50 -217.4798472549 0.291E-03 0.7044266209 0.0084015495 10406.4447 - 51 -217.4798622245 0.286E-03 0.7046765860 0.0084026736 10489.5266 - 52 -217.4798117625 0.285E-03 0.7039036922 0.0084002603 10774.0036 - 53 -217.4798388366 0.281E-03 0.7041263169 0.0084035151 10793.5456 - 54 -217.4798477335 0.276E-03 0.7040607203 0.0084059751 11029.4488 - 55 -217.4798158148 0.272E-03 0.7034847369 0.0084056058 11178.5484 - 58 -217.4797725049 0.244E-03 0.7034251048 0.0083954743 11433.5143 - 60 -217.4797373150 0.238E-03 0.7032207625 0.0083916425 11555.4531 - 61 -217.4797287379 0.234E-03 0.7030906151 0.0083911290 11679.2511 - 62 -217.4797023619 0.232E-03 0.7027816084 0.0083892318 11698.2846 - 63 -217.4797135750 0.228E-03 0.7027619796 0.0083929209 12021.0797 - 65 -217.4797416157 0.224E-03 0.7031377731 0.0083957697 12089.8352 - 67 -217.4797765557 0.223E-03 0.7035791625 0.0083973351 12213.8691 - 68 -217.4798016074 0.221E-03 0.7039787272 0.0083996509 12280.2718 - 69 -217.4798180417 0.219E-03 0.7040995311 0.0084004806 12420.6256 - 70 -217.4798218465 0.215E-03 0.7040348994 0.0084024238 12512.3518 - 71 -217.4798246326 0.219E-03 0.7040438410 0.0084030315 12749.9168 - 74 -217.4798113419 0.210E-03 0.7036436723 0.0084042098 12963.9427 - 75 -217.4798073660 0.208E-03 0.7036691927 0.0084040129 13060.7236 - 76 -217.4798388827 0.207E-03 0.7039241806 0.0084077017 13107.7556 - 77 -217.4798275010 0.205E-03 0.7038910935 0.0084052211 13336.1657 - 78 -217.4798134412 0.203E-03 0.7035524193 0.0084054537 13508.7887 - 79 -217.4797883635 0.202E-03 0.7033402029 0.0084016303 13513.7806 - 80 -217.4797628636 0.201E-03 0.7030971774 0.0083979850 13681.5500 - 81 -217.4797643536 0.198E-03 0.7031120833 0.0083977584 13881.0442 - 83 -217.4797618875 0.196E-03 0.7028689244 0.0083978053 13913.5465 - 84 -217.4797443355 0.194E-03 0.7026060205 0.0083963723 14135.9649 - 85 -217.4797388121 0.192E-03 0.7026351769 0.0083952222 14138.5189 - 86 -217.4797754506 0.196E-03 0.7030839940 0.0083978779 14384.6732 - 87 -217.4798593555 0.211E-03 0.7042576381 0.0084033806 14571.6007 - 88 -217.4798434563 0.209E-03 0.7039810655 0.0084023840 14604.4988 - 89 -217.4798780508 0.210E-03 0.7042723243 0.0084060981 14683.1527 - 91 -217.4798508604 0.206E-03 0.7039249371 0.0084046277 14886.2606 - 92 -217.4798552763 0.204E-03 0.7042393163 0.0084017303 15003.1855 - 95 -217.4799084864 0.200E-03 0.7048749698 0.0084071798 15112.9507 - 96 -217.4799007897 0.198E-03 0.7046198408 0.0084080512 15346.8047 - 97 -217.4799058204 0.196E-03 0.7047279265 0.0084084052 15422.9587 - 98 -217.4798437876 0.182E-03 0.7041315368 0.0084007890 15454.5116 - 100 -217.4798722499 0.182E-03 0.7047951191 0.0084003733 15635.2386 - 103 -217.4798371466 0.179E-03 0.7044879716 0.0083959071 15849.3316 - 104 -217.4798569108 0.178E-03 0.7046102557 0.0083986886 16004.8755 - 105 -217.4798534964 0.177E-03 0.7044215760 0.0083992501 16145.3496 - 109 -217.4798142243 0.174E-03 0.7036785977 0.0083976088 16353.8119 - 110 -217.4797786826 0.176E-03 0.7032306061 0.0083943683 16380.4866 - 111 -217.4797586864 0.176E-03 0.7029996801 0.0083921644 16420.8646 - 112 -217.4797656145 0.171E-03 0.7033691905 0.0083879130 16541.7516 - 113 -217.4797434558 0.171E-03 0.7031070202 0.0083858384 16759.3469 - 114 -217.4797421184 0.169E-03 0.7030541045 0.0083858561 16813.8106 - 115 -217.4797285254 0.168E-03 0.7028574285 0.0083853234 16894.1031 - 117 -217.4797111235 0.166E-03 0.7024678533 0.0083852045 16912.3570 - 118 -217.4796925770 0.166E-03 0.7023645039 0.0083826519 16949.9811 - 119 -217.4797168205 0.166E-03 0.7027189993 0.0083835696 16997.1539 - 120 -217.4796914416 0.167E-03 0.7023811401 0.0083816682 17230.3763 - 122 -217.4796716175 0.165E-03 0.7019569824 0.0083820036 17299.8346 - 123 -217.4796865708 0.164E-03 0.7020499826 0.0083838897 17452.3286 - 124 -217.4796656089 0.164E-03 0.7017139617 0.0083827409 17707.0527 - 125 -217.4796345317 0.154E-03 0.7015270829 0.0083788608 17791.9506 - 126 -217.4796452793 0.153E-03 0.7015924869 0.0083808742 17967.9346 - 128 -217.4796532401 0.151E-03 0.7019243914 0.0083789229 18165.6265 - 129 -217.4796682357 0.151E-03 0.7022102182 0.0083792144 18177.8817 - 131 -217.4796509570 0.149E-03 0.7019005393 0.0083787620 18369.0671 - 132 -217.4796490911 0.148E-03 0.7018545232 0.0083789647 18393.7766 - 134 -217.4796565689 0.146E-03 0.7021145121 0.0083782143 18462.9976 - 135 -217.4796500134 0.145E-03 0.7019922417 0.0083782472 18642.1139 - 137 -217.4796935172 0.147E-03 0.7023264153 0.0083841582 18823.4201 - 138 -217.4796855930 0.147E-03 0.7022351265 0.0083832020 18954.2376 - 139 -217.4796935953 0.146E-03 0.7023954868 0.0083835161 19045.6327 - 141 -217.4796964653 0.142E-03 0.7025963387 0.0083821267 19076.0766 - 142 -217.4796983168 0.141E-03 0.7025717407 0.0083825620 19125.8967 - 143 -217.4796849894 0.141E-03 0.7024946690 0.0083811003 19217.8802 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44860.206003 s ] [ CPU TIME: 3172182.054871 s ] <<<<< .. - -* Number of generators 10485374 - -.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44860.228055 s ] [ CPU TIME: 3172182.076818 s ] <<<<< .. - -* Number of selectors 10485374 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -Summary at N_det = 10485748 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.40727549 -# PT2 -0.07240950 0.00014076 -# rPT2 -0.07180767 0.00013959 -# -# E+PT2 -217.47968499 0.00014076 -# E+rPT2 -217.47908316 0.00013959 -# ============ ============================= - - N_det = 10485748 - N_states = 1 - - * State 1 - < S^2 > = 1.308453214753000E-003 - E = -217.407275490754 - Variance = 0.702494669016390 - PT norm = 9.154834946932471E-002 - PT2 = -7.240949868136393E-002 - rPT2 = -7.180767138584773E-002 - E+PT2 = -217.479684989435 +/- 1.407554848561360E-004 - E+rPT2 = -217.479083162140 +/- 1.395856039106428E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.83606138586 - Vee = 439.663478416323 - Vecp = 0.000000000000000E+000 - T = 273.488288072762 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0726 -217.46840653 - -0.0730 -217.47673945 - -0.0736 -217.47759415 - -0.0743 -217.48037241 - -0.0755 -217.48339862 - -0.0863 -217.48819598 - -0.1243 -217.49055183 - =========== =================== - -Wall time: 12:28:15 - + 3 -231.5395308304 0.264E-02 0.7542145649 0.0243727615 1238.1142 + 4 -231.5407244217 0.223E-02 0.7661755333 0.0244526031 1588.9665 + 5 -231.5412262351 0.177E-02 0.7680893219 0.0245642059 1817.3005 + 6 -231.5411629961 0.142E-02 0.7664516745 0.0245879022 2027.9524 + 7 -231.5414236927 0.124E-02 0.7671212317 0.0246689634 2289.0728 diff --git a/benzene/cc-pvdz/benzene.natorb.out b/benzene/cc-pvdz/benzene.natorb.out deleted file mode 100644 index d482e21..0000000 --- a/benzene/cc-pvdz/benzene.natorb.out +++ /dev/null @@ -1,245 +0,0 @@ -Date: 24/10/2020 24:51:46 -=============== -Quantum Package -=============== - -Git Commit: Fixed NaN bug in DIIS -Git Date : Wed Sep 2 18:48:45 2020 +0200 -Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 -EZFIO Dir : benzene - - -Task server running : tcp://172.28.1.114:41279 -.. >>>>> [ IO READ: n_states ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< .. - -.. >>>>> [ IO READ: read_wf ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< .. - -.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< .. - -* mo_num 114 -.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< .. - - Read mo_occ -.. >>>>> [ IO READ: mo_class ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 s ] <<<<< .. - -* Number of virtual MOs 0 - Virtual MOs: - -.. >>>>> [ IO READ: ao_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< .. - - Read mo_coef - * mo_label Canonical -* Number of determinants 10485748 -* Dimension of the psi arrays 10485748 -* N_int 2 - Read psi_det -* Number of unique beta determinants 1382950 -* Number of unique alpha determinants 1420028 - Read psi_coef 10485748 1 -.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. - -.. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< .. - -* Number of active MOs 108 -* Number of core MOs 6 -* Number of inactive MOs 0 - Core MOs: - 1 2 3 4 5 6 - Active MOs: - 7 8 9 10 11 12 - 13 14 15 16 17 18 - 19 20 21 22 23 24 - 25 26 27 28 29 30 - 31 32 33 34 35 36 - 37 38 39 40 41 42 - 43 44 45 46 47 48 - 49 50 51 52 53 54 - 55 56 57 58 59 60 - 61 62 63 64 65 66 - 67 68 69 70 71 72 - 73 74 75 76 77 78 - 79 80 81 82 83 84 - 85 86 87 88 89 90 - 91 92 93 94 95 96 - 97 98 99 100 101 102 - 103 104 105 106 107 108 - 109 110 111 112 113 114 - Core, Inactive and Active MOs: - 1 2 3 4 5 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 - -.. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 s ] <<<<< .. - -MOs are now **Natural** - -Eigenvalues ------------ - -======== ================ ================ - MO Eigenvalue Cumulative -======== ================ ================ - 1 2.0000000000 2.0000000000 - 2 2.0000000000 4.0000000000 - 3 2.0000000000 6.0000000000 - 4 2.0000000000 8.0000000000 - 5 2.0000000000 10.0000000000 - 6 2.0000000000 12.0000000000 - 7 1.9947554372 13.9947554372 - 8 1.9912140186 15.9859694558 - 9 1.9912098224 17.9771792783 - 10 1.9895975379 19.9667768161 - 11 1.9887363844 21.9555132005 - 12 1.9884753386 23.9439885391 - 13 1.9884659996 25.9324545387 - 14 1.9866302597 27.9190847984 - 15 1.9853958158 29.9044806142 - 16 1.9853865967 31.8898672109 - 17 1.9834089124 33.8732761232 - 18 1.9821749911 35.8554511144 - 19 1.9821691657 37.8376202801 - 20 1.9748377316 39.8124580117 - 21 1.9745947180 41.7870527297 - 22 0.0191963845 41.8062491142 - 23 0.0189452369 41.8251943511 - 24 0.0097056899 41.8349000410 - 25 0.0093309487 41.8442309897 - 26 0.0093305629 41.8535615526 - 27 0.0078918861 41.8614534387 - 28 0.0078912089 41.8693446476 - 29 0.0066122385 41.8759568861 - 30 0.0066010704 41.8825579565 - 31 0.0065988597 41.8891568162 - 32 0.0063987104 41.8955555266 - 33 0.0063399922 41.9018955188 - 34 0.0060466616 41.9079421804 - 35 0.0059791226 41.9139213030 - 36 0.0059771394 41.9198984424 - 37 0.0054203331 41.9253187756 - 38 0.0054004842 41.9307192598 - 39 0.0053987698 41.9361180296 - 40 0.0044611566 41.9405791862 - 41 0.0044606196 41.9450398058 - 42 0.0039451276 41.9489849334 - 43 0.0035966738 41.9525816073 - 44 0.0031074595 41.9556890668 - 45 0.0030766597 41.9587657265 - 46 0.0030755630 41.9618412895 - 47 0.0025133958 41.9643546852 - 48 0.0025111594 41.9668658446 - 49 0.0024388046 41.9693046492 - 50 0.0018600700 41.9711647193 - 51 0.0017211883 41.9728859076 - 52 0.0017209462 41.9746068538 - 53 0.0015410989 41.9761479527 - 54 0.0015405637 41.9776885164 - 55 0.0013230611 41.9790115775 - 56 0.0013193659 41.9803309434 - 57 0.0011912523 41.9815221957 - 58 0.0011909758 41.9827131715 - 59 0.0011633256 41.9838764971 - 60 0.0011614075 41.9850379046 - 61 0.0011152848 41.9861531894 - 62 0.0011148072 41.9872679966 - 63 0.0010547089 41.9883227055 - 64 0.0007456328 41.9890683383 - 65 0.0007159647 41.9897843030 - 66 0.0006395028 41.9904238058 - 67 0.0006394102 41.9910632160 - 68 0.0006046422 41.9916678582 - 69 0.0006043195 41.9922721777 - 70 0.0005083901 41.9927805678 - 71 0.0005080906 41.9932886584 - 72 0.0004254189 41.9937140773 - 73 0.0004249324 41.9941390096 - 74 0.0004149158 41.9945539254 - 75 0.0003652174 41.9949191428 - 76 0.0003649730 41.9952841157 - 77 0.0003076910 41.9955918067 - 78 0.0003001401 41.9958919469 - 79 0.0002909837 41.9961829306 - 80 0.0002908347 41.9964737653 - 81 0.0002343176 41.9967080828 - 82 0.0002299506 41.9969380334 - 83 0.0001925932 41.9971306266 - 84 0.0001923604 41.9973229870 - 85 0.0001909875 41.9975139745 - 86 0.0001891102 41.9977030847 - 87 0.0001750834 41.9978781681 - 88 0.0001747966 41.9980529647 - 89 0.0001740737 41.9982270385 - 90 0.0001664074 41.9983934458 - 91 0.0001619968 41.9985554426 - 92 0.0001453851 41.9987008277 - 93 0.0001194554 41.9988202831 - 94 0.0001193393 41.9989396225 - 95 0.0001098650 41.9990494875 - 96 0.0001018928 41.9991513802 - 97 0.0001018829 41.9992532631 - 98 0.0000951218 41.9993483849 - 99 0.0000946352 41.9994430200 - 100 0.0000945038 41.9995375238 - 101 0.0000766604 41.9996141842 - 102 0.0000592449 41.9996734291 - 103 0.0000550902 41.9997285193 - 104 0.0000462323 41.9997747516 - 105 0.0000461967 41.9998209483 - 106 0.0000290158 41.9998499641 - 107 0.0000289544 41.9998789185 - 108 0.0000240867 41.9999030053 - 109 0.0000240567 41.9999270619 - 110 0.0000224872 41.9999495491 - 111 0.0000224133 41.9999719624 - 112 0.0000118615 41.9999838239 - 113 0.0000105996 41.9999944235 - 114 0.0000055765 42.0000000000 -======== ================ ================ - - -.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_md5 ] <<<<< .. - -.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< .. - -* Saved determinants 1 -Wall time: 0:02:05 - diff --git a/benzene/cc-pvdz/benzene.nofci.out b/benzene/cc-pvdz/benzene.nofci.out deleted file mode 100644 index 241164a..0000000 --- a/benzene/cc-pvdz/benzene.nofci.out +++ /dev/null @@ -1,4578 +0,0 @@ -Date: 24/10/2020 24:53:51 -=============== -Quantum Package -=============== - -Git Commit: Fixed NaN bug in DIIS -Git Date : Wed Sep 2 18:48:45 2020 +0200 -Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 -EZFIO Dir : benzene - - -Task server running : tcp://172.28.1.114:41279 -* mo_num 114 -.. >>>>> [ IO READ: mo_class ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.000877 s ] [ CPU TIME: 0.122631 s ] <<<<< .. - -.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.002769 s ] [ CPU TIME: 0.206472 s ] <<<<< .. - -* N_int 2 - MO map initialized: 21487290 -.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.014127 s ] [ CPU TIME: 0.733001 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.022206 s ] [ CPU TIME: 1.112589 s ] <<<<< .. - - AO map initialized : 26357430 -.. >>>>> [ IO READ: ao_power ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.032921 s ] [ CPU TIME: 1.623757 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.036154 s ] [ CPU TIME: 1.818730 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_expo ] <<<<< .. - -.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.040650 s ] [ CPU TIME: 2.072519 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_coef ] <<<<< .. - -.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.044833 s ] [ CPU TIME: 2.326076 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_nucl ] <<<<< .. - -.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.048973 s ] [ CPU TIME: 2.597122 s ] <<<<< .. - -.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. - -.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 2.677340 s ] <<<<< .. - - Providing the AO integrals -.. >>>>> [ IO READ: nucl_num ] <<<<< .. - -.. >>>>> [ RES MEM : 0.021694 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.127337 s ] [ CPU TIME: 7.137366 s ] <<<<< .. - -.. >>>>> [ IO READ: nucl_label ] <<<<< .. - -.. >>>>> [ RES MEM : 0.021832 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.131053 s ] [ CPU TIME: 7.377700 s ] <<<<< .. - -.. >>>>> [ IO READ: nucl_charge ] <<<<< .. - -.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.142719 s ] [ CPU TIME: 8.139738 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 0.021870 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.145742 s ] [ CPU TIME: 8.340742 s ] <<<<< .. - - -Nuclear Coordinates (Angstroms) -=============================== - -================ ============ ============ ============ ============ - Atom Charge X Y Z -================ ============ ============ ============ ============ -C 6.000000 0.000000 0.736881 0.000000 -C 6.000000 -0.638158 0.368441 0.000000 -C 6.000000 -0.638158 -0.368441 0.000000 -C 6.000000 0.000000 -0.736881 0.000000 -C 6.000000 0.638158 -0.368441 0.000000 -C 6.000000 0.638158 0.368441 0.000000 -H 1.000000 -1.133348 0.654339 0.000000 -H 1.000000 -1.133348 -0.654339 0.000000 -H 1.000000 0.000000 -1.308677 0.000000 -H 1.000000 1.133348 -0.654339 0.000000 -H 1.000000 1.133348 0.654339 0.000000 -H 1.000000 0.000000 1.308677 0.000000 -================ ============ ============ ============ ============ - - Sorting the map - AO integrals provided: - Size of AO map : 163.234077453613 MB - Number of AO integrals : 13834782 - cpu time : 614.524912000000 s - wall time : 9.61759805679321 s ( x 63.8958821496956 ) - - AO -> MO integrals transformation - --------------------------------- - - Read mo_coef -.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. - -.. >>>>> [ RES MEM : 0.180981 GB ] [ VIRT MEM : 5.309307 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9.704539 s ] [ CPU TIME: 617.632839 s ] <<<<< .. - - Buffers : 51.06487 MB / core - 2.500000 % in 6.35520601272583 s 308.676445007324 MB - Molecular integrals provided: - Size of MO map 302.371074676514 MB - Number of MO integrals: 15432673 - cpu time : 522.916112000000 s - wall time : 9.34462499618530 s ( x 55.9590258799542 ) -.. >>>>> [ IO READ: n_states ] <<<<< .. - -.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.023405 s ] [ CPU TIME: 1140.871091 s ] <<<<< .. - - * mo_label Natural -.. >>>>> [ IO READ: read_wf ] <<<<< .. - -.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.024993 s ] [ CPU TIME: 1140.983174 s ] <<<<< .. - -* Number of determinants 1 -* Dimension of the psi arrays 100000 - Read psi_coef 1 1 -.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. - -.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.045767 s ] [ CPU TIME: 1142.435689 s ] <<<<< .. - -.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. - -.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.046599 s ] [ CPU TIME: 1142.494308 s ] <<<<< .. - - Read psi_det -.. >>>>> [ IO READ: do_pt2 ] <<<<< .. - -.. >>>>> [ RES MEM : 1.186901 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.097659 s ] [ CPU TIME: 1146.094013 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.122659 s ] [ CPU TIME: 1147.827453 s ] <<<<< .. - -.. >>>>> [ IO READ: selection_factor ] <<<<< .. - -.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.123435 s ] [ CPU TIME: 1147.881808 s ] <<<<< .. - -.. >>>>> [ IO READ: n_det_max ] <<<<< .. - -.. >>>>> [ RES MEM : 1.187225 GB ] [ VIRT MEM : 6.386707 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.124764 s ] [ CPU TIME: 1147.969041 s ] <<<<< .. - -.. >>>>> [ IO READ: s2_eig ] <<<<< .. - -.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.128035 s ] [ CPU TIME: 1148.187437 s ] <<<<< .. - -.. >>>>> [ IO READ: variance_max ] <<<<< .. - -.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.128814 s ] [ CPU TIME: 1148.242427 s ] <<<<< .. - -.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. - -.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.141185 s ] [ CPU TIME: 1149.106802 s ] <<<<< .. - -.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. - -.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.141954 s ] [ CPU TIME: 1149.161049 s ] <<<<< .. - -.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. - -.. >>>>> [ RES MEM : 2.535332 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.920542 s ] [ CPU TIME: 1196.106003 s ] <<<<< .. - -.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. - -.. >>>>> [ RES MEM : 2.535583 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.931782 s ] [ CPU TIME: 1196.478710 s ] <<<<< .. - -.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.956818 s ] [ CPU TIME: 1197.587529 s ] <<<<< .. - -.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.957626 s ] [ CPU TIME: 1197.643112 s ] <<<<< .. - -.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.975756 s ] [ CPU TIME: 1198.882497 s ] <<<<< .. - - Providing the one-electron integrals -.. >>>>> [ IO READ: do_pseudo ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.985191 s ] [ CPU TIME: 1199.532908 s ] <<<<< .. - -.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.997076 s ] [ CPU TIME: 1200.356984 s ] <<<<< .. - -.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.997854 s ] [ CPU TIME: 1200.411192 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.998632 s ] [ CPU TIME: 1200.465345 s ] <<<<< .. - - Read n_states_diag -.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.999767 s ] [ CPU TIME: 1200.543889 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.000124 s ] [ CPU TIME: 1200.569099 s ] <<<<< .. - -* Nuclear repulsion energy 385.2770194060182 -.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. - -.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.000970 s ] [ CPU TIME: 1200.627687 s ] <<<<< .. - -.. >>>>> [ IO READ: pt2_max ] <<<<< .. - -.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.009114 s ] [ CPU TIME: 1201.201217 s ] <<<<< .. - -.. >>>>> [ IO READ: threshold_generators ] <<<<< .. - -.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.009885 s ] [ CPU TIME: 1201.255639 s ] <<<<< .. - -* Target maximum memory (GB) 170 -.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. - -.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.011242 s ] [ CPU TIME: 1201.350951 s ] <<<<< .. - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.544395 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.013090 s ] [ CPU TIME: 1201.480537 s ] <<<<< .. - -* Energy of state 1 -216.8056492300813 -* 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 : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.079208 s ] [ CPU TIME: 1206.123055 s ] <<<<< .. - - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. - -.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.080127 s ] [ CPU TIME: 1206.188191 s ] <<<<< .. - -.. >>>>> [ IO READ: h0_type ] <<<<< .. - -.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.082367 s ] [ CPU TIME: 1206.346661 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.082854 s ] [ CPU TIME: 1206.381165 s ] <<<<< .. - -* Number of generators 1 - -.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.083241 s ] [ CPU TIME: 1206.409017 s ] <<<<< .. - -* Number of selectors 1 -* Number of comb teeth 1 -* Number of core MOs 6 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8056492300813 -* Estimated memory/thread (Gb) 0.1490116119384766E-06 -* Number of virtual MOs 0 -* Number of active MOs 108 - Active MOs: - 7 8 9 10 11 12 - 13 14 15 16 17 18 - 19 20 21 22 23 24 - 25 26 27 28 29 30 - 31 32 33 34 35 36 - 37 38 39 40 41 42 - 43 44 45 46 47 48 - 49 50 51 52 53 54 - 55 56 57 58 59 60 - 61 62 63 64 65 66 - 67 68 69 70 71 72 - 73 74 75 76 77 78 - 79 80 81 82 83 84 - 85 86 87 88 89 90 - 91 92 93 94 95 96 - 97 98 99 100 101 102 - 103 104 105 106 107 108 - 109 110 111 112 113 114 -* Number of inactive MOs 0 -.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547222 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.117024 s ] [ CPU TIME: 1208.156521 s ] <<<<< .. - -.. >>>>> [ IO READ: pruning ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.081916 s ] [ CPU TIME: 1221.263763 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.087573 s ] [ CPU TIME: 1221.652421 s ] <<<<< .. - -* Number of generators 1 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Saved determinants 5 -* Number of unique beta determinants 4 -* Number of unique alpha determinants 4 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.128480 s ] [ CPU TIME: 1224.510470 s ] <<<<< .. - -* Number of selectors 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio -0.1979524296396797E-02 - -Summary at N_det = 5 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.80564923 -# PT2 -0.85082838 0.00000000 -# rPT2 -0.69492668 0.00000000 -# -# E+PT2 -217.65647761 0.00000000 -# E+rPT2 -217.50057591 0.00000000 -# ============ ============================= - - N_det = 5 - N_states = 1 - - * State 1 - < S^2 > = 0.000000000000000E+000 - E = -216.805649230081 - Variance = 3.70372281921512 - PT norm = 0.473648253540114 - PT2 = -0.850828383857745 - rPT2 = -0.694926678648627 - E+PT2 = -217.656477613939 +/- 0.000000000000000E+000 - E+rPT2 = -217.500575908730 +/- 0.000000000000000E+000 - - ----- -.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.130592 s ] [ CPU TIME: 1224.659659 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 = 385.277019406018 - Ven = -1316.35342358142 - Vee = 441.016907483611 - Vecp = 0.000000000000000E+000 - T = 273.253847461713 - - -.. >>>>> [ IO READ: energy_iterations ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.157994 s ] [ CPU TIME: 1226.570898 s ] <<<<< .. - -.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.161342 s ] [ CPU TIME: 1226.799042 s ] <<<<< .. - -.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. - -.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.164664 s ] [ CPU TIME: 1227.025616 s ] <<<<< .. - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.548023 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.188774 s ] [ CPU TIME: 1228.695229 s ] <<<<< .. - -* Energy of state 1 -216.8229757202146 -* S^2 of state 1 0.8941583949612647E-02 -* Saved determinants 5 --------------------------------------------------------------------------------- -* Number of unique beta determinants 4 -* Number of unique alpha determinants 4 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.236595 s ] [ CPU TIME: 1232.039087 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.236977 s ] [ CPU TIME: 1232.066588 s ] <<<<< .. - -* Number of selectors 5 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8229757202146 - -.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.243224 s ] [ CPU TIME: 1232.508322 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.243620 s ] [ CPU TIME: 1232.536365 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) 0.7062585465610028E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 4 -217.6369267063 0.00 3.6370174261 0.2057834652 0.5720 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.838085 s ] [ CPU TIME: 1249.290614 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.838484 s ] [ CPU TIME: 1249.318783 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 0.2308791967086389E-01 - -Summary at N_det = 5 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.82297572 -# PT2 -0.81395099 0.00000000 -# rPT2 -0.67503910 0.00000000 -# -# E+PT2 -217.63692671 0.00000000 -# E+rPT2 -217.49801482 0.00000000 -# ============ ============================= - - N_det = 5 - N_states = 1 - - * State 1 - < S^2 > = 8.941583949612647E-003 - E = -216.822975720215 - Variance = 3.63701742613609 - PT norm = 0.453633624365272 - PT2 = -0.813950986088486 - rPT2 = -0.675039100809040 - E+PT2 = -217.636926706303 +/- 0.000000000000000E+000 - E+rPT2 = -217.498014821024 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.36245772755 - Vee = 440.989338966782 - Vecp = 0.000000000000000E+000 - T = 273.273123634536 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6949 -217.41108446 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.554916 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.877188 s ] [ CPU TIME: 1251.979641 s ] <<<<< .. - -* Energy of state 1 -216.8309424666900 -* S^2 of state 1 0.1115499074949252E-02 -* Saved determinants 10 --------------------------------------------------------------------------------- -* Number of unique beta determinants 7 -* Number of unique alpha determinants 7 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.923054 s ] [ CPU TIME: 1255.199935 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.923446 s ] [ CPU TIME: 1255.227958 s ] <<<<< .. - -* Number of selectors 10 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8309424666900 - -.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.926982 s ] [ CPU TIME: 1255.481717 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.927364 s ] [ CPU TIME: 1255.509529 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) 0.7116737589240074E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 9 -217.6302859191 0.00 3.6090735948 0.1987124606 1.0247 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.970201 s ] [ CPU TIME: 1276.857045 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22.970604 s ] [ CPU TIME: 1276.885935 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 0.3462923584596673E-01 - -Summary at N_det = 10 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.83094247 -# PT2 -0.79934345 0.00000000 -# rPT2 -0.66683502 0.00000000 -# -# E+PT2 -217.63028592 0.00000000 -# E+rPT2 -217.49777749 0.00000000 -# ============ ============================= - - N_det = 10 - N_states = 1 - - * State 1 - < S^2 > = 1.115499074949252E-003 - E = -216.830942466690 - Variance = 3.60907359477358 - PT norm = 0.445771758411520 - PT2 = -0.799343452367866 - rPT2 = -0.666835023946916 - E+PT2 = -217.630285919058 +/- 0.000000000000000E+000 - E+rPT2 = -217.497777490637 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.36494511663 - Vee = 440.977096458532 - Vecp = 0.000000000000000E+000 - T = 273.279886785385 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6750 -217.47848706 - -0.6949 -217.42748136 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.555519 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.011583 s ] [ CPU TIME: 1279.739059 s ] <<<<< .. - -* Energy of state 1 -216.8386900265419 -* S^2 of state 1 0.4286201172005121E-02 -* Saved determinants 20 --------------------------------------------------------------------------------- -* Number of unique beta determinants 15 -* Number of unique alpha determinants 16 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.060865 s ] [ CPU TIME: 1283.171119 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.061249 s ] [ CPU TIME: 1283.198760 s ] <<<<< .. - -* Number of selectors 20 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8386900265419 - -.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.064885 s ] [ CPU TIME: 1283.455591 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.065268 s ] [ CPU TIME: 1283.483053 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) 0.7225041836500167E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 19 -217.6238113450 0.00 3.5704039899 0.1938059408 0.6089 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.690662 s ] [ CPU TIME: 1306.739423 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.691075 s ] [ CPU TIME: 1306.768852 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 0.4594007967970702E-01 - -Summary at N_det = 20 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.83869003 -# PT2 -0.78512132 0.00000000 -# rPT2 -0.65766243 0.00000000 -# -# E+PT2 -217.62381135 0.00000000 -# E+rPT2 -217.49635246 0.00000000 -# ============ ============================= - - N_det = 20 - N_states = 1 - - * State 1 - < S^2 > = 4.286201172005121E-003 - E = -216.838690026542 - Variance = 3.57040398990721 - PT norm = 0.440233961481346 - PT2 = -0.785121318478066 - rPT2 = -0.657662432073846 - E+PT2 = -217.623811345020 +/- 0.000000000000000E+000 - E+rPT2 = -217.496352458616 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.35473587499 - Vee = 440.953679525010 - Vecp = 0.000000000000000E+000 - T = 273.285346917417 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6668 -217.39417959 - -0.6750 -217.43283926 - -0.6949 -217.42454973 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.556549 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.731514 s ] [ CPU TIME: 1309.583922 s ] <<<<< .. - -* Energy of state 1 -216.8509838445340 -* S^2 of state 1 0.7661264645624016E-02 -* Saved determinants 40 --------------------------------------------------------------------------------- -* Number of unique beta determinants 29 -* Number of unique alpha determinants 29 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.781517 s ] [ CPU TIME: 1313.101467 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.781903 s ] [ CPU TIME: 1313.129671 s ] <<<<< .. - -* Number of selectors 40 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8509838445340 - -.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.785555 s ] [ CPU TIME: 1313.391215 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.785939 s ] [ CPU TIME: 1313.419176 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) 0.7441650331020355E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 39 -217.6147685960 0.00 3.5114608206 0.1864800326 0.8306 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.638799 s ] [ CPU TIME: 1354.537723 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.639182 s ] [ CPU TIME: 1354.562253 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 0.6392553962498321E-01 - -Summary at N_det = 40 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.85098384 -# PT2 -0.76378475 0.00000000 -# rPT2 -0.64374008 0.00000000 -# -# E+PT2 -217.61476860 0.00000000 -# E+rPT2 -217.49472392 0.00000000 -# ============ ============================= - - N_det = 40 - N_states = 1 - - * State 1 - < S^2 > = 7.661264645624016E-003 - E = -216.850983844534 - Variance = 3.51146082064184 - PT norm = 0.431833338936280 - PT2 = -0.763784751426271 - rPT2 = -0.643740080262199 - E+PT2 = -217.614768595960 +/- 0.000000000000000E+000 - E+rPT2 = -217.494723924796 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.34515418020 - Vee = 440.925735280886 - Vecp = 0.000000000000000E+000 - T = 273.291415648764 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6577 -217.41942397 - -0.6668 -217.41035440 - -0.6750 -217.42326958 - -0.6949 -217.42244319 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.558662 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.704954 s ] [ CPU TIME: 1358.874345 s ] <<<<< .. - -* Energy of state 1 -216.8685395633645 -* S^2 of state 1 0.1563775664890981E-01 -* Saved determinants 80 --------------------------------------------------------------------------------- -* Number of unique beta determinants 42 -* Number of unique alpha determinants 42 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.943076 s ] [ CPU TIME: 1375.486541 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.943490 s ] [ CPU TIME: 1375.515991 s ] <<<<< .. - -* Number of selectors 80 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8685395633645 - -.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.947221 s ] [ CPU TIME: 1375.779992 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 24.947614 s ] [ CPU TIME: 1375.807800 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) 0.7874867320060730E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4954937833 0.125 3.4635648453 0.1352297876 1.1229 - 78 -217.6008478699 0.00 3.4168946842 0.1762926384 1.4507 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.414674 s ] [ CPU TIME: 1457.649921 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.415058 s ] [ CPU TIME: 1457.676181 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 0.8992807488178611E-01 - -Summary at N_det = 80 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.86853956 -# PT2 -0.73230831 0.00000000 -# rPT2 -0.62255623 0.00000000 -# -# E+PT2 -217.60084787 0.00000000 -# E+rPT2 -217.49109579 0.00000000 -# ============ ============================= - - N_det = 80 - N_states = 1 - - * State 1 - < S^2 > = 1.563775664890981E-002 - E = -216.868539563364 - Variance = 3.41689468419510 - PT norm = 0.419872169115492 - PT2 = -0.732308306576754 - rPT2 = -0.622556226802750 - E+PT2 = -217.600847869941 +/- 0.000000000000000E+000 - E+rPT2 = -217.491095790167 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.32463311973 - Vee = 440.880420127933 - Vecp = 0.000000000000000E+000 - T = 273.298654022411 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6437 -217.38447129 - -0.6577 -217.39689575 - -0.6668 -217.39847993 - -0.6750 -217.40700606 - -0.6949 -217.41183454 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.560265 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.464465 s ] [ CPU TIME: 1460.980791 s ] <<<<< .. - -* Energy of state 1 -216.8935400645155 -* S^2 of state 1 0.2077176243003446E-01 -* 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 : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.515668 s ] [ CPU TIME: 1464.450205 s ] <<<<< .. - -* Number of generators 160 - -.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.516051 s ] [ CPU TIME: 1464.477528 s ] <<<<< .. - -* Number of selectors 160 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.8935400645155 - -.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.519833 s ] [ CPU TIME: 1464.740881 s ] <<<<< .. - -* Number of generators 160 - -.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.520212 s ] [ CPU TIME: 1464.767636 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) 0.8741301298141480E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4851051335 0.117 3.4204773700 0.1236538333 1.2402 - 157 -217.5852022394 0.00 3.3042914210 0.1623386313 2.1714 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.707723 s ] [ CPU TIME: 1600.773440 s ] <<<<< .. - -* Number of generators 160 - -.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.708062 s ] [ CPU TIME: 1600.794802 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 0.1269375382000068 - -Summary at N_det = 160 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.89354006 -# PT2 -0.69166217 0.00000000 -# rPT2 -0.59506082 0.00000000 -# -# E+PT2 -217.58520224 0.00000000 -# E+rPT2 -217.48860088 0.00000000 -# ============ ============================= - - N_det = 160 - N_states = 1 - - * State 1 - < S^2 > = 2.077176243003446E-002 - E = -216.893540064515 - Variance = 3.30429142103115 - PT norm = 0.402912684432153 - PT2 = -0.691662174875916 - rPT2 = -0.595060816413221 - E+PT2 = -217.585202239391 +/- 0.000000000000000E+000 - E+rPT2 = -217.488600880929 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.30556449705 - Vee = 440.825084976158 - Vecp = 0.000000000000000E+000 - T = 273.309920050359 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6226 -217.43460559 - -0.6437 -217.41448656 - -0.6577 -217.41248844 - -0.6668 -217.41050743 - -0.6750 -217.41327363 - -0.6949 -217.41465999 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.568760 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.821777 s ] [ CPU TIME: 1608.473276 s ] <<<<< .. - -* Energy of state 1 -216.9308158749094 -* S^2 of state 1 0.2445066027007410E-01 -* Saved determinants 320 --------------------------------------------------------------------------------- -* Number of unique beta determinants 113 -* Number of unique alpha determinants 113 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.880954 s ] [ CPU TIME: 1612.425306 s ] <<<<< .. - -* Number of generators 320 - -.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.881338 s ] [ CPU TIME: 1612.452634 s ] <<<<< .. - -* Number of selectors 320 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.9308158749094 - -.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.885306 s ] [ CPU TIME: 1612.728961 s ] <<<<< .. - -* Number of generators 320 - -.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.885698 s ] [ CPU TIME: 1612.756453 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) 0.1047416925430298E-01 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4491989445 0.134 2.9272107964 0.1077479698 1.5950 - 185 -217.5640055288 0.317E-02 3.1311939667 0.1431870277 2.6290 - 283 -217.5667437995 0.298E-02 3.1507780144 0.1435517922 3.7169 - 313 -217.5664703244 0.00 3.1460203022 0.1436571865 3.8595 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 32.773187 s ] [ CPU TIME: 1873.882517 s ] <<<<< .. - -* Number of generators 320 - -.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 32.773582 s ] [ CPU TIME: 1873.908529 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 0.1821561511895359 - -Summary at N_det = 320 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.93081587 -# PT2 -0.63565445 0.00000000 -# rPT2 -0.55580856 0.00000000 -# -# E+PT2 -217.56647032 0.00000000 -# E+rPT2 -217.48662443 0.00000000 -# ============ ============================= - - N_det = 320 - N_states = 1 - - * State 1 - < S^2 > = 2.445066027007410E-002 - E = -216.930815874909 - Variance = 3.14602030221931 - PT norm = 0.379021353654002 - PT2 = -0.635654449519871 - rPT2 = -0.555808556103171 - E+PT2 = -217.566470324429 +/- 0.000000000000000E+000 - E+rPT2 = -217.486624431013 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.26712385056 - Vee = 440.738822832043 - Vecp = 0.000000000000000E+000 - T = 273.320465737589 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.5951 -217.45863807 - -0.6226 -217.44984587 - -0.6437 -217.43676415 - -0.6577 -217.43160525 - -0.6668 -217.42801087 - -0.6750 -217.42762175 - -0.6949 -217.42622939 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 32.996952 s ] [ CPU TIME: 1889.711563 s ] <<<<< .. - -* Energy of state 1 -216.9792134812501 -* S^2 of state 1 0.2645236129015975E-01 -* Saved determinants 640 --------------------------------------------------------------------------------- -* Number of unique beta determinants 202 -* Number of unique alpha determinants 203 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33.057531 s ] [ CPU TIME: 1893.716787 s ] <<<<< .. - -* Number of generators 640 - -.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33.057912 s ] [ CPU TIME: 1893.744676 s ] <<<<< .. - -* Number of selectors 640 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -216.9792134812501 - -.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33.062269 s ] [ CPU TIME: 1894.056879 s ] <<<<< .. - -* Number of generators 640 - -.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33.062624 s ] [ CPU TIME: 1894.082569 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) 0.1393990516662598E-01 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4323074590 0.124 2.8171384430 0.0887966033 2.0809 - 211 -217.5444040732 0.496E-02 2.9334973842 0.1214285594 3.1856 - 347 -217.5456602839 0.417E-02 2.9372984315 0.1217190246 4.2782 - 423 -217.5435860215 0.352E-02 2.9264249263 0.1213020108 5.2918 - 549 -217.5427359457 0.281E-02 2.9196013261 0.1212393796 6.3136 - 630 -217.5457988629 0.00 2.9352102426 0.1218139473 7.0899 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.172147 s ] [ CPU TIME: 2392.099421 s ] <<<<< .. - -* Number of generators 640 - -.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.172539 s ] [ CPU TIME: 2392.125543 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 0.2542496017634424 - -Summary at N_det = 640 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -216.97921348 -# PT2 -0.56658538 0.00000000 -# rPT2 -0.50506181 0.00000000 -# -# E+PT2 -217.54579886 0.00000000 -# E+rPT2 -217.48427529 0.00000000 -# ============ ============================= - - N_det = 640 - N_states = 1 - - * State 1 - < S^2 > = 2.645236129015975E-002 - E = -216.979213481250 - Variance = 2.93521024258867 - PT norm = 0.349018548622606 - PT2 = -0.566585381680251 - rPT2 = -0.505061809092934 - E+PT2 = -217.545798862930 +/- 0.000000000000000E+000 - E+rPT2 = -217.484275290343 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.21250006370 - Vee = 440.624976358501 - Vecp = 0.000000000000000E+000 - T = 273.331290817934 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.5558 -217.46089525 - -0.5951 -217.46001741 - -0.6226 -217.45564957 - -0.6437 -217.44796462 - -0.6577 -217.44364873 - -0.6668 -217.44041916 - -0.6750 -217.43917138 - =========== =================== - -* Number of unique alpha determinants 360 -* Number of unique beta determinants 360 -.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. - -.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.238073 s ] [ CPU TIME: 2396.582326 s ] <<<<< .. - -.. >>>>> [ IO READ: state_following ] <<<<< .. - -.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.239011 s ] [ CPU TIME: 2396.647875 s ] <<<<< .. - -.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. - -.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.240237 s ] [ CPU TIME: 2396.733040 s ] <<<<< .. - -.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. - -.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.240994 s ] [ CPU TIME: 2396.785671 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.241352 s ] [ CPU TIME: 2396.810732 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) 0.2885613590478897E-02 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -216.9793285328 0.026425 0.163E-01 - 2 -217.0359834362 0.026660 0.137E-02 - 3 -217.0365498028 0.025518 0.366E-04 - 4 -217.0365932235 0.025731 0.158E-06 - 5 -217.0365937203 0.025728 0.174E-08 - 6 -217.0365937260 0.025728 0.153E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.295530 s ] [ CPU TIME: 2400.575540 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.295922 s ] [ CPU TIME: 2400.603545 s ] <<<<< .. - -* Energy of state 1 -217.0365937260043 -* S^2 of state 1 0.2572802210551308E-01 -* Saved determinants 1280 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.368270 s ] [ CPU TIME: 2405.051821 s ] <<<<< .. - -* Number of generators 1280 - -.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.368624 s ] [ CPU TIME: 2405.077071 s ] <<<<< .. - -* Number of selectors 1280 -* Number of comb teeth 49 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -217.0365937260043 - -.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.379933 s ] [ CPU TIME: 2405.874333 s ] <<<<< .. - -* Number of generators 1280 - -.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.380309 s ] [ CPU TIME: 2405.901339 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) 0.2087280750274658E-01 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.5246484418 0.861E-03 2.6683323836 0.0992545995 3.0826 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.119698 s ] [ CPU TIME: 2659.076735 s ] <<<<< .. - -* Number of generators 1280 - -.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.120090 s ] [ CPU TIME: 2659.102350 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 0.3407124046835330 - -Summary at N_det = 1280 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.03659373 -# PT2 -0.48834784 0.00049226 -# rPT2 -0.44422715 0.00044779 -# -# E+PT2 -217.52494157 0.00049226 -# E+rPT2 -217.48082088 0.00044779 -# ============ ============================= - - N_det = 1280 - N_states = 1 - - * State 1 - < S^2 > = 2.572802210551308E-002 - E = -217.036593726004 - Variance = 2.66943878747983 - PT norm = 0.315150944597830 - PT2 = -0.488347844882745 - rPT2 = -0.444227151800064 - E+PT2 = -217.524941570887 +/- 4.922604865223794E-004 - E+rPT2 = -217.480820877804 +/- 4.477862985635897E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.16449624096 - Vee = 440.497188771950 - Vecp = 0.000000000000000E+000 - T = 273.353694336985 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.5051 -217.45559605 - -0.5558 -217.45773412 - -0.5951 -217.45819774 - -0.6226 -217.45627168 - -0.6437 -217.45194316 - -0.6577 -217.44903802 - -0.6668 -217.44669824 - =========== =================== - -* Number of unique alpha determinants 669 -* Number of unique beta determinants 668 - -.. >>>>> [ RES MEM : 2.580055 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.174890 s ] [ CPU TIME: 2662.682295 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) 0.5495987832546234E-02 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.0368509761 0.025825 0.164E-01 - 2 -217.0995597372 0.027084 0.111E-02 - 3 -217.1001240917 0.025999 0.415E-04 - 4 -217.1001817117 0.026050 0.307E-06 - 5 -217.1001827585 0.026025 0.524E-08 - 6 -217.1001827763 0.026025 0.107E-09 - 7 -217.1001827766 0.026025 0.184E-11 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.208557 s ] [ CPU TIME: 2665.036287 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.208952 s ] [ CPU TIME: 2665.064733 s ] <<<<< .. - -* Energy of state 1 -217.1001827766200 -* S^2 of state 1 0.2602474475619175E-01 -* Saved determinants 2560 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.313691 s ] [ CPU TIME: 2670.996577 s ] <<<<< .. - -* Number of generators 2560 - -.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.314086 s ] [ CPU TIME: 2671.024728 s ] <<<<< .. - -* Number of selectors 2560 -* Number of comb teeth 59 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -217.1001827766200 - -.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.324387 s ] [ CPU TIME: 2671.751054 s ] <<<<< .. - -* Number of generators 2560 - -.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 44.324789 s ] [ CPU TIME: 2671.779540 s ] <<<<< .. - -* Number of selectors 2560 -* Number of comb teeth 59 -* pt2_n_tasks_max 1 -* Number of tasks 2560 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.3473604917526245E-01 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.5093438405 0.713E-03 2.3726655254 0.0782897265 5.3087 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.458486 s ] [ CPU TIME: 3090.780443 s ] <<<<< .. - -* Number of generators 2560 - -.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.458876 s ] [ CPU TIME: 3090.809010 s ] <<<<< .. - -* Number of selectors 2560 -* Number of comb teeth 59 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.4361005642210461 - -Summary at N_det = 2560 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.10018278 -# PT2 -0.40871830 0.00050056 -# rPT2 -0.37907110 0.00046425 -# -# E+PT2 -217.50890108 0.00050056 -# E+rPT2 -217.47925387 0.00046425 -# ============ ============================= - - N_det = 2560 - N_states = 1 - - * State 1 - < S^2 > = 2.602474475619175E-002 - E = -217.100182776620 - Variance = 2.37045899438632 - PT norm = 0.279660758491744 - PT2 = -0.408718301012026 - rPT2 = -0.379071097469562 - E+PT2 = -217.508901077632 +/- 5.005568191287729E-004 - E+rPT2 = -217.479253874090 +/- 4.642479240669823E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.10380918246 - Vee = 440.350376095312 - Vecp = 0.000000000000000E+000 - T = 273.376230904514 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.4442 -217.47013721 - -0.5051 -217.46388528 - -0.5558 -217.46248327 - -0.5951 -217.46172519 - -0.6226 -217.46006877 - -0.6437 -217.45702301 - -0.6577 -217.45478819 - =========== =================== - -* Number of unique alpha determinants 1114 -* Number of unique beta determinants 1116 - -.. >>>>> [ RES MEM : 2.593403 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.567980 s ] [ CPU TIME: 3098.488304 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) 0.1021157577633858E-01 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.1002848564 0.026052 0.165E-01 - 2 -217.1690205839 0.024379 0.918E-03 - 3 -217.1697122677 0.023481 0.705E-04 - 4 -217.1697964473 0.023637 0.598E-06 - 5 -217.1697986270 0.023624 0.124E-07 - 6 -217.1697986736 0.023624 0.256E-09 - 7 -217.1697986746 0.023624 0.528E-11 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.673948 s ] [ CPU TIME: 3105.992540 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.674672 s ] [ CPU TIME: 3106.044811 s ] <<<<< .. - -* Energy of state 1 -217.1697986746401 -* S^2 of state 1 0.2362397967822248E-01 -* Saved determinants 5120 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.829766 s ] [ CPU TIME: 3114.118137 s ] <<<<< .. - -* Number of generators 5120 - -.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.830167 s ] [ CPU TIME: 3114.147621 s ] <<<<< .. - -* Number of selectors 5120 -* Number of comb teeth 70 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -217.1697986746401 - -.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.840157 s ] [ CPU TIME: 3114.862282 s ] <<<<< .. - -* Number of generators 5120 - -.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 50.840569 s ] [ CPU TIME: 3114.891826 s ] <<<<< .. - -* Number of selectors 5120 -* Number of comb teeth 70 -* pt2_n_tasks_max 1 -* Number of tasks 5120 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.6246226429939270E-01 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4981983562 0.183E-02 2.0460739149 0.0584522819 9.4979 - 14 -217.4978015874 0.296E-03 2.0408305948 0.0584324984 10.5142 - 16 -217.4979036229 0.258E-03 2.0416257552 0.0584478515 11.6175 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.555444 s ] [ CPU TIME: 3945.613494 s ] <<<<< .. - -* Number of generators 5120 - -.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.555845 s ] [ CPU TIME: 3945.642743 s ] <<<<< .. - -* Number of selectors 5120 -* Number of comb teeth 70 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.5392334478055403 - -Summary at N_det = 5120 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.16979867 -# PT2 -0.32810495 0.00025825 -# rPT2 -0.30998688 0.00024399 -# -# E+PT2 -217.49790362 0.00025825 -# E+rPT2 -217.47978556 0.00024399 -# ============ ============================= - - N_det = 5120 - N_states = 1 - - * State 1 - < S^2 > = 2.362397967822248E-002 - E = -217.169798674640 - Variance = 2.04162575521432 - PT norm = 0.241759904722360 - PT2 = -0.328104948241735 - rPT2 = -0.309986881041926 - E+PT2 = -217.497903622882 +/- 2.582535779184398E-004 - E+rPT2 = -217.479785555682 +/- 2.439927272229785E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1316.04034195150 - Vee = 440.194263618390 - Vecp = 0.000000000000000E+000 - T = 273.399260252447 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.3791 -217.48217126 - -0.4442 -217.47709839 - -0.5051 -217.47173124 - -0.5558 -217.46914107 - -0.5951 -217.46756783 - -0.6226 -217.46582531 - -0.6437 -217.46334642 - =========== =================== - -* Number of unique alpha determinants 1911 -* Number of unique beta determinants 1911 - -.. >>>>> [ RES MEM : 2.645031 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.625200 s ] [ CPU TIME: 3950.503116 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) 0.1935029029846191E-01 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.1698676032 0.023611 0.151E-01 - 2 -217.2385143460 0.019557 0.823E-03 - 3 -217.2393482469 0.018867 0.948E-04 - 4 -217.2394595743 0.019009 0.982E-06 - 5 -217.2394637018 0.019002 0.280E-07 - 6 -217.2394638273 0.019003 0.102E-08 - 7 -217.2394638318 0.019004 0.298E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 2.656769 GB ] [ VIRT MEM : 8.627277 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.744855 s ] [ CPU TIME: 3958.980497 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.654320 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.745630 s ] [ CPU TIME: 3959.036541 s ] <<<<< .. - -* Energy of state 1 -217.2394638318284 -* S^2 of state 1 0.1900408614610778E-01 -* Saved determinants 10240 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.998681 s ] [ CPU TIME: 3971.082080 s ] <<<<< .. - -* Number of generators 10240 - -.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 62.999095 s ] [ CPU TIME: 3971.112181 s ] <<<<< .. - -* Number of selectors 10240 -* Number of comb teeth 80 -* pt2_n_tasks_max 2 -* PT2 Energy denominator -217.2394638318284 - -.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 63.010603 s ] [ CPU TIME: 3971.936741 s ] <<<<< .. - -* Number of generators 10240 - -.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 63.011012 s ] [ CPU TIME: 3971.966444 s ] <<<<< .. - -* Number of selectors 10240 -* Number of comb teeth 80 -* pt2_n_tasks_max 2 -* Number of tasks 10606 -* Number of fragmented tasks 366 -* Number of threads for PT2 72 -* Memory (Gb) 0.1179511129856110 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4907784413 0.107E-02 1.6861911162 0.0414129436 8.9093 - 8 -217.4901471063 0.399E-03 1.6848373034 0.0412712949 9.9959 - 10 -217.4898613280 0.355E-03 1.6833646135 0.0412208687 11.2780 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.466627 s ] [ CPU TIME: 4786.213660 s ] <<<<< .. - -* Number of generators 10240 - -.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.467040 s ] [ CPU TIME: 4786.243519 s ] <<<<< .. - -* Number of selectors 10240 -* Number of comb teeth 80 -* pt2_n_tasks_max 2 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.6426481842203388 - -Summary at N_det = 10240 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.23946383 -# PT2 -0.25037379 0.00032152 -# rPT2 -0.24046411 0.00030879 -# -# E+PT2 -217.48983763 0.00032152 -# E+rPT2 -217.47992794 0.00030879 -# ============ ============================= - - N_det = 10240 - N_states = 1 - - * State 1 - < S^2 > = 1.900408614610778E-002 - E = -217.239463831828 - Variance = 1.68369412218151 - PT norm = 0.203004063087201 - PT2 = -0.250373794354349 - rPT2 = -0.240464112082739 - E+PT2 = -217.489837626183 +/- 3.215172406263218E-004 - E+rPT2 = -217.479927943911 +/- 3.087917327205612E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.99038140419 - Vee = 440.048389555714 - Vecp = 0.000000000000000E+000 - T = 273.425508610625 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.3100 -217.48042043 - -0.3791 -217.48116168 - -0.4442 -217.47889762 - -0.5051 -217.47543519 - -0.5558 -217.47320279 - -0.5951 -217.47166115 - -0.6226 -217.47011863 - =========== =================== - -* Number of unique alpha determinants 3459 -* Number of unique beta determinants 3459 - -.. >>>>> [ RES MEM : 2.768166 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.565067 s ] [ CPU TIME: 4793.147315 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) 0.3750364482402802E-01 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.2394747397 0.019010 0.126E-01 - 2 -217.3024070804 0.013263 0.550E-03 - 3 -217.3032763913 0.012786 0.111E-03 - 4 -217.3033902599 0.012905 0.176E-05 - 5 -217.3033970339 0.012888 0.650E-07 - 6 -217.3033973377 0.012888 0.428E-08 - 7 -217.3033973581 0.012888 0.238E-09 - 8 -217.3033973592 0.012888 0.125E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 2.790260 GB ] [ VIRT MEM : 8.743809 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.932455 s ] [ CPU TIME: 4819.339041 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.782143 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.933991 s ] [ CPU TIME: 4819.450784 s ] <<<<< .. - -* Energy of state 1 -217.3033973592303 -* S^2 of state 1 0.1288806185039184E-01 -* Saved determinants 20480 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.298867 s ] [ CPU TIME: 4836.258139 s ] <<<<< .. - -* Number of generators 20480 - -.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.299303 s ] [ CPU TIME: 4836.289812 s ] <<<<< .. - -* Number of selectors 20480 -* Number of comb teeth 88 -* pt2_n_tasks_max 3 -* PT2 Energy denominator -217.3033973592303 - -.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.312258 s ] [ CPU TIME: 4837.218879 s ] <<<<< .. - -* Number of generators 20480 - -.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.312700 s ] [ CPU TIME: 4837.250755 s ] <<<<< .. - -* Number of selectors 20480 -* Number of comb teeth 88 -* pt2_n_tasks_max 3 -* Number of tasks 21388 -* Number of fragmented tasks 454 -* Number of threads for PT2 72 -* Memory (Gb) 0.2288916766643524 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4871700133 0.971E-03 1.3417869447 0.0277462884 11.8264 - 8 -217.4874949254 0.498E-03 1.3448758441 0.0277697037 13.9427 - 9 -217.4873823294 0.453E-03 1.3435953858 0.0277604966 15.3582 - 11 -217.4872643118 0.392E-03 1.3416356324 0.0277584896 16.4523 - 12 -217.4873281256 0.363E-03 1.3421625175 0.0277663592 17.7695 - 14 -217.4870421202 0.364E-03 1.3395222753 0.0277366572 20.0825 - 15 -217.4871406348 0.353E-03 1.3405668525 0.0277465074 21.2980 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 97.480821 s ] [ CPU TIME: 6418.357402 s ] <<<<< .. - -* Number of generators 20480 - -.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 97.481279 s ] [ CPU TIME: 6418.390631 s ] <<<<< .. - -* Number of selectors 20480 -* Number of comb teeth 88 -* pt2_n_tasks_max 3 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.7352616156488362 - -Summary at N_det = 20480 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.30339736 -# PT2 -0.18368295 0.00033578 -# rPT2 -0.17872492 0.00032671 -# -# E+PT2 -217.48708031 0.00033578 -# E+rPT2 -217.48212228 0.00032671 -# ============ ============================= - - N_det = 20480 - N_states = 1 - - * State 1 - < S^2 > = 1.288806185039184E-002 - E = -217.303397359230 - Variance = 1.33993935376531 - PT norm = 0.166556579684768 - PT2 = -0.183682946286185 - rPT2 = -0.178724921399275 - E+PT2 = -217.487080305516 +/- 3.357783835583740E-004 - E+rPT2 = -217.482122280630 +/- 3.267149532518110E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.91555282411 - Vee = 439.896276882377 - Vecp = 0.000000000000000E+000 - T = 273.438859176482 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.2405 -217.48847453 - -0.3100 -217.48485878 - -0.3791 -217.48383408 - -0.4442 -217.48187652 - -0.5051 -217.47916670 - -0.5558 -217.47717821 - -0.5951 -217.47570872 - =========== =================== - -* Number of unique alpha determinants 6409 -* Number of unique beta determinants 6409 - -.. >>>>> [ RES MEM : 2.978916 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 97.666045 s ] [ CPU TIME: 6431.543574 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) 0.7337904721498489E-01 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.3033980181 0.012888 0.914E-02 - 2 -217.3518891737 0.006922 0.375E-03 - 3 -217.3527996435 0.006595 0.102E-03 - 4 -217.3529001097 0.006636 0.331E-05 - 5 -217.3529109298 0.006625 0.138E-06 - 6 -217.3529116272 0.006624 0.100E-07 - 7 -217.3529116815 0.006625 0.842E-09 - 8 -217.3529116861 0.006625 0.729E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 3.016251 GB ] [ VIRT MEM : 8.945694 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 98.733830 s ] [ CPU TIME: 6508.219231 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 2.999958 GB ] [ VIRT MEM : 8.917854 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 98.736427 s ] [ CPU TIME: 6508.405771 s ] <<<<< .. - -* Energy of state 1 -217.3529116860769 -* S^2 of state 1 0.6624631589821456E-02 -* Saved determinants 40960 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 99.314676 s ] [ CPU TIME: 6534.020616 s ] <<<<< .. - -* Number of generators 40960 - -.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 99.315158 s ] [ CPU TIME: 6534.055774 s ] <<<<< .. - -* Number of selectors 40960 -* Number of comb teeth 93 -* pt2_n_tasks_max 5 -* PT2 Energy denominator -217.3529116860769 - -.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 99.332829 s ] [ CPU TIME: 6535.323831 s ] <<<<< .. - -* Number of generators 40960 - -.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 99.333273 s ] [ CPU TIME: 6535.357004 s ] <<<<< .. - -* Number of selectors 40960 -* Number of comb teeth 93 -* pt2_n_tasks_max 5 -* Number of tasks 50359 -* Number of fragmented tasks 7851 -* Number of threads for PT2 72 -* Memory (Gb) 0.4507724761962891 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4855002706 0.115E-02 1.0547397503 0.0182021339 14.4332 - 6 -217.4862536937 0.735E-03 1.0616378625 0.0182793514 15.8651 - 7 -217.4865751310 0.701E-03 1.0644898028 0.0183135151 17.6591 - 8 -217.4864369380 0.685E-03 1.0634801304 0.0182923426 19.7690 - 9 -217.4865643578 0.616E-03 1.0634493284 0.0183270543 21.4511 - 10 -217.4866679523 0.630E-03 1.0640918515 0.0183456897 22.9902 - 12 -217.4868757045 0.563E-03 1.0667059745 0.0183579063 25.3141 - 13 -217.4866101804 0.583E-03 1.0637728803 0.0183349541 26.5396 - 14 -217.4867468043 0.495E-03 1.0649511832 0.0183521927 28.4021 - 17 -217.4867461031 0.405E-03 1.0645339024 0.0183567058 30.6403 - 19 -217.4865093429 0.400E-03 1.0627037463 0.0183255150 33.1517 - 20 -217.4864977568 0.379E-03 1.0628421943 0.0183195785 34.9943 - 22 -217.4862473975 0.397E-03 1.0609697353 0.0182863060 37.0042 - 23 -217.4862787286 0.381E-03 1.0616025249 0.0182846620 38.2773 - 25 -217.4861878777 0.383E-03 1.0603086694 0.0182792528 39.8310 - 27 -217.4863214571 0.381E-03 1.0614858775 0.0182960667 42.9442 - 28 -217.4863323499 0.368E-03 1.0614439830 0.0183000069 44.2781 - 29 -217.4863214934 0.356E-03 1.0615004856 0.0182963464 45.6132 - 30 -217.4863128283 0.343E-03 1.0611383590 0.0182986613 47.0801 - 31 -217.4862672720 0.335E-03 1.0606746772 0.0182944131 48.2543 - 32 -217.4863619173 0.298E-03 1.0615093927 0.0183046051 49.9481 - 34 -217.4862523965 0.297E-03 1.0606041491 0.0182907022 52.5232 - 36 -217.4863804739 0.287E-03 1.0614850402 0.0183107397 54.0341 - 37 -217.4864018139 0.280E-03 1.0618169994 0.0183109354 55.4521 - 39 -217.4864355162 0.276E-03 1.0622392249 0.0183130517 57.2162 - 41 -217.4863820739 0.265E-03 1.0617071020 0.0183077235 59.0018 - 42 -217.4864211666 0.249E-03 1.0618803720 0.0183144077 60.7345 - 43 -217.4864214621 0.243E-03 1.0619014429 0.0183139909 61.8225 - 45 -217.4864148710 0.223E-03 1.0619382118 0.0183120153 63.2657 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 163.424331 s ] [ CPU TIME: 11108.488223 s ] <<<<< .. - -* Number of generators 40960 - -.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 163.424817 s ] [ CPU TIME: 11108.523559 s ] <<<<< .. - -* Number of selectors 40960 -* Number of comb teeth 93 -* pt2_n_tasks_max 5 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8063683067920803 - -Summary at N_det = 40960 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.35291169 -# PT2 -0.13348350 0.00021922 -# rPT2 -0.13108342 0.00021528 -# -# E+PT2 -217.48639518 0.00021922 -# E+rPT2 -217.48399511 0.00021528 -# ============ ============================= - - N_det = 40960 - N_states = 1 - - * State 1 - < S^2 > = 6.624631589821456E-003 - E = -217.352911686077 - Variance = 1.06177594220362 - PT norm = 0.135312706242682 - PT2 = -0.133483498554405 - rPT2 = -0.131083422890944 - E+PT2 = -217.486395184631 +/- 2.192166449512913E-004 - E+rPT2 = -217.483995108968 +/- 2.152750601091866E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.78934807140 - Vee = 439.735508525402 - Vecp = 0.000000000000000E+000 - T = 273.423908453905 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.1787 -217.48914811 - -0.2405 -217.48882095 - -0.3100 -217.48664473 - -0.3791 -217.48555457 - -0.4442 -217.48394396 - -0.5051 -217.48178885 - -0.5558 -217.48008870 - =========== =================== - -* Number of unique alpha determinants 12018 -* Number of unique beta determinants 12019 - -.. >>>>> [ RES MEM : 3.319530 GB ] [ VIRT MEM : 9.174744 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 163.921613 s ] [ CPU TIME: 11144.149464 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) 0.1442731469869614 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.3529138035 0.006624 0.526E-02 - 2 -217.3831997738 0.003103 0.220E-03 - 3 -217.3840728115 0.002981 0.470E-04 - 4 -217.3841645650 0.002990 0.612E-05 - 5 -217.3841783523 0.002986 0.290E-06 - 6 -217.3841798292 0.002987 0.312E-07 - 7 -217.3841800007 0.002987 0.484E-08 - 8 -217.3841800252 0.002988 0.639E-09 - 9 -217.3841800286 0.002988 0.757E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 3.408459 GB ] [ VIRT MEM : 9.276997 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 167.885101 s ] [ CPU TIME: 11428.785032 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 3.371864 GB ] [ VIRT MEM : 9.221325 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 167.890236 s ] [ CPU TIME: 11429.154284 s ] <<<<< .. - -* Energy of state 1 -217.3841800286133 -* S^2 of state 1 0.2987624983994632E-02 -* Saved determinants 81920 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 168.905846 s ] [ CPU TIME: 11472.162051 s ] <<<<< .. - -* Number of generators 81918 - -.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 168.906449 s ] [ CPU TIME: 11472.204981 s ] <<<<< .. - -* Number of selectors 81918 -* Number of comb teeth 96 -* pt2_n_tasks_max 9 -* PT2 Energy denominator -217.3841800286133 - -.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 168.938119 s ] [ CPU TIME: 11474.479320 s ] <<<<< .. - -* Number of generators 81918 - -.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 168.938700 s ] [ CPU TIME: 11474.521295 s ] <<<<< .. - -* Number of selectors 81918 -* Number of comb teeth 96 -* pt2_n_tasks_max 9 -* Number of tasks 104330 -* Number of fragmented tasks 9514 -* Number of threads for PT2 72 -* Memory (Gb) 0.8945338124781848 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4875115699 0.616E-03 0.8733938030 0.0131404454 19.3853 - 4 -217.4877309909 0.478E-03 0.8769640060 0.0131440921 22.5934 - 5 -217.4872443393 0.597E-03 0.8695218582 0.0131393899 24.7401 - 6 -217.4869197152 0.590E-03 0.8667723282 0.0130987333 28.8222 - 7 -217.4863718743 0.756E-03 0.8618738230 0.0130314441 30.9464 - 8 -217.4866286771 0.662E-03 0.8636990850 0.0130712785 33.8742 - 9 -217.4864691759 0.604E-03 0.8626607029 0.0130473476 36.5994 - 10 -217.4864774055 0.515E-03 0.8626190110 0.0130495275 38.1614 - 11 -217.4862144591 0.537E-03 0.8601829967 0.0130187735 39.3632 - 12 -217.4863216398 0.501E-03 0.8610054027 0.0130341377 43.1373 - 14 -217.4864579322 0.465E-03 0.8635093781 0.0130323363 46.9394 - 15 -217.4863763293 0.441E-03 0.8625750198 0.0130248436 48.3982 - 17 -217.4863775691 0.395E-03 0.8632747532 0.0130168322 51.9531 - 18 -217.4862604488 0.408E-03 0.8622085007 0.0130036376 54.0773 - 20 -217.4862608963 0.375E-03 0.8623071110 0.0130011016 58.7664 - 23 -217.4861370705 0.334E-03 0.8612446127 0.0129874598 62.9961 - 24 -217.4859807068 0.357E-03 0.8596312590 0.0129716104 64.2922 - 25 -217.4859424503 0.344E-03 0.8593168195 0.0129681442 65.4972 - 27 -217.4860743741 0.308E-03 0.8606819820 0.0129811730 68.8612 - 28 -217.4860228613 0.301E-03 0.8602046114 0.0129749671 71.3501 - 29 -217.4860318219 0.290E-03 0.8602851308 0.0129761808 75.7880 - 31 -217.4861097178 0.280E-03 0.8612541644 0.0129802099 78.0201 - 32 -217.4861091782 0.271E-03 0.8612706857 0.0129797590 79.9752 - 33 -217.4860790212 0.264E-03 0.8609522297 0.0129765898 83.2563 - 34 -217.4861562897 0.249E-03 0.8617610684 0.0129827416 84.3351 - 35 -217.4861741304 0.242E-03 0.8623672376 0.0129793452 85.6782 - 37 -217.4861879022 0.229E-03 0.8622242865 0.0129848568 88.7552 - 38 -217.4862096493 0.223E-03 0.8624232699 0.0129879319 90.0852 - 39 -217.4862466221 0.221E-03 0.8628578621 0.0129914763 91.5602 - 41 -217.4862667008 0.205E-03 0.8633912414 0.0129897327 95.1076 - 43 -217.4862486376 0.195E-03 0.8634129954 0.0129859789 98.2391 - 44 -217.4862589916 0.191E-03 0.8634853420 0.0129875946 101.3488 - 47 -217.4862480290 0.177E-03 0.8639210590 0.0129788839 104.8169 - 49 -217.4862969286 0.173E-03 0.8647481150 0.0129796492 106.4477 - 50 -217.4863014248 0.170E-03 0.8648137295 0.0129798430 109.0714 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 278.316969 s ] [ CPU TIME: 19296.246646 s ] <<<<< .. - -* Number of generators 81918 - -.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 278.317561 s ] [ CPU TIME: 19296.288973 s ] <<<<< .. - -* Number of selectors 81918 -* Number of comb teeth 96 -* pt2_n_tasks_max 9 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8513020501038526 - -Summary at N_det = 81920 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.38418003 -# PT2 -0.10212140 0.00016996 -# rPT2 -0.10081286 0.00016778 -# -# E+PT2 -217.48630142 0.00016996 -# E+rPT2 -217.48499289 0.00016778 -# ============ ============================= - - N_det = 81920 - N_states = 1 - - * State 1 - < S^2 > = 2.987624983994632E-003 - E = -217.384180028613 - Variance = 0.864813729473852 - PT norm = 0.113929113848310 - PT2 = -0.102121396176642 - rPT2 = -0.100812861069370 - E+PT2 = -217.486301424790 +/- 1.699592309102940E-004 - E+rPT2 = -217.484992889683 +/- 1.677814539822687E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.63728714579 - Vee = 439.590329939620 - Vecp = 0.000000000000000E+000 - T = 273.385757771536 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.1311 -217.48831589 - -0.1787 -217.48877662 - -0.2405 -217.48871986 - -0.3100 -217.48728171 - -0.3791 -217.48637898 - -0.4442 -217.48508061 - -0.5051 -217.48334266 - =========== =================== - -* Number of unique beta determinants 24178 -* Number of unique alpha determinants 24186 - -.. >>>>> [ RES MEM : 4.169834 GB ] [ VIRT MEM : 9.863159 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 280.237040 s ] [ CPU TIME: 19433.587153 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) 0.2888589315116405 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.3841808354 0.002988 0.254E-02 - 2 -217.3993588111 0.001429 0.153E-03 - 3 -217.4001147425 0.001404 0.169E-04 - 4 -217.4002060168 0.001414 0.268E-05 - 5 -217.4002193571 0.001419 0.525E-06 - 6 -217.4002215919 0.001419 0.108E-06 - 7 -217.4002220363 0.001420 0.149E-07 - 8 -217.4002221223 0.001420 0.278E-08 - 9 -217.4002221385 0.001420 0.509E-09 - 10 -217.4002221416 0.001419 0.895E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 4.361687 GB ] [ VIRT MEM : 10.086826 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 297.263755 s ] [ CPU TIME: 20649.162052 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 4.281269 GB ] [ VIRT MEM : 9.975979 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 297.274423 s ] [ CPU TIME: 20649.928114 s ] <<<<< .. - -* Energy of state 1 -217.4002221415519 -* S^2 of state 1 0.1419457323193314E-02 -* Saved determinants 163840 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 299.153646 s ] [ CPU TIME: 20705.935298 s ] <<<<< .. - -* Number of generators 163808 - -.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 299.154423 s ] [ CPU TIME: 20705.991270 s ] <<<<< .. - -* Number of selectors 163808 -* Number of comb teeth 98 -* pt2_n_tasks_max 17 -* PT2 Energy denominator -217.4002221415519 - -.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 299.216812 s ] [ CPU TIME: 20710.471687 s ] <<<<< .. - -* Number of generators 163808 - -.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 299.217582 s ] [ CPU TIME: 20710.527121 s ] <<<<< .. - -* Number of selectors 163808 -* Number of comb teeth 98 -* pt2_n_tasks_max 17 -* Number of tasks 203595 -* Number of fragmented tasks 10827 -* Number of threads for PT2 72 -* Memory (Gb) 1.782055661678314 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4863288694 0.139E-02 0.7638123953 0.0103421510 39.0225 - 5 -217.4865934604 0.644E-03 0.7623123082 0.0104228123 47.2375 - 6 -217.4863627065 0.573E-03 0.7587274603 0.0104119192 53.5316 - 7 -217.4864499679 0.488E-03 0.7584406644 0.0104313889 56.8047 - 8 -217.4863364557 0.448E-03 0.7562628826 0.0104380181 60.9445 - 9 -217.4865333369 0.442E-03 0.7581690657 0.0104587207 65.3080 - 10 -217.4865740012 0.434E-03 0.7592915656 0.0104584864 67.9817 - 11 -217.4869371913 0.541E-03 0.7626993262 0.0104994759 74.6107 - 12 -217.4868916485 0.494E-03 0.7616874273 0.0104990025 81.4181 - 14 -217.4865965265 0.449E-03 0.7588636373 0.0104671045 84.8165 - 15 -217.4865291488 0.423E-03 0.7585849192 0.0104551340 87.5675 - 17 -217.4866547136 0.383E-03 0.7594683646 0.0104695519 90.2475 - 18 -217.4865715112 0.307E-03 0.7584949017 0.0104661367 94.9485 - 19 -217.4865762585 0.290E-03 0.7580055040 0.0104749144 100.5730 - 20 -217.4865146658 0.282E-03 0.7573109509 0.0104702558 103.6131 - 21 -217.4865318737 0.271E-03 0.7576144113 0.0104703290 105.8619 - 24 -217.4863711019 0.253E-03 0.7555406705 0.0104597169 108.2729 - 25 -217.4863224701 0.248E-03 0.7551264069 0.0104530934 113.6185 - 27 -217.4862716871 0.298E-03 0.7539395709 0.0104560406 120.3550 - 28 -217.4863541776 0.299E-03 0.7547354054 0.0104640496 123.1615 - 29 -217.4863676636 0.289E-03 0.7552889227 0.0104609817 129.0105 - 30 -217.4864178363 0.284E-03 0.7553261455 0.0104714121 130.6485 - 31 -217.4863407484 0.291E-03 0.7547374805 0.0104606382 134.7319 - 32 -217.4863776726 0.284E-03 0.7554811496 0.0104599918 140.7725 - 34 -217.4863020775 0.257E-03 0.7542120934 0.0104587792 142.6348 - 35 -217.4862934428 0.249E-03 0.7539822504 0.0104584659 146.3165 - 36 -217.4863135851 0.243E-03 0.7542696803 0.0104594243 151.1255 - 39 -217.4862928817 0.230E-03 0.7540062840 0.0104583461 154.1316 - 40 -217.4863265713 0.223E-03 0.7544477389 0.0104599733 155.7500 - 41 -217.4862984805 0.220E-03 0.7543492631 0.0104543772 160.1525 - 42 -217.4862857022 0.215E-03 0.7542481399 0.0104527142 161.9555 - 43 -217.4862586780 0.211E-03 0.7540303456 0.0104494711 166.6375 - 45 -217.4862050499 0.209E-03 0.7537369822 0.0104399598 169.7065 - 46 -217.4861689233 0.202E-03 0.7533779833 0.0104363944 174.5475 - 47 -217.4861660904 0.198E-03 0.7534111694 0.0104352811 177.6667 - 49 -217.4861899862 0.190E-03 0.7538776908 0.0104353863 182.0375 - 51 -217.4862441762 0.187E-03 0.7545797127 0.0104385063 186.3656 - 54 -217.4862162983 0.175E-03 0.7545911806 0.0104306580 191.0316 - 56 -217.4862468055 0.168E-03 0.7553174753 0.0104293823 197.1224 - 58 -217.4861619816 0.172E-03 0.7544461837 0.0104208773 199.2986 - 61 -217.4862339411 0.163E-03 0.7553482385 0.0104269331 203.1745 - 63 -217.4862635021 0.167E-03 0.7556990214 0.0104283072 204.3139 - 67 -217.4862651252 0.166E-03 0.7557128243 0.0104282736 210.9426 - 69 -217.4862015920 0.165E-03 0.7548690118 0.0104249389 216.1095 - 73 -217.4861340272 0.167E-03 0.7539340059 0.0104206471 222.6809 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 522.475483 s ] [ CPU TIME: 36681.324885 s ] <<<<< .. - -* Number of generators 163808 - -.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 522.476258 s ] [ CPU TIME: 36681.380246 s ] <<<<< .. - -* Number of selectors 163808 -* Number of comb teeth 98 -* pt2_n_tasks_max 17 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8746348886902969 - -Summary at N_det = 163840 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.40022214 -# PT2 -0.08591189 0.00016699 -# rPT2 -0.08502586 0.00016527 -# -# E+PT2 -217.48613403 0.00016699 -# E+rPT2 -217.48524800 0.00016527 -# ============ ============================= - - N_det = 163840 - N_states = 1 - - * State 1 - < S^2 > = 1.419457323193314E-003 - E = -217.400222141552 - Variance = 0.753934005931518 - PT norm = 0.102081570931795 - PT2 = -8.591188569625624E-002 - rPT2 = -8.502586120028212E-002 - E+PT2 = -217.486134027248 +/- 1.669923951965371E-004 - E+rPT2 = -217.485248002752 +/- 1.652701730431481E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.59296447132 - Vee = 439.517403991321 - Vecp = 0.000000000000000E+000 - T = 273.398318932432 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.1008 -217.48662199 - -0.1311 -217.48770021 - -0.1787 -217.48832611 - -0.2405 -217.48844267 - -0.3100 -217.48741406 - -0.3791 -217.48668769 - -0.4442 -217.48562266 - =========== =================== - -* Number of unique beta determinants 49896 -* Number of unique alpha determinants 49233 - -.. >>>>> [ RES MEM : 4.973076 GB ] [ VIRT MEM : 10.433472 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 527.847386 s ] [ CPU TIME: 37066.779814 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) 0.5820954181253910 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4002223508 0.001420 0.999E-03 - 2 -217.4064077519 0.001107 0.944E-04 - 3 -217.4067922364 0.001184 0.139E-04 - 4 -217.4068598158 0.001217 0.395E-05 - 5 -217.4068727773 0.001220 0.873E-06 - 6 -217.4068757183 0.001220 0.182E-06 - 7 -217.4068765907 0.001220 0.520E-07 - 8 -217.4068768720 0.001219 0.151E-07 - 9 -217.4068769677 0.001219 0.542E-08 - 10 -217.4068770001 0.001218 0.161E-08 - 11 -217.4068770098 0.001219 0.468E-09 - 12 -217.4068770125 0.001219 0.116E-09 - 13 -217.4068770131 0.001219 0.261E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 5.364849 GB ] [ VIRT MEM : 10.840221 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 594.378415 s ] [ CPU TIME: 41737.054644 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 5.013340 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 594.431656 s ] [ CPU TIME: 41740.879960 s ] <<<<< .. - -* Energy of state 1 -217.4068770131108 -* S^2 of state 1 0.1218795036778215E-02 -* Saved determinants 327680 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 598.012611 s ] [ CPU TIME: 41816.790201 s ] <<<<< .. - -* Number of generators 327570 - -.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 598.013741 s ] [ CPU TIME: 41816.871742 s ] <<<<< .. - -* Number of selectors 327570 -* Number of comb teeth 100 -* pt2_n_tasks_max 33 -* PT2 Energy denominator -217.4068770131108 - -.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 598.153033 s ] [ CPU TIME: 41826.875018 s ] <<<<< .. - -* Number of generators 327570 - -.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 598.154163 s ] [ CPU TIME: 41826.956614 s ] <<<<< .. - -* Number of selectors 327570 -* Number of comb teeth 100 -* pt2_n_tasks_max 33 -* Number of tasks 388474 -* Number of fragmented tasks 11026 -* Number of threads for PT2 72 -* Memory (Gb) 3.557098812982440 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4847816596 0.485E-03 0.6965845815 0.0092267454 67.7704 - 5 -217.4856775785 0.645E-03 0.7031766698 0.0093484022 99.5164 - 6 -217.4858806685 0.637E-03 0.7058244355 0.0093596599 101.4973 - 8 -217.4859775876 0.608E-03 0.7067128226 0.0093743592 109.0265 - 9 -217.4858733199 0.544E-03 0.7054345813 0.0093681901 124.3601 - 11 -217.4858270773 0.521E-03 0.7041197096 0.0093715139 133.2535 - 13 -217.4854930172 0.505E-03 0.7010568296 0.0093320801 148.8200 - 18 -217.4855451945 0.324E-03 0.7008396919 0.0093519261 164.2904 - 19 -217.4855999603 0.310E-03 0.7013655787 0.0093603150 168.8295 - 20 -217.4856545680 0.299E-03 0.7013280804 0.0093729575 173.3266 - 21 -217.4857378107 0.296E-03 0.7021174748 0.0093814097 184.1875 - 24 -217.4860019140 0.332E-03 0.7047649817 0.0094078172 201.3455 - 28 -217.4859565981 0.292E-03 0.7045659752 0.0093975874 219.8196 - 32 -217.4860248246 0.299E-03 0.7050961120 0.0094081230 232.8839 - 33 -217.4860334148 0.290E-03 0.7050572255 0.0094098541 242.5377 - 34 -217.4860529239 0.266E-03 0.7052887260 0.0094112652 247.2677 - 35 -217.4860711541 0.259E-03 0.7055143496 0.0094121875 253.9684 - 40 -217.4861375704 0.223E-03 0.7061599056 0.0094181091 268.0850 - 42 -217.4861582604 0.215E-03 0.7063608575 0.0094187248 277.2601 - 43 -217.4862361830 0.224E-03 0.7071917700 0.0094253166 286.0654 - 48 -217.4862146233 0.217E-03 0.7070912085 0.0094221607 288.1505 - 49 -217.4862452885 0.205E-03 0.7074208271 0.0094246500 304.0485 - 50 -217.4862130004 0.200E-03 0.7071174875 0.0094207094 305.5164 - 52 -217.4862216247 0.194E-03 0.7070624626 0.0094232407 317.0974 - 56 -217.4862170440 0.180E-03 0.7072031036 0.0094197266 323.4754 - 58 -217.4862723101 0.178E-03 0.7077768307 0.0094253840 331.4284 - 62 -217.4863386970 0.176E-03 0.7079528319 0.0094383750 334.7135 - 65 -217.4863228594 0.169E-03 0.7078916957 0.0094352237 340.3494 - 69 -217.4863359774 0.165E-03 0.7082336837 0.0094337288 356.6414 - 74 -217.4863275169 0.156E-03 0.7080650515 0.0094344663 362.7524 - 75 -217.4863125595 0.154E-03 0.7079136631 0.0094328491 370.8939 - 77 -217.4863273756 0.154E-03 0.7080764777 0.0094345827 377.1706 - 81 -217.4863090265 0.148E-03 0.7078399200 0.0094334000 378.2694 - 84 -217.4862703006 0.135E-03 0.7075684397 0.0094281738 394.9261 - 86 -217.4862527680 0.133E-03 0.7075083247 0.0094249855 399.6135 - 90 -217.4862418693 0.128E-03 0.7073459722 0.0094244649 408.4381 - 91 -217.4862437549 0.127E-03 0.7074493722 0.0094235736 411.9858 - 94 -217.4862565194 0.122E-03 0.7076444022 0.0094238518 427.6407 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1026.913804 s ] [ CPU TIME: 72520.148133 s ] <<<<< .. - -* Number of generators 327570 - -.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1026.914952 s ] [ CPU TIME: 72520.229722 s ] <<<<< .. - -* Number of selectors 327570 -* 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 0.8841158936116140 - -Summary at N_det = 327680 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.40687701 -# PT2 -0.07936590 0.00012159 -# rPT2 -0.07862504 0.00012045 -# -# E+PT2 -217.48624292 0.00012159 -# E+rPT2 -217.48550205 0.00012045 -# ============ ============================= - - N_det = 327680 - N_states = 1 - - * State 1 - < S^2 > = 1.218795036778215E-003 - E = -217.406877013111 - Variance = 0.707483022879166 - PT norm = 9.707096260996424E-002 - PT2 = -7.936590446621666E-002 - rPT2 = -7.862503867047191E-002 - E+PT2 = -217.486242917577 +/- 1.215855437782393E-004 - E+rPT2 = -217.485502051781 +/- 1.204505655876907E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55869768048 - Vee = 439.473899256488 - Vecp = 0.000000000000000E+000 - T = 273.400902004861 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0850 -217.48862268 - -0.1008 -217.48715729 - -0.1311 -217.48770177 - -0.1787 -217.48821508 - -0.2405 -217.48834726 - -0.3100 -217.48751017 - -0.3791 -217.48688599 - =========== =================== - -* Number of unique beta determinants 101873 -* Number of unique alpha determinants 100991 - -.. >>>>> [ RES MEM : 5.903786 GB ] [ VIRT MEM : 10.918110 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1041.100508 s ] [ CPU TIME: 73536.653515 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) 1.170213855803013 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4068770179 0.001219 0.371E-03 - 2 -217.4093415039 0.001342 0.329E-04 - 3 -217.4094609050 0.001387 0.613E-05 - 4 -217.4094881177 0.001394 0.189E-05 - 5 -217.4094940812 0.001390 0.405E-06 - 6 -217.4094955155 0.001389 0.748E-07 - 7 -217.4094959118 0.001388 0.210E-07 - 8 -217.4094960344 0.001388 0.602E-08 - 9 -217.4094960725 0.001388 0.217E-08 - 10 -217.4094960858 0.001388 0.669E-09 - 11 -217.4094960902 0.001388 0.226E-09 - 12 -217.4094960916 0.001388 0.708E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 6.179569 GB ] [ VIRT MEM : 11.252083 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1205.269751 s ] [ CPU TIME: 85015.885030 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 5.505894 GB ] [ VIRT MEM : 10.518185 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1205.352625 s ] [ CPU TIME: 85021.073266 s ] <<<<< .. - -* Energy of state 1 -217.4094960916141 -* S^2 of state 1 0.1388007124439417E-02 -* Saved determinants 655360 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1212.448085 s ] [ CPU TIME: 85143.489082 s ] <<<<< .. - -* Number of generators 655085 - -.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1212.449981 s ] [ CPU TIME: 85143.625578 s ] <<<<< .. - -* Number of selectors 655085 -* Number of comb teeth 100 -* pt2_n_tasks_max 66 -* PT2 Energy denominator -217.4094960916141 - -.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1212.792044 s ] [ CPU TIME: 85168.193017 s ] <<<<< .. - -* Number of generators 655085 - -.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1212.793895 s ] [ CPU TIME: 85168.326291 s ] <<<<< .. - -* Number of selectors 655085 -* Number of comb teeth 100 -* pt2_n_tasks_max 66 -* Number of tasks 768399 -* Number of fragmented tasks 11208 -* Number of threads for PT2 72 -* Memory (Gb) 7.107221528701484 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4859177164 0.132E-02 0.6922775226 0.0089236704 140.7990 - 4 -217.4861337542 0.918E-03 0.6913749010 0.0089865458 162.2627 - 5 -217.4863702662 0.748E-03 0.6936772500 0.0090103586 167.1071 - 6 -217.4866914938 0.691E-03 0.6961419620 0.0090538845 184.9966 - 7 -217.4865154643 0.607E-03 0.6930842569 0.0090505516 199.1158 - 8 -217.4864391745 0.553E-03 0.6916810879 0.0090546602 207.3139 - 9 -217.4859689290 0.687E-03 0.6870547190 0.0090028499 226.5069 - 11 -217.4860652785 0.570E-03 0.6875797496 0.0090170119 247.8607 - 13 -217.4858510293 0.513E-03 0.6858741523 0.0089856222 255.0978 - 14 -217.4857830546 0.472E-03 0.6847764175 0.0089859046 258.7367 - 15 -217.4858847008 0.451E-03 0.6856277303 0.0090005312 279.3665 - 17 -217.4858338491 0.437E-03 0.6861771462 0.0089840360 292.2201 - 19 -217.4860779012 0.443E-03 0.6883029654 0.0090095178 297.3643 - 20 -217.4860773766 0.420E-03 0.6880756492 0.0090129986 309.6668 - 21 -217.4861481239 0.392E-03 0.6885488217 0.0090229306 324.5019 - 24 -217.4862736313 0.389E-03 0.6896606784 0.0090367655 334.2467 - 28 -217.4860646533 0.334E-03 0.6876357875 0.0090154613 354.2097 - 29 -217.4860974225 0.324E-03 0.6880068430 0.0090187350 375.3168 - 30 -217.4861723575 0.322E-03 0.6888902661 0.0090250196 381.8978 - 31 -217.4860916548 0.322E-03 0.6883571850 0.0090132551 401.7367 - 32 -217.4861223710 0.313E-03 0.6885744652 0.0090176271 420.5209 - 33 -217.4861612340 0.306E-03 0.6890788639 0.0090211522 437.5147 - 35 -217.4862973556 0.282E-03 0.6909510832 0.0090300850 440.2397 - 36 -217.4862932113 0.275E-03 0.6907117856 0.0090316311 458.5128 - 38 -217.4862699446 0.253E-03 0.6902572935 0.0090324846 464.4747 - 42 -217.4862463125 0.228E-03 0.6901084407 0.0090281412 469.6437 - 43 -217.4862246703 0.224E-03 0.6899621997 0.0090248331 535.0228 - 50 -217.4861367708 0.202E-03 0.6887335630 0.0090179725 537.3948 - 54 -217.4862171579 0.189E-03 0.6896104929 0.0090263684 552.4177 - 60 -217.4862589347 0.171E-03 0.6901410649 0.0090289392 579.2103 - 63 -217.4862238983 0.163E-03 0.6895988413 0.0090279416 587.6797 - 69 -217.4862190299 0.150E-03 0.6895186705 0.0090276157 614.2747 - 70 -217.4862400649 0.150E-03 0.6897053438 0.0090303086 616.9599 - 75 -217.4862795538 0.138E-03 0.6899542847 0.0090358701 631.4466 - 81 -217.4863519669 0.136E-03 0.6906823235 0.0090428269 669.4591 - 84 -217.4863707155 0.132E-03 0.6907965627 0.0090460909 721.1662 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1936.259751 s ] [ CPU TIME: 136951.040416 s ] <<<<< .. - -* Number of generators 655085 - -.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1936.261572 s ] [ CPU TIME: 136951.171348 s ] <<<<< .. - -* Number of selectors 655085 -* Number of comb teeth 100 -* pt2_n_tasks_max 66 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8877811337808567 - -Summary at N_det = 655360 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.40949609 -# PT2 -0.07684363 0.00012681 -# rPT2 -0.07615497 0.00012567 -# -# E+PT2 -217.48633972 0.00012681 -# E+rPT2 -217.48565106 0.00012567 -# ============ ============================= - - N_det = 655360 - N_states = 1 - - * State 1 - < S^2 > = 1.388007124439417E-003 - E = -217.409496091614 - Variance = 0.690428376912485 - PT norm = 9.509395510527678E-002 - PT2 = -7.684362710196269E-002 - rPT2 = -7.615496836209880E-002 - E+PT2 = -217.486339718716 +/- 1.268094305280070E-004 - E+rPT2 = -217.485651059976 +/- 1.256729872610280E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55487434197 - Vee = 439.463546568000 - Vecp = 0.000000000000000E+000 - T = 273.404812276337 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0786 -217.49024515 - -0.0850 -217.48900709 - -0.1008 -217.48749127 - -0.1311 -217.48778495 - -0.1787 -217.48820548 - -0.2405 -217.48832535 - -0.3100 -217.48759117 - =========== =================== - -* Number of unique beta determinants 199920 -* Number of unique alpha determinants 198445 - -.. >>>>> [ RES MEM : 6.363293 GB ] [ VIRT MEM : 11.088799 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1972.560302 s ] [ CPU TIME: 139526.429482 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 1310720 -* Number of threads for diagonalization 72 -* Memory(Gb) 2.329000536352396 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4094960968 0.001388 0.196E-03 - 2 -217.4108617343 0.001580 0.127E-04 - 3 -217.4109022747 0.001605 0.273E-05 - 4 -217.4109099097 0.001615 0.605E-06 - 5 -217.4109116965 0.001617 0.109E-06 - 6 -217.4109121710 0.001618 0.187E-07 - 7 -217.4109122948 0.001618 0.653E-08 - 8 -217.4109123331 0.001617 0.214E-08 - 9 -217.4109123464 0.001617 0.726E-09 - 10 -217.4109123512 0.001617 0.245E-09 - 11 -217.4109123528 0.001617 0.824E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 6.908947 GB ] [ VIRT MEM : 11.810558 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2357.373030 s ] [ CPU TIME: 166402.965389 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 5.619968 GB ] [ VIRT MEM : 10.344238 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2357.516568 s ] [ CPU TIME: 166408.399450 s ] <<<<< .. - -* Energy of state 1 -217.4109123527663 -* S^2 of state 1 0.1616760546715014E-02 -* Saved determinants 1310720 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2371.633862 s ] [ CPU TIME: 166617.328874 s ] <<<<< .. - -* Number of generators 1309802 - -.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2371.637251 s ] [ CPU TIME: 166617.572395 s ] <<<<< .. - -* Number of selectors 1309802 -* Number of comb teeth 100 -* pt2_n_tasks_max 131 -* PT2 Energy denominator -217.4109123527663 - -.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2372.381077 s ] [ CPU TIME: 166670.274754 s ] <<<<< .. - -* Number of generators 1309802 - -.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2372.384428 s ] [ CPU TIME: 166670.515052 s ] <<<<< .. - -* Number of selectors 1309802 -* Number of comb teeth 100 -* pt2_n_tasks_max 131 -* Number of tasks 1494592 -* Number of fragmented tasks 11279 -* Number of threads for PT2 72 -* Memory (Gb) 14.20742170713842 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4850283654 0.118E-02 0.6690237583 0.0086851750 229.6847 - 4 -217.4864980224 0.179E-02 0.6821271621 0.0088477690 285.9645 - 5 -217.4865185709 0.126E-02 0.6842126377 0.0088273421 301.9237 - 6 -217.4867115148 0.103E-02 0.6859021527 0.0088534492 308.7474 - 7 -217.4867982067 0.871E-03 0.6873914088 0.0088583362 320.3844 - 8 -217.4868180524 0.750E-03 0.6871672994 0.0088669316 370.9944 - 9 -217.4869230505 0.667E-03 0.6874224914 0.0088857194 394.1584 - 10 -217.4868504085 0.609E-03 0.6852906192 0.0088957213 436.3754 - 12 -217.4869020026 0.522E-03 0.6858031133 0.0088996274 478.2362 - 14 -217.4866638290 0.465E-03 0.6831853848 0.0088779412 490.6807 - 15 -217.4868114640 0.457E-03 0.6837642626 0.0089051313 497.8838 - 18 -217.4869175337 0.394E-03 0.6853122419 0.0089073179 560.9295 - 19 -217.4868432177 0.380E-03 0.6845056842 0.0089004235 586.6791 - 23 -217.4867428654 0.328E-03 0.6840465973 0.0088849715 605.5489 - 24 -217.4867786746 0.316E-03 0.6845236210 0.0088876872 632.4964 - 28 -217.4869001925 0.289E-03 0.6856679856 0.0089001288 638.9695 - 29 -217.4868183957 0.291E-03 0.6844919100 0.0088957782 692.2704 - 30 -217.4867509146 0.289E-03 0.6838950296 0.0088873434 711.5955 - 31 -217.4866788891 0.284E-03 0.6831517845 0.0088808204 730.2159 - 32 -217.4865827773 0.291E-03 0.6824536301 0.0088678077 736.7164 - 34 -217.4865836539 0.262E-03 0.6820441512 0.0088730732 761.8514 - 35 -217.4865502183 0.257E-03 0.6817583268 0.0088687262 813.8600 - 36 -217.4865376248 0.248E-03 0.6815659672 0.0088679683 832.1135 - 40 -217.4866537517 0.225E-03 0.6825554379 0.0088821889 850.6676 - 43 -217.4866044245 0.221E-03 0.6823030694 0.0088738122 876.5255 - 44 -217.4866145563 0.216E-03 0.6824475228 0.0088742419 899.0754 - 49 -217.4866036517 0.197E-03 0.6824098238 0.0088731559 950.6715 - 50 -217.4865770338 0.195E-03 0.6822456453 0.0088695802 961.6364 - 52 -217.4866081045 0.181E-03 0.6823644584 0.0088743972 982.8454 - 54 -217.4865910803 0.177E-03 0.6823781394 0.0088708849 984.1605 - 55 -217.4866092358 0.173E-03 0.6825521018 0.0088722199 1001.4494 - 62 -217.4866528836 0.159E-03 0.6832788156 0.0088737989 1022.1375 - 65 -217.4866236345 0.150E-03 0.6828205866 0.0088722120 1027.0135 - 66 -217.4866401786 0.149E-03 0.6830213710 0.0088733704 1032.1719 - 68 -217.4865875619 0.141E-03 0.6824926567 0.0088684008 1069.0896 - 70 -217.4865450846 0.141E-03 0.6820105468 0.0088643980 1081.8475 - 74 -217.4865616642 0.136E-03 0.6821845471 0.0088662311 1088.4761 - 78 -217.4865587934 0.134E-03 0.6822517642 0.0088654450 1167.0010 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3544.311102 s ] [ CPU TIME: 250432.184881 s ] <<<<< .. - -* Number of generators 1309802 - -.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3544.314353 s ] [ CPU TIME: 250432.418857 s ] <<<<< .. - -* Number of selectors 1309802 -* Number of comb teeth 100 -* pt2_n_tasks_max 131 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8895341143350914 - -Summary at N_det = 1310720 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41091235 -# PT2 -0.07565843 0.00012654 -# rPT2 -0.07499349 0.00012542 -# -# E+PT2 -217.48657078 0.00012654 -# E+rPT2 -217.48590584 0.00012542 -# ============ ============================= - - N_det = 1310720 - N_states = 1 - - * State 1 - < S^2 > = 1.616760546715014E-003 - E = -217.410912352766 - Variance = 0.682361595781890 - PT norm = 9.416249479476982E-002 - PT2 = -7.565842527958297E-002 - rPT2 = -7.499348984541153E-002 - E+PT2 = -217.486570778046 +/- 1.265359585809832E-004 - E+rPT2 = -217.485905842612 +/- 1.254238783037844E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55499658436 - Vee = 439.459430685939 - Vecp = 0.000000000000000E+000 - T = 273.407634139639 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0762 -217.50235646 - -0.0786 -217.49359233 - -0.0850 -217.49012714 - -0.1008 -217.48800311 - -0.1311 -217.48799967 - -0.1787 -217.48830269 - -0.2405 -217.48838586 - =========== =================== - -* Number of unique beta determinants 377212 -* Number of unique alpha determinants 383370 - -.. >>>>> [ RES MEM : 6.746414 GB ] [ VIRT MEM : 11.826332 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3635.390476 s ] [ CPU TIME: 256840.772481 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 2621440 -* Number of threads for diagonalization 72 -* Memory(Gb) 4.609221559017897 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4109123529 0.001617 0.121E-03 - 2 -217.4117815044 0.001792 0.572E-05 - 3 -217.4118033784 0.001803 0.128E-05 - 4 -217.4118063738 0.001806 0.219E-06 - 5 -217.4118069039 0.001805 0.260E-07 - 6 -217.4118070369 0.001805 0.447E-08 - 7 -217.4118070695 0.001805 0.155E-08 - 8 -217.4118070797 0.001805 0.522E-09 - 9 -217.4118070831 0.001805 0.173E-09 - 10 -217.4118070843 0.001805 0.579E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 8.817551 GB ] [ VIRT MEM : 14.357670 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4505.174272 s ] [ CPU TIME: 317542.595897 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 6.356827 GB ] [ VIRT MEM : 11.426506 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4505.473665 s ] [ CPU TIME: 317549.061991 s ] <<<<< .. - -* Energy of state 1 -217.4118070843276 -* S^2 of state 1 0.1804746120039732E-02 -* Saved determinants 2621440 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4533.789707 s ] [ CPU TIME: 317913.443015 s ] <<<<< .. - -* Number of generators 2617724 - -.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4533.795853 s ] [ CPU TIME: 317913.884822 s ] <<<<< .. - -* Number of selectors 2617724 -* Number of comb teeth 100 -* pt2_n_tasks_max 262 -* PT2 Energy denominator -217.4118070843276 - -.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4535.371600 s ] [ CPU TIME: 318009.950246 s ] <<<<< .. - -* Number of generators 2617724 - -.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4535.377671 s ] [ CPU TIME: 318010.386712 s ] <<<<< .. - -* Number of selectors 2617724 -* Number of comb teeth 100 -* pt2_n_tasks_max 262 -* Number of tasks 2934773 -* Number of fragmented tasks 11313 -* Number of threads for PT2 72 -* Memory (Gb) 28.40781789079308 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4860623859 0.124E-02 0.6736238937 0.0086545867 330.9220 - 4 -217.4863600250 0.896E-03 0.6758262343 0.0086931809 415.4098 - 5 -217.4859715949 0.584E-03 0.6725041754 0.0086492761 506.2391 - 6 -217.4858093010 0.500E-03 0.6716879759 0.0086310747 516.7077 - 7 -217.4860553054 0.492E-03 0.6732052451 0.0086757342 584.0428 - 8 -217.4859126767 0.443E-03 0.6717894733 0.0086589736 653.7738 - 9 -217.4859408108 0.390E-03 0.6723341712 0.0086573862 729.6559 - 10 -217.4860006542 0.362E-03 0.6727505323 0.0086617248 747.0738 - 11 -217.4861230609 0.350E-03 0.6732493683 0.0086854561 777.3596 - 12 -217.4861713654 0.322E-03 0.6741135131 0.0086844630 801.4910 - 14 -217.4862046183 0.263E-03 0.6737291755 0.0086933149 854.2453 - 15 -217.4861527889 0.250E-03 0.6724369215 0.0086986861 898.0454 - 17 -217.4862449405 0.247E-03 0.6737598138 0.0087023011 900.0990 - 18 -217.4862170111 0.234E-03 0.6736688339 0.0086967195 926.7238 - 19 -217.4860382661 0.241E-03 0.6721092245 0.0086723813 959.3288 - 20 -217.4860521681 0.229E-03 0.6721396733 0.0086734567 1060.6619 - 24 -217.4861949396 0.243E-03 0.6738053819 0.0086837987 1121.8710 - 26 -217.4861000553 0.237E-03 0.6724128237 0.0086790971 1135.4329 - 27 -217.4860745718 0.229E-03 0.6721580096 0.0086769340 1165.6724 - 28 -217.4860446210 0.213E-03 0.6717372864 0.0086759850 1187.0004 - 29 -217.4861122882 0.217E-03 0.6723239140 0.0086834240 1321.5398 - 31 -217.4861968108 0.219E-03 0.6730810693 0.0086939859 1338.6638 - 32 -217.4861521348 0.221E-03 0.6726228474 0.0086894785 1347.7558 - 34 -217.4860860417 0.201E-03 0.6720873883 0.0086804820 1428.4854 - 35 -217.4860994186 0.196E-03 0.6724390514 0.0086788815 1466.2508 - 39 -217.4861876935 0.183E-03 0.6734787508 0.0086877966 1525.6009 - 41 -217.4862873809 0.189E-03 0.6744680785 0.0086971987 1539.9788 - 42 -217.4862358193 0.187E-03 0.6739833277 0.0086910383 1573.6829 - 43 -217.4862322875 0.183E-03 0.6739090956 0.0086904913 1618.9563 - 44 -217.4862456814 0.179E-03 0.6740725810 0.0086917824 1634.6648 - 45 -217.4862938870 0.180E-03 0.6744168684 0.0086981903 1649.0056 - 47 -217.4863069977 0.170E-03 0.6744399294 0.0087012202 1665.5728 - 48 -217.4864014099 0.178E-03 0.6753768152 0.0087106836 1702.1698 - 50 -217.4864616853 0.173E-03 0.6760546443 0.0087158181 1749.0098 - 51 -217.4864223876 0.174E-03 0.6756039776 0.0087120598 1757.4929 - 53 -217.4863835624 0.180E-03 0.6751105007 0.0087095216 1770.0562 - 54 -217.4863719274 0.177E-03 0.6748774763 0.0087100837 1780.4198 - 55 -217.4863774104 0.174E-03 0.6748853568 0.0087110741 1792.0423 - 56 -217.4864431549 0.184E-03 0.6754072410 0.0087193817 1844.0397 - 59 -217.4864346008 0.181E-03 0.6753357205 0.0087174621 1865.7108 - 61 -217.4863552608 0.179E-03 0.6743840135 0.0087114516 1886.0810 - 65 -217.4863084017 0.173E-03 0.6736184670 0.0087102989 1913.3878 - 67 -217.4863211104 0.168E-03 0.6737282109 0.0087118715 1957.2359 - 69 -217.4863574732 0.166E-03 0.6740905531 0.0087156418 1964.9378 - 72 -217.4863497631 0.163E-03 0.6740816162 0.0087142441 1987.0409 - 74 -217.4863185969 0.160E-03 0.6735376736 0.0087133604 2079.7639 - 80 -217.4862631756 0.155E-03 0.6728396289 0.0087089125 2098.3818 - 81 -217.4862693963 0.153E-03 0.6729032251 0.0087094658 2157.7456 - 89 -217.4862806536 0.139E-03 0.6729818438 0.0087110571 2238.1998 - 90 -217.4862947153 0.138E-03 0.6731411533 0.0087122539 2248.7179 - 96 -217.4863139615 0.131E-03 0.6734133639 0.0087133242 2265.0480 - 98 -217.4863076084 0.129E-03 0.6733301213 0.0087134864 2347.2357 - 109 -217.4862811645 0.119E-03 0.6730589741 0.0087106674 2370.1308 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 6915.216488 s ] [ CPU TIME: 487637.453123 s ] <<<<< .. - -* Number of generators 2617724 - -.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 6915.222739 s ] [ CPU TIME: 487637.896876 s ] <<<<< .. - -* Number of selectors 2617724 -* Number of comb teeth 100 -* pt2_n_tasks_max 262 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8912085435721003 - -Summary at N_det = 2621440 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41180708 -# PT2 -0.07447027 0.00011803 -# rPT2 -0.07382720 0.00011702 -# -# E+PT2 -217.48627736 0.00011803 -# E+rPT2 -217.48563429 0.00011702 -# ============ ============================= - - N_det = 2621440 - N_states = 1 - - * State 1 - < S^2 > = 1.804746120039732E-003 - E = -217.411807084328 - Variance = 0.673009936670725 - PT norm = 9.332965792772470E-002 - PT2 = -7.447027070449154E-002 - rPT2 = -7.382720437421963E-002 - E+PT2 = -217.486277355032 +/- 1.180347633200619E-004 - E+rPT2 = -217.485634288702 +/- 1.170155085036809E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55569479672 - Vee = 439.457234070695 - Vecp = 0.000000000000000E+000 - T = 273.409634235679 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0750 -217.46844462 - -0.0762 -217.48517842 - -0.0786 -217.48929865 - -0.0850 -217.48922502 - -0.1008 -217.48785190 - -0.1311 -217.48792905 - -0.1787 -217.48824199 - =========== =================== - -* Number of unique beta determinants 711036 -* Number of unique alpha determinants 715825 - -.. >>>>> [ RES MEM : 7.810230 GB ] [ VIRT MEM : 13.453259 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 7162.831536 s ] [ CPU TIME: 504938.218526 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 5242880 -* Number of threads for diagonalization 72 -* Memory(Gb) 9.067907728254795 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4118070844 0.001805 0.109E-03 - 2 -217.4126319451 0.002026 0.438E-05 - 3 -217.4126495235 0.002038 0.118E-05 - 4 -217.4126516355 0.002041 0.125E-06 - 5 -217.4126519414 0.002040 0.102E-07 - 6 -217.4126519993 0.002040 0.163E-08 - 7 -217.4126520110 0.002040 0.447E-09 - 8 -217.4126520142 0.002040 0.150E-09 - 9 -217.4126520152 0.002040 0.541E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 12.289948 GB ] [ VIRT MEM : 19.104202 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9373.397215 s ] [ CPU TIME: 658962.529268 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 7.446404 GB ] [ VIRT MEM : 13.086609 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9373.887692 s ] [ CPU TIME: 658969.623498 s ] <<<<< .. - -* Energy of state 1 -217.4126520152124 -* S^2 of state 1 0.2039507051327357E-02 -* Saved determinants 5242880 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9430.583936 s ] [ CPU TIME: 659669.359468 s ] <<<<< .. - -* Number of generators 5232963 - -.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9430.595987 s ] [ CPU TIME: 659670.225267 s ] <<<<< .. - -* Number of selectors 5232963 -* Number of comb teeth 100 -* pt2_n_tasks_max 524 -* PT2 Energy denominator -217.4126520152124 - -.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9434.604989 s ] [ CPU TIME: 659887.065395 s ] <<<<< .. - -* Number of generators 5232963 - -.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9434.616516 s ] [ CPU TIME: 659887.076833 s ] <<<<< .. - -* Number of selectors 5232963 -* Number of comb teeth 100 -* pt2_n_tasks_max 524 -* Number of tasks 5771738 -* Number of fragmented tasks 11337 -* Number of threads for PT2 72 -* Memory (Gb) 41.48061693090946 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4856775310 0.405E-03 0.6611946872 0.0085142372 705.5204 - 4 -217.4857772806 0.293E-03 0.6622081111 0.0085252765 753.3128 - 5 -217.4866052049 0.871E-03 0.6703667507 0.0086110838 908.0114 - 6 -217.4864689718 0.716E-03 0.6688658794 0.0086058450 1090.9263 - 7 -217.4866125342 0.618E-03 0.6700827631 0.0086207822 1262.5064 - 8 -217.4867288707 0.516E-03 0.6713797447 0.0086351966 1354.0543 - 9 -217.4864944327 0.514E-03 0.6681438166 0.0086209523 1491.2090 - 10 -217.4862555735 0.505E-03 0.6663923984 0.0085894551 1564.4900 - 12 -217.4862008138 0.417E-03 0.6660783189 0.0085841306 1713.1413 - 13 -217.4860285086 0.416E-03 0.6642931988 0.0085683900 1719.4223 - 14 -217.4860504682 0.385E-03 0.6644314833 0.0085694160 1842.4683 - 15 -217.4860582443 0.358E-03 0.6640904811 0.0085793291 1904.1703 - 17 -217.4860417938 0.347E-03 0.6638490460 0.0085764186 1964.7559 - 18 -217.4860709239 0.329E-03 0.6642390987 0.0085762203 1998.7113 - 19 -217.4859799729 0.312E-03 0.6633041030 0.0085686823 2147.2003 - 20 -217.4859967477 0.296E-03 0.6636216815 0.0085693575 2231.5013 - 22 -217.4860028855 0.267E-03 0.6639332956 0.0085665267 2345.4039 - 23 -217.4860063420 0.255E-03 0.6639008754 0.0085673322 2379.9238 - 24 -217.4860371875 0.246E-03 0.6643975404 0.0085688732 2441.3086 - 27 -217.4860676536 0.255E-03 0.6651235840 0.0085688302 2594.2763 - 28 -217.4862546490 0.297E-03 0.6667823295 0.0085911913 2723.8123 - 29 -217.4862341915 0.287E-03 0.6665767575 0.0085897439 2827.4974 - 30 -217.4862220924 0.278E-03 0.6663428466 0.0085896416 2863.8553 - 31 -217.4862147889 0.269E-03 0.6664684195 0.0085878052 2934.0037 - 32 -217.4861864184 0.268E-03 0.6660341515 0.0085872824 2990.9323 - 33 -217.4861579750 0.261E-03 0.6659199009 0.0085820396 3079.0925 - 34 -217.4861675250 0.253E-03 0.6658550189 0.0085855532 3151.4334 - 36 -217.4862195275 0.242E-03 0.6661570459 0.0085929662 3169.8693 - 37 -217.4861596347 0.249E-03 0.6654073612 0.0085888739 3186.2243 - 38 -217.4861331714 0.244E-03 0.6650613340 0.0085869340 3212.4165 - 39 -217.4860930742 0.241E-03 0.6644261629 0.0085855246 3248.4970 - 40 -217.4860763586 0.235E-03 0.6641053160 0.0085869807 3301.8774 - 41 -217.4861248360 0.235E-03 0.6645655397 0.0085915361 3402.9393 - 42 -217.4861311403 0.229E-03 0.6646223464 0.0085919605 3527.9563 - 44 -217.4860595730 0.220E-03 0.6636673702 0.0085873471 3601.3994 - 45 -217.4861058173 0.220E-03 0.6641769901 0.0085915581 3644.6195 - 47 -217.4861438918 0.209E-03 0.6647899350 0.0085943767 3748.5672 - 49 -217.4862611548 0.211E-03 0.6657796035 0.0086081979 3809.9283 - 51 -217.4862406379 0.204E-03 0.6657817332 0.0086042819 3929.6593 - 53 -217.4862720661 0.196E-03 0.6658745139 0.0086097659 3937.5384 - 54 -217.4862365236 0.195E-03 0.6654272970 0.0086070677 3967.0443 - 55 -217.4862357420 0.191E-03 0.6655993202 0.0086052155 4032.4263 - 58 -217.4862904540 0.184E-03 0.6661695617 0.0086103928 4125.3663 - 65 -217.4862829321 0.163E-03 0.6661818877 0.0086088803 4222.0033 - 68 -217.4862176470 0.161E-03 0.6654788642 0.0086028811 4273.8367 - 71 -217.4861993419 0.157E-03 0.6654112985 0.0086002005 4343.5940 - 73 -217.4861623375 0.156E-03 0.6649849005 0.0085966248 4358.3001 - 74 -217.4861585914 0.154E-03 0.6649397886 0.0085961727 4432.6034 - 77 -217.4861866244 0.150E-03 0.6650947988 0.0086000816 4514.7557 - 80 -217.4862516794 0.156E-03 0.6658641791 0.0086055772 4566.2514 - 81 -217.4862498156 0.154E-03 0.6658781973 0.0086049054 4587.5502 - 83 -217.4862726171 0.150E-03 0.6661377537 0.0086064754 4598.9447 - 84 -217.4862360863 0.152E-03 0.6657806450 0.0086026984 4631.4786 - 85 -217.4862276486 0.151E-03 0.6657392013 0.0086014088 4750.0378 - 86 -217.4862397729 0.150E-03 0.6658623359 0.0086024317 4758.5906 - 87 -217.4862413128 0.148E-03 0.6658952993 0.0086021269 4767.6223 - 89 -217.4862292528 0.145E-03 0.6658180492 0.0086004906 4825.2593 - 90 -217.4862408330 0.144E-03 0.6659483131 0.0086013921 4843.1782 - 92 -217.4862305245 0.141E-03 0.6657772085 0.0086007530 4869.3436 - 95 -217.4862503148 0.141E-03 0.6659588103 0.0086023769 4906.8930 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14361.596162 s ] [ CPU TIME: 1010345.068481 s ] <<<<< .. - -* Number of generators 5232963 - -.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14361.607423 s ] [ CPU TIME: 1010345.079666 s ] <<<<< .. - -* Number of selectors 5232963 -* Number of comb teeth 100 -* pt2_n_tasks_max 524 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8925054632817997 - -Summary at N_det = 5242880 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41265202 -# PT2 -0.07357001 0.00013233 -# rPT2 -0.07294286 0.00013121 -# -# E+PT2 -217.48622202 0.00013233 -# E+rPT2 -217.48559488 0.00013121 -# ============ ============================= - - N_det = 5242880 - N_states = 1 - - * State 1 - < S^2 > = 2.039507051327357E-003 - E = -217.412652015212 - Variance = 0.665836131859874 - PT norm = 9.272403722811963E-002 - PT2 = -7.357000670722805E-002 - rPT2 = -7.294286242481686E-002 - E+PT2 = -217.486222021920 +/- 1.323345663869094E-004 - E+rPT2 = -217.485594877637 +/- 1.312064862032935E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55721949370 - Vee = 439.455689855642 - Vecp = 0.000000000000000E+000 - T = 273.411858216823 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0738 -217.48234415 - -0.0750 -217.47419105 - -0.0762 -217.48279516 - -0.0786 -217.48725827 - -0.0850 -217.48851152 - -0.1008 -217.48768544 - -0.1311 -217.48784698 - =========== =================== - -* Number of unique beta determinants 1211930 -* Number of unique alpha determinants 1280963 - -.. >>>>> [ RES MEM : 10.138824 GB ] [ VIRT MEM : 16.794006 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15219.185600 s ] [ CPU TIME: 1069620.834795 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 10485557 -* Number of threads for diagonalization 72 -* Memory(Gb) 17.69026887416840 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4126519685 0.002040 0.134E-03 - 2 -217.4136622457 0.002310 0.632E-05 - 3 -217.4136875399 0.002328 0.167E-05 - 4 -217.4136906158 0.002334 0.183E-06 - 5 -217.4136910623 0.002334 0.134E-07 - 6 -217.4136911408 0.002335 0.213E-08 - 7 -217.4136911552 0.002335 0.568E-09 - 8 -217.4136911589 0.002335 0.184E-09 - 9 -217.4136911602 0.002335 0.681E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 20.290791 GB ] [ VIRT MEM : 29.282188 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22844.564167 s ] [ CPU TIME: 1597346.420494 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 10.603458 GB ] [ VIRT MEM : 17.250923 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22845.552299 s ] [ CPU TIME: 1597353.575977 s ] <<<<< .. - -* Energy of state 1 -217.4136911601877 -* S^2 of state 1 0.2334677204241031E-02 -* Saved determinants 10485557 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22962.750654 s ] [ CPU TIME: 1598764.041585 s ] <<<<< .. - -* Number of generators 10457080 - -.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22962.774451 s ] [ CPU TIME: 1598765.750264 s ] <<<<< .. - -* Number of selectors 10457080 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* PT2 Energy denominator -217.4136911601877 - -.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22971.220102 s ] [ CPU TIME: 1599177.916382 s ] <<<<< .. - -* Number of generators 10457080 - -.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 22971.243043 s ] [ CPU TIME: 1599177.939207 s ] <<<<< .. - -* Number of selectors 10457080 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* Number of tasks 11278246 -* Number of fragmented tasks 11366 -* Number of threads for PT2 72 -* Memory (Gb) 42.02543535679579 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4864145321 0.268E-03 0.6612476250 0.0084560284 1462.1928 - 4 -217.4861026778 0.386E-03 0.6556799858 0.0084523167 1672.4739 - 5 -217.4862426713 0.253E-03 0.6579242573 0.0084559646 1929.9951 - 6 -217.4861579439 0.222E-03 0.6563496501 0.0084540661 2301.0349 - 7 -217.4861096342 0.193E-03 0.6558999786 0.0084511927 2536.4516 - 8 -217.4861197670 0.174E-03 0.6557187197 0.0084591016 2926.0610 - 9 -217.4861275175 0.153E-03 0.6561156281 0.0084573673 3215.0089 - 11 -217.4859358887 0.186E-03 0.6536673893 0.0084455541 3341.8709 - 12 -217.4859455229 0.170E-03 0.6537855128 0.0084470037 3470.0159 - 13 -217.4860744906 0.204E-03 0.6553673862 0.0084557063 3613.9366 - 14 -217.4862139689 0.330E-03 0.6568622823 0.0084687776 3927.1988 - 15 -217.4862686846 0.312E-03 0.6571403631 0.0084764708 4143.4739 - 17 -217.4863694927 0.294E-03 0.6580478397 0.0084871855 4165.5960 - 18 -217.4863531213 0.289E-03 0.6584646074 0.0084763649 4333.5748 - 19 -217.4864480125 0.289E-03 0.6594769608 0.0084870701 4559.8919 - 20 -217.4863022640 0.312E-03 0.6586086450 0.0084644743 4903.4019 - 23 -217.4863194260 0.280E-03 0.6587633053 0.0084687350 5044.5913 - 24 -217.4862911574 0.270E-03 0.6588325954 0.0084636097 5176.5329 - 25 -217.4862278042 0.266E-03 0.6582538089 0.0084559710 5205.6369 - 26 -217.4861686705 0.263E-03 0.6575607265 0.0084522894 5267.2952 - 27 -217.4861818199 0.273E-03 0.6577006593 0.0084534573 5517.8168 - 28 -217.4862203731 0.266E-03 0.6584301839 0.0084528296 5791.2049 - 29 -217.4861975573 0.258E-03 0.6579284165 0.0084539391 6001.9479 - 30 -217.4862058075 0.249E-03 0.6582132254 0.0084529261 6246.2131 - 32 -217.4861990106 0.239E-03 0.6580291085 0.0084554004 6440.3579 - 33 -217.4861875435 0.232E-03 0.6578954594 0.0084541790 6586.6719 - 34 -217.4860848600 0.227E-03 0.6569567115 0.0084442832 6786.2929 - 35 -217.4861268038 0.225E-03 0.6573730857 0.0084477926 6888.8998 - 37 -217.4861361314 0.216E-03 0.6571510105 0.0084518624 6962.8159 - 38 -217.4861530329 0.211E-03 0.6574379383 0.0084529368 6977.7738 - 39 -217.4861404379 0.204E-03 0.6568419221 0.0084571272 7110.3639 - 40 -217.4861011189 0.203E-03 0.6561322264 0.0084569485 7150.1110 - 41 -217.4860463295 0.205E-03 0.6553798904 0.0084534214 7442.3907 - 42 -217.4860452590 0.197E-03 0.6555553166 0.0084504790 7543.2075 - 43 -217.4861478364 0.218E-03 0.6565553338 0.0084606616 7716.2983 - 44 -217.4860972716 0.219E-03 0.6559528565 0.0084565757 7766.7393 - 46 -217.4860524147 0.211E-03 0.6553936509 0.0084542017 7866.0840 - 47 -217.4860184789 0.209E-03 0.6549279706 0.0084522477 8041.0689 - 49 -217.4859586027 0.207E-03 0.6544248133 0.0084441185 8208.2986 - 50 -217.4859555738 0.203E-03 0.6544261289 0.0084433804 8233.4720 - 51 -217.4859769730 0.195E-03 0.6546622580 0.0084456407 8325.3029 - 52 -217.4859744285 0.191E-03 0.6545738909 0.0084455918 8345.1319 - 53 -217.4860129373 0.192E-03 0.6550985971 0.0084479135 8366.6856 - 54 -217.4859953560 0.184E-03 0.6550626700 0.0084444112 8439.3730 - 55 -217.4859707023 0.182E-03 0.6547919529 0.0084418310 8476.7161 - 56 -217.4860536390 0.197E-03 0.6557957369 0.0084483362 8577.2197 - 58 -217.4861079123 0.201E-03 0.6563994501 0.0084540815 8675.6329 - 60 -217.4860782601 0.200E-03 0.6560456250 0.0084512221 8717.2401 - 62 -217.4860823948 0.196E-03 0.6560288933 0.0084521135 8850.8841 - 67 -217.4860672150 0.191E-03 0.6554279291 0.0084555080 9027.6461 - 70 -217.4860862532 0.185E-03 0.6558169089 0.0084546512 9151.0639 - 72 -217.4861069176 0.182E-03 0.6560866328 0.0084566599 9163.2837 - 73 -217.4861124231 0.180E-03 0.6561267007 0.0084572040 9199.7116 - 74 -217.4860822975 0.180E-03 0.6557410929 0.0084549308 9359.5557 - 75 -217.4860608673 0.182E-03 0.6554696346 0.0084529139 9532.9311 - 80 -217.4860649175 0.173E-03 0.6554751444 0.0084531737 9659.1599 - 82 -217.4860409888 0.169E-03 0.6553014168 0.0084497452 9781.8555 - 84 -217.4860503622 0.164E-03 0.6553450270 0.0084514386 9844.6189 - 85 -217.4860339835 0.163E-03 0.6551622392 0.0084500440 9862.5435 - 86 -217.4860433836 0.162E-03 0.6552253344 0.0084515092 9890.3818 - 87 -217.4860374413 0.160E-03 0.6551155722 0.0084512485 10009.5203 - 89 -217.4860234253 0.157E-03 0.6550097429 0.0084493482 10049.7521 - 90 -217.4860190988 0.155E-03 0.6549534905 0.0084490333 10057.6989 - 92 -217.4860427018 0.152E-03 0.6552017065 0.0084511447 10240.3859 - 96 -217.4860996675 0.153E-03 0.6558727702 0.0084559582 10314.5139 - 97 -217.4860936089 0.150E-03 0.6558346555 0.0084546394 10335.3915 - 101 -217.4860504091 0.148E-03 0.6552766006 0.0084512699 10347.8779 - 103 -217.4860604603 0.148E-03 0.6553240392 0.0084531491 10375.5997 - 104 -217.4860500471 0.147E-03 0.6552468759 0.0084516145 10442.9418 - 105 -217.4860675072 0.148E-03 0.6554251543 0.0084532526 10496.6829 - 109 -217.4860529753 0.143E-03 0.6553390129 0.0084513850 10556.8379 - 110 -217.4860747836 0.144E-03 0.6555835788 0.0084534792 10615.6848 - 112 -217.4860501455 0.142E-03 0.6553453421 0.0084509136 10658.7770 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33669.054773 s ] [ CPU TIME: 2358600.463869 s ] <<<<< .. - -* Number of generators 10457080 - -.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 33669.077666 s ] [ CPU TIME: 2358600.486648 s ] <<<<< .. - -* Number of selectors 10457080 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8942064877142056 - -Summary at N_det = 10485557 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41369116 -# PT2 -0.07238173 0.00014227 -# rPT2 -0.07177497 0.00014108 -# -# E+PT2 -217.48607289 0.00014227 -# E+rPT2 -217.48546613 0.00014108 -# ============ ============================= - - N_det = 10485557 - N_states = 1 - - * State 1 - < S^2 > = 2.334677204241031E-003 - E = -217.413691160188 - Variance = 0.655561174381210 - PT norm = 9.194337651517466E-002 - PT2 = -7.238172912034826E-002 - rPT2 = -7.177497331948260E-002 - E+PT2 = -217.486072889308 +/- 1.422741330493878E-004 - E+rPT2 = -217.485466133507 +/- 1.410814887648431E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55858935678 - Vee = 439.453481252907 - Vecp = 0.000000000000000E+000 - T = 273.414397537669 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0729 -217.47755390 - -0.0738 -217.47948869 - -0.0750 -217.47609954 - -0.0762 -217.48106211 - -0.0786 -217.48525925 - -0.0850 -217.48757917 - -0.1008 -217.48740488 - =========== =================== - -* Number of unique beta determinants 2136327 -* Number of unique alpha determinants 2197316 - -.. >>>>> [ RES MEM : 15.038223 GB ] [ VIRT MEM : 23.305874 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 36794.866564 s ] [ CPU TIME: 2573833.901311 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 20962770 -* Number of threads for diagonalization 72 -* Memory(Gb) 34.29223280027509 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4136694192 0.002341 0.196E-03 - 2 -217.4151329580 0.002701 0.114E-04 - 3 -217.4151738630 0.002726 0.279E-05 - 4 -217.4151791962 0.002733 0.279E-06 - 5 -217.4151799682 0.002733 0.208E-07 - 6 -217.4151801023 0.002732 0.392E-08 - 7 -217.4151801288 0.002732 0.127E-08 - 8 -217.4151801370 0.002732 0.440E-09 - 9 -217.4151801402 0.002732 0.188E-09 - 10 -217.4151801417 0.002732 0.815E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 35.347488 GB ] [ VIRT MEM : 47.358624 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67650.982125 s ] [ CPU TIME: 4699223.796689 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 14.887363 GB ] [ VIRT MEM : 23.149620 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67653.004078 s ] [ CPU TIME: 4699231.707391 s ] <<<<< .. - -* Energy of state 1 -217.4151801416508 -* S^2 of state 1 0.2731804812309785E-02 -* Saved determinants 20962770 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67884.318308 s ] [ CPU TIME: 4701671.121127 s ] <<<<< .. - -* Number of generators 20894779 - -.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67884.365371 s ] [ CPU TIME: 4701674.501541 s ] <<<<< .. - -* Number of selectors 20894779 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* PT2 Energy denominator -217.4151801416508 - -.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67900.203705 s ] [ CPU TIME: 4702323.209047 s ] <<<<< .. - -* Number of generators 20894779 - -.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67900.249288 s ] [ CPU TIME: 4702323.254465 s ] <<<<< .. - -* Number of selectors 20894779 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* Number of tasks 21716252 -* Number of fragmented tasks 11407 -* Number of threads for PT2 72 -* Memory (Gb) 43.08873130131513 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4858681746 0.453E-03 0.6426064859 0.0082323486 2153.5100 - 4 -217.4855964356 0.425E-03 0.6408078286 0.0081926484 2674.1149 - 5 -217.4857949604 0.267E-03 0.6430145105 0.0082133481 3105.9970 - 6 -217.4856962794 0.239E-03 0.6414468953 0.0082197484 3677.3839 - 7 -217.4862167363 0.579E-03 0.6465851858 0.0082726629 4180.5429 - 8 -217.4857972428 0.667E-03 0.6428417025 0.0082234405 4644.3485 - 9 -217.4859249257 0.600E-03 0.6442599440 0.0082333584 5017.6718 - 10 -217.4857837648 0.551E-03 0.6425355233 0.0082181117 5189.8599 - 11 -217.4859763519 0.534E-03 0.6438197813 0.0082432278 5354.4776 - 12 -217.4858416302 0.506E-03 0.6422979646 0.0082291121 5644.3689 - 13 -217.4857468312 0.474E-03 0.6419858495 0.0082142611 5840.1765 - 14 -217.4858430372 0.439E-03 0.6431100396 0.0082216740 6270.5273 - 15 -217.4857652578 0.415E-03 0.6419382298 0.0082196923 6769.5519 - 17 -217.4857052665 0.373E-03 0.6408215283 0.0082169142 6784.8120 - 18 -217.4856925531 0.344E-03 0.6410281222 0.0082100936 6958.5439 - 19 -217.4856324155 0.331E-03 0.6402166650 0.0082054122 7314.0809 - 20 -217.4856288545 0.313E-03 0.6402327708 0.0082048391 7863.3139 - 22 -217.4856664516 0.300E-03 0.6403645330 0.0082121230 8015.4291 - 23 -217.4855976638 0.295E-03 0.6397886677 0.0082043660 8134.1478 - 24 -217.4857797625 0.337E-03 0.6416655596 0.0082223354 8416.2713 - 25 -217.4858144802 0.325E-03 0.6422966388 0.0082234727 8581.2099 - 27 -217.4859194494 0.306E-03 0.6432524762 0.0082358501 8872.8049 - 28 -217.4860303260 0.315E-03 0.6443564687 0.0082467732 9307.2788 - 29 -217.4860896347 0.310E-03 0.6447810103 0.0082538780 9593.6609 - 30 -217.4861208816 0.301E-03 0.6450334449 0.0082572695 10039.7870 - 32 -217.4860466967 0.284E-03 0.6439944155 0.0082544565 10380.9375 - 33 -217.4860759111 0.276E-03 0.6440550669 0.0082601757 10433.9670 - 34 -217.4859877685 0.249E-03 0.6430807144 0.0082542688 10910.4866 - 35 -217.4860217544 0.244E-03 0.6435728320 0.0082563771 11077.8312 - 37 -217.4860670622 0.228E-03 0.6439967382 0.0082612881 11100.3699 - 38 -217.4860520063 0.223E-03 0.6439228771 0.0082583636 11353.2449 - 40 -217.4860366290 0.213E-03 0.6435950668 0.0082582524 11570.9391 - 41 -217.4860291522 0.208E-03 0.6435810949 0.0082558989 11728.8193 - 42 -217.4860800522 0.207E-03 0.6442794522 0.0082586608 11989.7498 - 43 -217.4861357402 0.210E-03 0.6445621289 0.0082673609 12372.7279 - 45 -217.4861462594 0.203E-03 0.6444119583 0.0082707407 12671.7539 - 47 -217.4861945848 0.194E-03 0.6453981913 0.0082704802 12775.3229 - 49 -217.4862194927 0.189E-03 0.6455373037 0.0082742024 13163.5249 - 50 -217.4861985566 0.186E-03 0.6452940921 0.0082717330 13209.8548 - 51 -217.4862006244 0.181E-03 0.6453281865 0.0082719545 13333.6428 - 52 -217.4862120711 0.177E-03 0.6454066302 0.0082739517 13399.0840 - 54 -217.4861933001 0.171E-03 0.6451596671 0.0082732336 13404.6100 - 55 -217.4862110662 0.169E-03 0.6455457730 0.0082730612 13496.1817 - 56 -217.4861675149 0.172E-03 0.6451196489 0.0082690975 13805.2549 - 58 -217.4861850432 0.167E-03 0.6454399204 0.0082690812 13925.9289 - 60 -217.4862030936 0.166E-03 0.6456444527 0.0082700850 13967.3616 - 61 -217.4861885224 0.164E-03 0.6454151050 0.0082694166 13980.4817 - 63 -217.4862160749 0.166E-03 0.6456379522 0.0082729595 14347.7139 - 69 -217.4862614133 0.157E-03 0.6457704692 0.0082812403 14445.0679 - 70 -217.4862811175 0.156E-03 0.6460345361 0.0082825568 14559.7039 - 71 -217.4862525698 0.156E-03 0.6457662776 0.0082797712 14682.7499 - 73 -217.4862787624 0.153E-03 0.6460520797 0.0082822610 14870.3399 - 74 -217.4862675761 0.151E-03 0.6458582427 0.0082818574 15031.4579 - 75 -217.4862867029 0.150E-03 0.6461173361 0.0082828481 15097.8549 - 76 -217.4862972889 0.149E-03 0.6462636142 0.0082835771 15131.6899 - 79 -217.4862712399 0.145E-03 0.6460571153 0.0082799558 15296.4889 - 80 -217.4862539361 0.145E-03 0.6458433270 0.0082782800 15451.6312 - 81 -217.4862583523 0.143E-03 0.6459512051 0.0082779172 15576.6589 - 82 -217.4862623022 0.141E-03 0.6459411937 0.0082789008 15618.2779 - 83 -217.4862565992 0.140E-03 0.6459359071 0.0082776948 15695.6469 - 85 -217.4862798819 0.136E-03 0.6463304847 0.0082784579 15831.8925 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 83808.799890 s ] [ CPU TIME: 5835469.487150 s ] <<<<< .. - -* Number of generators 20894779 - -.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 83808.845724 s ] [ CPU TIME: 5835469.532819 s ] <<<<< .. - -* Number of selectors 20894779 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8960974214507544 - -Summary at N_det = 20962770 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41518014 -# PT2 -0.07109974 0.00013603 -# rPT2 -0.07051598 0.00013491 -# -# E+PT2 -217.48627988 0.00013603 -# E+rPT2 -217.48569612 0.00013491 -# ============ ============================= - - N_det = 20962770 - N_states = 1 - - * State 1 - < S^2 > = 2.731804812309785E-003 - E = -217.415180141651 - Variance = 0.646330484662618 - PT norm = 9.098603133914544E-002 - PT2 = -7.109974023946766E-002 - rPT2 = -7.051597669520029E-002 - E+PT2 = -217.486279881890 +/- 1.360270868440249E-004 - E+rPT2 = -217.485696118346 +/- 1.349102381176444E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.55906746778 - Vee = 439.449358507768 - Vecp = 0.000000000000000E+000 - T = 273.417509412345 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0718 -217.49857749 - -0.0729 -217.48870987 - -0.0738 -217.48620892 - -0.0750 -217.48194641 - -0.0762 -217.48362026 - -0.0786 -217.48581058 - -0.0850 -217.48751278 - =========== =================== - -* Number of unique beta determinants 3659995 -* Number of unique alpha determinants 3737765 - -.. >>>>> [ RES MEM : 25.487095 GB ] [ VIRT MEM : 36.512669 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 96379.590193 s ] [ CPU TIME: 6686352.935592 s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 41833507 -* Number of threads for diagonalization 72 -* Memory(Gb) 66.52179948240519 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4150754781 0.002744 0.295E-03 - 2 -217.4172266994 0.003208 0.219E-04 - 3 -217.4172997704 0.003250 0.484E-05 - 4 -217.4173099676 0.003263 0.538E-06 - 5 -217.4173115241 0.003264 0.471E-07 - 6 -217.4173118269 0.003264 0.962E-08 - 7 -217.4173118941 0.003264 0.294E-08 - 8 -217.4173119155 0.003264 0.102E-08 - 9 -217.4173119231 0.003264 0.414E-09 - 10 -217.4173119262 0.003264 0.169E-09 - 11 -217.4173119274 0.003264 0.673E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 67.879211 GB ] [ VIRT MEM : 84.512684 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233086.397569 s ] [ CPU TIME: ************** s ] <<<<< .. - - -.. >>>>> [ RES MEM : 25.178658 GB ] [ VIRT MEM : 36.200653 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233090.634623 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Energy of state 1 -217.4173119274494 -* S^2 of state 1 0.3263588373208825E-02 -* Saved determinants 41833507 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233551.672890 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41656018 - -.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233551.763394 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41656018 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* PT2 Energy denominator -217.4173119274494 - -.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233584.703959 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41656018 - -.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 233584.790267 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41656018 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* Number of tasks 42476564 -* Number of fragmented tasks 11464 -* Number of threads for PT2 72 -* Memory (Gb) 45.20599612168968 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -217.4853677195 0.190E-02 0.6199641937 0.0078838122 3112.8668 - 4 -217.4857937358 0.136E-02 0.6255605610 0.0079273664 3917.4754 - 5 -217.4857142827 0.965E-03 0.6257625479 0.0079157589 4816.8483 - 6 -217.4857151595 0.777E-03 0.6256725196 0.0079189905 5619.1574 - 7 -217.4856149736 0.659E-03 0.6254676511 0.0079010186 6447.8476 - 8 -217.4853215097 0.674E-03 0.6231730188 0.0078671977 7216.2379 - 9 -217.4853424356 0.592E-03 0.6227642412 0.0078783833 7946.2287 - 10 -217.4855940989 0.616E-03 0.6256126525 0.0079008158 8322.0344 - 11 -217.4856544044 0.559E-03 0.6266220966 0.0079055986 8439.0258 - 12 -217.4857253608 0.515E-03 0.6270309359 0.0079141060 9086.5732 - 13 -217.4855402436 0.467E-03 0.6252914247 0.0078959279 9277.8165 - 14 -217.4856695794 0.452E-03 0.6259554818 0.0079138427 9912.5005 - 15 -217.4857545984 0.429E-03 0.6264597257 0.0079262202 10473.1468 - 16 -217.4857352832 0.401E-03 0.6259721834 0.0079278076 10554.5837 - 17 -217.4858998754 0.412E-03 0.6272506409 0.0079477265 10677.8507 - 18 -217.4860038247 0.386E-03 0.6279569904 0.0079629746 11162.4349 - 19 -217.4859594149 0.368E-03 0.6277111598 0.0079567004 11916.1570 - 20 -217.4860073535 0.352E-03 0.6277802630 0.0079664461 12638.4535 - 21 -217.4860263942 0.337E-03 0.6280530368 0.0079674826 12851.8051 - 22 -217.4859950596 0.323E-03 0.6278783110 0.0079622949 12871.0417 - 23 -217.4859920018 0.308E-03 0.6276646625 0.0079643553 13308.8848 - 24 -217.4860311730 0.293E-03 0.6276517040 0.0079735625 13326.4013 - 25 -217.4860385852 0.281E-03 0.6279123613 0.0079725625 13520.5458 - 26 -217.4860619847 0.270E-03 0.6282559865 0.0079738510 13766.9926 - 27 -217.4860797327 0.261E-03 0.6280261470 0.0079797634 14264.4677 - 28 -217.4861230650 0.255E-03 0.6282079006 0.0079854096 14893.4933 - 29 -217.4861172806 0.250E-03 0.6285179596 0.0079800810 15458.3672 - 30 -217.4861645634 0.247E-03 0.6288451800 0.0079854745 15980.5263 - 31 -217.4861596355 0.238E-03 0.6291639882 0.0079812387 16117.9330 - 32 -217.4862116026 0.237E-03 0.6294913198 0.0079881911 16668.0734 - 33 -217.4861727079 0.221E-03 0.6289246789 0.0079861503 17186.6894 - 34 -217.4861918328 0.215E-03 0.6289820809 0.0079906505 17500.3978 - 35 -217.4861963005 0.206E-03 0.6288421266 0.0079928570 17698.9660 - 36 -217.4861548460 0.205E-03 0.6282982365 0.0079893099 17861.7051 - 37 -217.4861222017 0.197E-03 0.6278326709 0.0079877337 18156.3658 - 38 -217.4861148790 0.192E-03 0.6276550067 0.0079880273 18274.8281 - 39 -217.4860840693 0.190E-03 0.6272629112 0.0079853815 18548.6954 - 41 -217.4860961099 0.178E-03 0.6275603745 0.0079851179 18907.6068 - 42 -217.4860713068 0.176E-03 0.6272703663 0.0079829703 19396.8258 - 43 -217.4860701695 0.171E-03 0.6271709526 0.0079842717 19896.7045 - 44 -217.4860749680 0.166E-03 0.6271927971 0.0079851348 20134.6820 - 45 -217.4860846271 0.163E-03 0.6271650428 0.0079876160 20293.5771 - 46 -217.4860815853 0.164E-03 0.6272235998 0.0079865076 20329.9210 - 47 -217.4860275422 0.169E-03 0.6266902223 0.0079810071 20655.7678 - 48 -217.4860243537 0.165E-03 0.6266710475 0.0079802356 20851.3353 - 49 -217.4860612129 0.160E-03 0.6270204113 0.0079842445 21077.6269 - 51 -217.4860360789 0.153E-03 0.6265309226 0.0079843167 21261.7714 - 52 -217.4860221672 0.150E-03 0.6264827709 0.0079825357 21410.8838 - 53 -217.4859745181 0.155E-03 0.6258940106 0.0079789101 21609.3920 - 54 -217.4859712751 0.152E-03 0.6258871404 0.0079785157 21627.6486 - 55 -217.4859784029 0.149E-03 0.6259548560 0.0079793434 21803.9127 - 56 -217.4859419461 0.151E-03 0.6255707314 0.0079756663 22000.2279 - 58 -217.4859230561 0.145E-03 0.6253199274 0.0079743981 22128.0450 - 59 -217.4859113769 0.143E-03 0.6250867909 0.0079742842 22229.7618 - 60 -217.4859206177 0.141E-03 0.6250968861 0.0079758297 22390.6734 - 62 -217.4859413879 0.140E-03 0.6254401179 0.0079770151 22765.9383 - 64 -217.4860130540 0.150E-03 0.6261362522 0.0079846985 22947.0083 - 65 -217.4859823334 0.151E-03 0.6258379992 0.0079814648 22978.7929 - 67 -217.4860086565 0.148E-03 0.6261941342 0.0079830535 23252.7413 - 68 -217.4859872762 0.141E-03 0.6261385027 0.0079786842 23263.3748 - 69 -217.4860051823 0.140E-03 0.6263526453 0.0079801390 23341.3858 - 70 -217.4860064260 0.138E-03 0.6262895771 0.0079806480 23454.1088 - 71 -217.4859978852 0.137E-03 0.6263235859 0.0079789906 23623.1433 - 72 -217.4860104015 0.135E-03 0.6265107669 0.0079794393 23734.0249 - 73 -217.4860176036 0.134E-03 0.6264982167 0.0079806447 23769.0858 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 257512.893219 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41656018 - -.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 257512.979578 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41656018 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8995334189716244 - -Summary at N_det = 41833507 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -217.41731193 -# PT2 -0.06870568 0.00013352 -# rPT2 -0.06816170 0.00013246 -# -# E+PT2 -217.48601760 0.00013352 -# E+rPT2 -217.48547363 0.00013246 -# ============ ============================= - - N_det = 41833507 - N_states = 1 - - * State 1 - < S^2 > = 3.263588373208825E-003 - E = -217.417311927449 - Variance = 0.626498216653461 - PT norm = 8.933445389600192E-002 - PT2 = -6.870567618562975E-002 - rPT2 = -6.816170186411555E-002 - E+PT2 = -217.486017603635 +/- 1.335168201144385E-004 - E+rPT2 = -217.485473629314 +/- 1.324597062678874E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 385.277019406018 - Ven = -1315.56057531265 - Vee = 439.444093821300 - Vecp = 0.000000000000000E+000 - T = 273.422150157887 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.0705 -217.47903206 - -0.0718 -217.48482525 - -0.0729 -217.48458358 - -0.0738 -217.48428220 - -0.0750 -217.48242926 - -0.0762 -217.48332595 - -0.0786 -217.48490434 - =========== =================== - -* Number of unique beta determinants 6068482 -* Number of unique alpha determinants 6141416 - -.. >>>>> [ RES MEM : 46.204697 GB ] [ VIRT MEM : 61.476562 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 307197.609280 s ] [ CPU TIME: ************** s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 83171337 -* Number of threads for diagonalization 72 -* Memory(Gb) 122.2481629587710 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -217.4165381630 0.003590 0.636E-03 - 2 -217.4205580256 0.003842 0.571E-04 - 3 -217.4207438425 0.003906 0.103E-04 - 4 -217.4207737816 0.003917 0.127E-05 - 5 -217.4207787948 0.003912 0.184E-06 - 6 -217.4207798851 0.003908 0.461E-07 - 7 -217.4207801708 0.003907 0.154E-07 - 8 -217.4207802631 0.003906 0.531E-08 - 9 -217.4207802964 0.003907 0.180E-08 - 10 -217.4207803092 0.003907 0.703E-09 diff --git a/benzene/cc-pvdz/benzene.scf.out b/benzene/cc-pvdz/benzene.scf.out index fe13142..18de700 100644 --- a/benzene/cc-pvdz/benzene.scf.out +++ b/benzene/cc-pvdz/benzene.scf.out @@ -1,4 +1,4 @@ -Date: 24/10/2020 12:23:12 +Date: 03/11/2020 15:16:00 =============== Quantum Package =============== @@ -9,75 +9,62 @@ Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene -Task server running : tcp://172.28.1.114:41279 -.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< .. - +Task server running : tcp://172.28.1.77:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001374 s ] [ CPU TIME: 0.059267 s ] <<<<< .. -.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. +* mo_num 114 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. -.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< .. - -.. >>>>> [ IO READ: do_pseudo ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< .. - -.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. - -.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087250 s ] [ CPU TIME: 1.548325 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020390 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097118 s ] [ CPU TIME: 2.220840 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. -.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 2.513143 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. -.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106467 s ] [ CPU TIME: 2.786671 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. -.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109989 s ] [ CPU TIME: 3.016580 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. -.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115048 s ] [ CPU TIME: 3.361732 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124159 s ] [ CPU TIME: 3.999490 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. -.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126967 s ] [ CPU TIME: 4.196035 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. -.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129941 s ] [ CPU TIME: 4.404604 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132624 s ] [ CPU TIME: 4.590502 s ] <<<<< .. Nuclear Coordinates (Angstroms) @@ -86,160 +73,144 @@ Nuclear Coordinates (Angstroms) ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ -C 6.000000 0.000000 0.736881 0.000000 -C 6.000000 -0.638158 0.368441 0.000000 -C 6.000000 -0.638158 -0.368441 0.000000 -C 6.000000 0.000000 -0.736881 0.000000 -C 6.000000 0.638158 -0.368441 0.000000 -C 6.000000 0.638158 0.368441 0.000000 -H 1.000000 -1.133348 0.654339 0.000000 -H 1.000000 -1.133348 -0.654339 0.000000 -H 1.000000 0.000000 -1.308677 0.000000 -H 1.000000 1.133348 -0.654339 0.000000 -H 1.000000 1.133348 0.654339 0.000000 -H 1.000000 0.000000 1.308677 0.000000 +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ + * mo_label Canonical +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195237 s ] [ CPU TIME: 8.966821 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219412 s ] [ CPU TIME: 10.680173 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230385 s ] [ CPU TIME: 11.458083 s ] <<<<< .. + .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.023853 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241385 s ] [ CPU TIME: 12.241341 s ] <<<<< .. -.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. -.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.253388 s ] [ CPU TIME: 13.091842 s ] <<<<< .. -.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. -.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.253703 s ] [ CPU TIME: 13.115733 s ] <<<<< .. -* mo_num 114 +* Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< .. - -.. >>>>> [ IO READ: level_shift ] <<<<< .. - -.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.299391 s ] [ CPU TIME: 16.351258 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.024921 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.306373 s ] [ CPU TIME: 16.846687 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.025280 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364390 s ] [ CPU TIME: 20.956931 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376385 s ] [ CPU TIME: 21.807855 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386373 s ] [ CPU TIME: 22.515952 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: - Size of AO map : 163.234077453613 MB - Number of AO integrals : 13834782 - cpu time : 606.321816000000 s - wall time : 9.52039003372192 s ( x 63.6866571487474 ) -.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + Size of AO map : 160.661808013916 MB + Number of AO integrals : 13722502 + cpu time : 527.471407000000 s + wall time : 8.41025805473328 s ( x 62.7176245446048 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. -.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.213047 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.892141 s ] [ CPU TIME: 556.633565 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. -.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.895957 s ] [ CPU TIME: 556.892928 s ] <<<<< .. +.. >>>>> [ IO READ: level_shift ] <<<<< .. -.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.896748 s ] [ CPU TIME: 556.948847 s ] <<<<< .. - * mo_label no_label -.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. -.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< .. - -* Nuclear repulsion energy 385.2770194060182 -.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. - -.. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.897500 s ] [ CPU TIME: 557.001798 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. -.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.216827 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.902518 s ] [ CPU TIME: 557.349179 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. -.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.904124 s ] [ CPU TIME: 557.462608 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. -.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.904895 s ] [ CPU TIME: 557.517119 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. -.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.905682 s ] [ CPU TIME: 557.572377 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.906131 s ] [ CPU TIME: 557.604113 s ] <<<<< .. - Energy of the guess = -169.607777753711 + Energy of the guess = -230.722244986006 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ - 1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1 - 2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0 - 3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1 - 4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0 - 5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1 - 6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0 - 7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1 - 8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0 - 9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1 - 10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0 - 11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1 - 12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0 - 13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1 - 14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0 - 15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1 - 16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2 - 17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0 - 18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1 - 19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0 - 20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1 - 21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0 - 22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1 + 1 -230.7222449860 -0.0000000000 0.0000011344 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.218319 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.993407 s ] [ CPU TIME: 563.788003 s ] <<<<< .. + ==== ================ ================ ================ ================ -.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.219925 GB ] [ VIRT MEM : 5.532898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.169235 s ] [ CPU TIME: 575.456451 s ] <<<<< .. MOs are now **Canonical** @@ -247,130 +218,130 @@ Eigenvalues ----------- ======== ================ - 1 -11.3670721412 - 2 -11.2968284999 - 3 -11.2968284950 - 4 -11.1552563805 - 5 -11.1552563664 - 6 -11.0839473897 - 7 -1.8189853769 - 8 -1.2506958957 - 9 -1.1860151465 - 10 -1.1860151458 - 11 -1.1291554942 - 12 -0.9821667239 - 13 -0.9821667155 - 14 -0.9095044914 - 15 -0.6021162889 - 16 -0.6021162849 - 17 -0.5614766878 - 18 -0.5614766846 - 19 -0.5035140455 - 20 -0.3154147456 - 21 -0.3154147396 - 22 0.1916076151 - 23 0.2093712730 - 24 0.2093712796 - 25 0.2741392699 - 26 0.2741392793 - 27 0.3329275377 - 28 0.4045318881 - 29 0.4202447594 - 30 0.4202447649 - 31 0.4475610094 - 32 0.5385990120 - 33 0.5385990153 - 34 0.5687194888 - 35 0.6595999438 - 36 0.6595999487 - 37 0.6711535124 - 38 0.6711535148 - 39 0.7018992036 - 40 0.7667783030 - 41 0.7667783109 - 42 0.8695199793 - 43 0.8872769064 - 44 0.8872769191 - 45 0.8924454260 - 46 0.8924454329 - 47 0.9681470031 - 48 1.0630820388 - 49 1.1179157334 - 50 1.1664563193 - 51 1.1664563233 - 52 1.1956330074 - 53 1.1956330110 - 54 1.4436291525 - 55 1.4618142250 - 56 1.4661405233 - 57 1.6864702942 - 58 1.6864703032 - 59 1.7071802105 - 60 1.7440903871 - 61 1.7493181427 - 62 1.7493181481 - 63 1.7621496029 - 64 1.7621496067 - 65 1.9342956187 - 66 1.9342956258 - 67 2.1696144589 - 68 2.1696144631 - 69 2.2453406718 - 70 2.2453406752 - 71 2.3308495593 - 72 2.3784389099 - 73 2.6143104759 - 74 2.6863984050 - 75 2.8330375531 - 76 2.8330375567 - 77 2.8557626991 - 78 2.8557627034 - 79 2.8565896755 - 80 2.8565896808 - 81 2.8628963804 - 82 2.8628964057 - 83 2.8795001373 - 84 2.9918277492 - 85 3.2121824094 - 86 3.2243183395 - 87 3.2243183560 - 88 3.4007317583 - 89 3.6048102399 - 90 3.6048102836 - 91 3.7598400237 - 92 3.7814924215 - 93 3.8544915797 - 94 3.8544915998 - 95 4.0172386507 - 96 4.0172386555 - 97 4.2926210418 - 98 4.5846076817 - 99 4.5846077003 - 100 5.1151022792 - 101 5.1151022904 - 102 5.6915486990 - 103 5.8704432515 - 104 5.8704432980 - 105 6.0724016624 - 106 6.2486670465 - 107 6.2486670511 - 108 6.4688192845 - 109 7.2227194164 - 110 11.9527106440 - 111 11.9527106669 - 112 14.3970799374 - 113 14.3970801460 - 114 25.3261135165 + 1 -11.2379098983 + 2 -11.2373497027 + 3 -11.2373496811 + 4 -11.2361424289 + 5 -11.2361424073 + 6 -11.2355548407 + 7 -1.1494996859 + 8 -1.0137847021 + 9 -1.0137846148 + 10 -0.8223064372 + 11 -0.8223064157 + 12 -0.7069566985 + 13 -0.6416989180 + 14 -0.6158085349 + 15 -0.5852684847 + 16 -0.5852683926 + 17 -0.4997750520 + 18 -0.4911424881 + 19 -0.4911424429 + 20 -0.3338439301 + 21 -0.3338436038 + 22 0.1379132400 + 23 0.1379134541 + 24 0.1829848446 + 25 0.2202640433 + 26 0.2202640855 + 27 0.2561040769 + 28 0.2561040857 + 29 0.2732602420 + 30 0.3519954709 + 31 0.4383078868 + 32 0.4383079154 + 33 0.4707683530 + 34 0.4707683572 + 35 0.5847657643 + 36 0.5901850089 + 37 0.6762553886 + 38 0.6801811354 + 39 0.7128895081 + 40 0.7315803194 + 41 0.7315803302 + 42 0.7415985442 + 43 0.7415985511 + 44 0.7448380974 + 45 0.7452000771 + 46 0.7452001611 + 47 0.8231943527 + 48 0.8231943824 + 49 0.8536231547 + 50 0.8536231974 + 51 0.8902954412 + 52 0.8902954960 + 53 0.9110483652 + 54 0.9901291185 + 55 0.9984369850 + 56 1.0484687533 + 57 1.1071751729 + 58 1.1071752011 + 59 1.1279939501 + 60 1.1528401060 + 61 1.2043615894 + 62 1.2043616778 + 63 1.2460389758 + 64 1.2460390604 + 65 1.2470982821 + 66 1.2470983482 + 67 1.3156355765 + 68 1.3210417124 + 69 1.3210417344 + 70 1.4722192930 + 71 1.5170676673 + 72 1.5170676735 + 73 1.7199385742 + 74 1.7450739662 + 75 1.7450739800 + 76 1.7690395422 + 77 1.8154838075 + 78 1.8732575832 + 79 1.8732576267 + 80 1.9015753397 + 81 1.9015754058 + 82 1.9016451293 + 83 1.9542326587 + 84 1.9542327214 + 85 1.9655627282 + 86 1.9655627524 + 87 1.9656459606 + 88 2.0940985744 + 89 2.0940986347 + 90 2.1291123953 + 91 2.1504136525 + 92 2.1504136700 + 93 2.1691224572 + 94 2.1716119726 + 95 2.1716119793 + 96 2.2706942171 + 97 2.2706943096 + 98 2.2889851261 + 99 2.2889852007 + 100 2.3355834044 + 101 2.5032347418 + 102 2.5688361864 + 103 2.7159959115 + 104 2.7699366956 + 105 2.7699367310 + 106 2.7993652573 + 107 2.7993653152 + 108 2.9761622456 + 109 2.9761622476 + 110 3.0083510488 + 111 3.1448316569 + 112 3.2885499208 + 113 3.2885499532 + 114 4.0471872280 ======== ================ -.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.221790 GB ] [ VIRT MEM : 5.671619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.177173 s ] [ CPU TIME: 576.015551 s ] <<<<< .. -* SCF energy -216.8070221366238 +* SCF energy -230.7222449860287 -.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.222015 GB ] [ VIRT MEM : 5.671764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.784105 s ] [ CPU TIME: 592.426068 s ] <<<<< .. -Wall time: 0:00:17 +Wall time: 0:00:13 diff --git a/benzene/cc-pvdz/benzene.xyz b/benzene/cc-pvdz/benzene.xyz index 08d5f47..6c58557 100644 --- a/benzene/cc-pvdz/benzene.xyz +++ b/benzene/cc-pvdz/benzene.xyz @@ -1,14 +1,14 @@ 12 -C 0.00000000 1.39250319 0.00000000 -C -1.20594314 0.69625160 0.00000000 -C -1.20594314 -0.69625160 0.00000000 -C 0.00000000 -1.39250319 0.00000000 -C 1.20594314 -0.69625160 0.00000000 -C 1.20594314 0.69625160 0.00000000 -H -2.14171677 1.23652075 0.00000000 -H -2.14171677 -1.23652075 0.00000000 -H 0.00000000 -2.47304151 0.00000000 -H 2.14171677 -1.23652075 0.00000000 -H 2.14171677 1.23652075 0.00000000 -H 0.00000000 2.47304151 0.00000000 +C 0.00000000 2.63144965 0.00000000 +C -2.27890225 1.31572483 0.00000000 +C -2.27890225 -1.31572483 0.00000000 +C 0.00000000 -2.63144965 0.00000000 +C 2.27890225 -1.31572483 0.00000000 +C 2.27890225 1.31572483 0.00000000 +H -4.04725813 2.33668557 0.00000000 +H -4.04725813 -2.33668557 0.00000000 +H -0.00000000 -4.67337115 0.00000000 +H 4.04725813 -2.33668557 0.00000000 +H 4.04725813 2.33668557 0.00000000 +H 0.00000000 4.67337115 0.00000000 diff --git a/benzene/cc-pvdz/slurm-485510.out b/benzene/cc-pvdz/slurm-485510.out deleted file mode 100644 index e59f535..0000000 --- a/benzene/cc-pvdz/slurm-485510.out +++ /dev/null @@ -1,35972 +0,0 @@ -+ INPUT=benzene -+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc -++ QP_ROOT=/NOT/FOUND -++ case "$(ps -p $$ -ocomm=)" in -+++ ps -p 1555 -ocomm= -+++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' -++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 -+++ cd /users/p18005/loos/tmpdir/qp2 -+++ pwd -P -++ export QP_ROOT=/tmpdir/loos/qp2 -++ QP_ROOT=/tmpdir/loos/qp2 -++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz -++ cd /tmpdir/loos/qp2/etc -++ for SCRIPT in '*.rc' -++ source 00.qp_root.rc -+++ export QP_ROOT=/tmpdir/loos/qp2 -+++ QP_ROOT=/tmpdir/loos/qp2 -++ for SCRIPT in '*.rc' -++ source autocomplete.rc -++++ ps -p 1555 -ocomm= -+++ [[ slurm_script == \z\s\h ]] -++ for SCRIPT in '*.rc' -++ source configure.rc -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 1555 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ complete -F _configure_Complete configure -++ for SCRIPT in '*.rc' -++ source ezfio.rc -+++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -+++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 1555 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -++ for SCRIPT in '*.rc' -++ source irpf90.rc -+++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -+++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -+++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -+++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 1555 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja -+++ NINJA=/tmpdir/loos/qp2/bin/ninja -++ for SCRIPT in '*.rc' -++ source ocaml.rc -+++ [[ -z /tmpdir/loos/qp2/external/opam ]] -+++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh -++ 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/loos/qp2/external/ezfio -++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 1555 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc -+++ source irpf90.rc -++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 1555 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja -++++ NINJA=/tmpdir/loos/qp2/bin/ninja -+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc -+++ source ocaml.rc -++++ [[ -z /tmpdir/loos/qp2/external/opam ]] -++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -++++ eval 'value_1=${PYTHONPATH}' -+++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] -++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -+++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -+++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml -++++ eval 'value_1=${PATH}' -+++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] -++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib -++++ eval 'value_1=${LD_LIBRARY_PATH}' -+++++ value_1=/tmpdir/loos/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 -++++ [[ -z /tmpdir/loos/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 ]] -++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/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 -+++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/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 -+++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/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 -++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 -++++ eval 'value_1=${LIBRARY_PATH}' -+++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/include -++++ eval 'value_1=${C_INCLUDE_PATH}' -+++++ value_1=/tmpdir/loos/qp2/include: -++++ [[ -z /tmpdir/loos/qp2/include: ]] -++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -+++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -+++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -++ for SCRIPT in '*.rc' -++ source qp.rc -++++ ps -p 1555 -ocomm= -+++ [[ slurm_script == \z\s\h ]] -+++ source /tmpdir/loos/qp2/etc/ezfio.rc -++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 1555 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -+++ complete -F _qp_Complete qp -++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz -++ [[ -z /tmpdir/loos/qp2 ]] -+ set -e -+ qp set_file benzene -+ case $1 in -+ [[ -d benzene ]] -+ ezfio set_file benzene -+ case $1 in -+ shift -+ _ezfio_set_file benzene -+ _require_first_argument benzene -+ [[ -z benzene ]] -+ return 0 -+ [[ ! -d benzene ]] -+ export EZFIO_FILE=benzene -+ EZFIO_FILE=benzene -+ _ezfio_info 'Set file benzene' -+ : -+ 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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _require_first_argument determinants s2_eig False -+ [[ -z determinants ]] -+ return 0 -+ _require_second_argument determinants s2_eig False -+ [[ -z s2_eig ]] -+ [[ -z False ]] -+ _ezfio_py set determinants s2_eig -+ echo False -+ python2 /tmpdir/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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_$@' benzene -++ qp_run scf benzene - 0.01 % in 1 seconds - + unset COMMAND -+ qp set_frozen_core -+ case $1 in -+ which qp_set_frozen_core -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_set_frozen_core benzene -+ unset COMMAND -+ qp run fci -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run fci benzene - 0.01 % in 1 seconds - 50.00 % in 1 seconds - 16.67 % in 1 seconds - 9.09 % in 1 seconds - 4.76 % in 0 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 1 seconds - 0.02 % in 1 seconds -17.36 % in 11 seconds - 0.01 % in 1 seconds - 8.76 % in 11 seconds - 0.00 % in 0 seconds - 4.01 % in 10 seconds - 0.00 % in 1 seconds - 2.08 % in 11 seconds - 4.34 % in 21 seconds - 6.76 % in 31 seconds - 0.00 % in 1 seconds - 0.89 % in 11 seconds - 1.93 % in 21 seconds - 3.08 % in 31 seconds - 4.22 % in 41 seconds - 5.36 % in 51 seconds - 6.48 % in 61 seconds - 7.68 % in 71 seconds - 8.74 % in 81 seconds - 9.89 % in 91 seconds -10.46 % in 101 seconds - 16.67 % in 0 seconds - 16.67 % in 0 seconds - 16.67 % in 0 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 - 0.00 % in 1 seconds - 0.38 % in 11 seconds - 0.86 % in 21 seconds - 1.41 % in 31 seconds - 2.01 % in 41 seconds - 2.54 % in 51 seconds - 3.09 % in 61 seconds - 3.60 % in 71 seconds - 4.14 % in 81 seconds - 4.64 % in 91 seconds - 5.14 % in 101 seconds - 5.72 % in 111 seconds - 6.21 % in 121 seconds - 6.75 % in 131 seconds - 7.24 % in 141 seconds - 7.75 % in 151 seconds - 8.28 % in 161 seconds - 8.80 % in 171 seconds - 9.26 % in 181 seconds - 9.75 % in 191 seconds -10.24 % in 201 seconds -10.71 % in 211 seconds -11.20 % in 221 seconds -11.69 % in 231 seconds -12.18 % in 241 seconds -12.68 % in 251 seconds -13.19 % in 261 seconds -13.64 % in 271 seconds -14.11 % in 281 seconds -14.63 % in 291 seconds -15.08 % in 301 seconds -15.50 % in 311 seconds -15.72 % in 321 seconds - 10.00 % in 1 seconds - 10.00 % in 1 seconds - 10.00 % in 1 seconds - 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in 373 seconds - 9.77 % in 383 seconds - 9.96 % in 393 seconds -10.20 % in 403 seconds -10.46 % in 413 seconds -10.70 % in 423 seconds -10.98 % in 433 seconds -11.17 % in 443 seconds -11.41 % in 453 seconds -11.61 % in 463 seconds -11.85 % in 473 seconds -12.07 % in 483 seconds -12.28 % in 493 seconds -12.58 % in 503 seconds -12.73 % in 513 seconds -12.96 % in 523 seconds -13.20 % in 533 seconds -13.38 % in 543 seconds -13.63 % in 553 seconds -13.89 % in 563 seconds -14.15 % in 573 seconds -14.35 % in 583 seconds -14.57 % in 593 seconds -14.82 % in 603 seconds -15.00 % in 613 seconds -15.19 % in 623 seconds -15.40 % in 633 seconds -15.61 % in 643 seconds -15.77 % in 653 seconds -15.94 % in 663 seconds -16.05 % in 677 seconds -16.08 % in 694 seconds - 5.56 % in 2 seconds -55.56 % in 12 seconds - 5.56 % in 1 seconds -55.56 % in 11 seconds - 5.56 % in 1 seconds -50.00 % in 11 seconds - 5.56 % in 1 seconds -50.00 % in 11 seconds - 5.56 % in 1 seconds -50.00 % in 11 seconds - 5.56 % in 1 seconds -50.00 % in 11 seconds - 5.56 % in 1 seconds -50.00 % in 11 seconds - 5.56 % in 1 seconds -55.56 % in 11 seconds - 0.00 % in 5 seconds - 0.02 % in 15 seconds - 0.15 % in 25 seconds - 0.31 % in 35 seconds - 0.40 % in 46 seconds - 0.59 % in 56 seconds - 0.76 % in 66 seconds - 0.91 % in 76 seconds - 1.11 % in 86 seconds - 1.22 % in 96 seconds - 1.40 % in 106 seconds - 1.57 % in 116 seconds - 1.76 % in 126 seconds - 1.91 % in 136 seconds - 2.04 % in 146 seconds - 2.22 % in 156 seconds - 2.40 % in 166 seconds - 2.55 % in 176 seconds - 2.72 % in 186 seconds - 2.84 % in 196 seconds - 3.00 % in 206 seconds - 3.16 % in 216 seconds - 3.31 % in 226 seconds - 3.49 % in 236 seconds - 3.65 % in 247 seconds - 3.78 % in 257 seconds - 3.97 % in 267 seconds - 4.09 % in 277 seconds - 4.27 % in 287 seconds - 4.34 % in 297 seconds - 4.55 % in 307 seconds - 4.70 % in 317 seconds - 4.89 % in 327 seconds - 5.02 % in 337 seconds - 5.22 % in 349 seconds - 5.39 % in 359 seconds - 5.54 % in 369 seconds - 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19154 seconds -10.82 % in 19164 seconds -10.83 % in 19175 seconds -10.83 % in 19191 seconds -10.83 % in 19250 seconds - + unset COMMAND -+ qp run save_natorb -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run save_natorb benzene -+ unset COMMAND -+ qp set determinants n_det_max 1e8 -+ case $1 in -+ ezfio set determinants n_det_max 1e8 -+ case $1 in -+ shift -+ _ezfio_set determinants n_det_max 1e8 -+ _require_ezfio_file -+ [[ -z benzene ]] -+ [[ ! -d benzene ]] -+ _require_first_argument determinants n_det_max 1e8 -+ [[ -z determinants ]] -+ return 0 -+ _require_second_argument determinants n_det_max 1e8 -+ [[ -z n_det_max ]] -+ [[ -z 1e8 ]] -+ _ezfio_py set determinants n_det_max -+ echo 1e8 -+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max -+ return 0 -+ qp run fci -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run fci benzene - 0.01 % in 1 seconds - 50.00 % in 1 seconds - 16.67 % in 0 seconds - 9.09 % in 0 seconds - 4.76 % in 0 seconds - 2.44 % in 1 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 1 seconds - 0.02 % in 0 seconds -15.23 % in 10 seconds - 0.01 % in 0 seconds - 7.86 % in 10 seconds - 0.00 % in 0 seconds - 3.56 % in 10 seconds - 7.64 % in 20 seconds - 0.00 % in 1 seconds - 2.02 % in 11 seconds - 4.15 % in 21 seconds - 6.40 % in 31 seconds - 8.54 % in 41 seconds -10.79 % in 51 seconds -12.90 % in 61 seconds - 0.00 % in 0 seconds - 0.75 % in 10 seconds - 1.83 % in 20 seconds - 3.07 % in 30 seconds - 4.14 % in 40 seconds - 5.24 % in 50 seconds - 6.32 % in 60 seconds - 7.50 % in 70 seconds - 8.53 % in 80 seconds - 9.60 % in 90 seconds -10.67 % in 100 seconds - 16.67 % in 1 seconds - 16.67 % in 1 seconds - 16.67 % in 0 seconds - 16.67 % in 1 seconds - 16.67 % in 0 seconds - 16.67 % in 0 seconds - 16.67 % in 1 seconds - 16.67 % in 1 seconds - 16.67 % in 0 seconds - 16.67 % in 0 seconds - 16.67 % in 1 seconds - 0.00 % in 1 seconds - 0.34 % in 11 seconds - 0.82 % in 21 seconds - 1.42 % in 31 seconds - 1.99 % in 41 seconds - 2.62 % in 51 seconds - 3.12 % in 61 seconds - 3.63 % in 71 seconds - 4.19 % in 81 seconds - 4.70 % in 91 seconds - 5.22 % in 101 seconds - 5.81 % in 111 seconds - 6.28 % in 121 seconds - 6.80 % in 131 seconds - 7.29 % in 141 seconds - 7.80 % in 151 seconds - 8.28 % in 161 seconds - 8.73 % in 171 seconds - 9.14 % in 181 seconds - 9.60 % in 191 seconds - 9.99 % in 201 seconds -10.36 % in 211 seconds -10.46 % in 223 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 1 seconds - 10.00 % in 1 seconds - 10.00 % in 1 seconds - 10.00 % in 0 seconds - 10.00 % in 0 seconds - 10.00 % in 1 seconds - 0.00 % in 2 seconds - 0.15 % in 12 seconds - 0.35 % in 22 seconds - 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5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -72.22 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -72.22 % in 11 seconds - 5.56 % in 1 seconds -72.22 % in 11 seconds - 5.56 % in 1 seconds -72.22 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 5.56 % in 1 seconds -66.67 % in 11 seconds - 0.00 % in 4 seconds - 0.01 % in 14 seconds - 0.14 % in 24 seconds - 0.28 % in 34 seconds - 0.50 % in 50 seconds - 0.74 % in 60 seconds - 0.96 % in 70 seconds - 1.08 % in 80 seconds - 1.28 % in 90 seconds - 1.48 % in 100 seconds - 1.69 % in 110 seconds - 1.84 % in 120 seconds - 2.01 % in 130 seconds - 2.21 % in 140 seconds - 2.32 % in 150 seconds - 2.50 % in 160 seconds - 2.59 % in 170 seconds - 2.83 % in 180 seconds - 2.93 % in 190 seconds - 3.08 % in 200 seconds - 3.22 % in 210 seconds - 3.42 % in 220 seconds - 3.56 % in 230 seconds - 3.73 % in 240 seconds - 3.78 % in 250 seconds - 3.90 % in 260 seconds - 4.05 % in 270 seconds - 4.17 % in 280 seconds - 4.37 % in 290 seconds - 4.57 % in 300 seconds - 4.74 % in 311 seconds - 4.85 % in 321 seconds - 5.01 % in 331 seconds - 5.19 % in 342 seconds - 5.37 % in 352 seconds - 5.48 % in 362 seconds - 5.58 % in 372 seconds - 5.68 % in 382 seconds - 5.82 % in 392 seconds - 5.98 % in 402 seconds - 6.14 % in 412 seconds - 6.25 % in 422 seconds - 6.40 % in 432 seconds - 6.46 % in 442 seconds - 6.56 % in 452 seconds - 6.66 % in 462 seconds - 6.80 % in 472 seconds - 6.90 % in 482 seconds - 7.01 % in 492 seconds - 7.08 % in 502 seconds - 7.18 % in 512 seconds - 7.32 % in 522 seconds - 7.40 % in 533 seconds - 7.53 % in 543 seconds - 7.63 % in 553 seconds - 7.73 % in 564 seconds - 7.82 % in 574 seconds - 7.91 % in 584 seconds - 8.03 % in 594 seconds - 8.12 % in 604 seconds - 8.22 % in 614 seconds - 8.35 % in 624 seconds - 8.45 % in 634 seconds - 8.49 % in 645 seconds - 8.55 % in 655 seconds - 8.58 % in 667 seconds - 8.61 % in 679 seconds - 8.64 % in 689 seconds - 8.65 % in 723 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -85.29 % in 32 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -50.00 % in 22 seconds -88.24 % in 32 seconds - 2.94 % in 2 seconds -14.71 % in 12 seconds -50.00 % in 22 seconds -88.24 % in 32 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -85.29 % in 32 seconds - 2.94 % in 1 seconds -11.76 % in 11 seconds -47.06 % in 21 seconds -85.29 % in 31 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -85.29 % in 32 seconds - 2.94 % in 1 seconds -11.76 % in 11 seconds -47.06 % in 21 seconds -85.29 % in 31 seconds - 2.94 % in 2 seconds -14.71 % in 12 seconds -50.00 % in 22 seconds -88.24 % in 32 seconds - 2.94 % in 1 seconds -11.76 % in 11 seconds -47.06 % in 21 seconds -85.29 % in 31 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -85.29 % in 32 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -85.29 % in 32 seconds - 2.94 % in 2 seconds -11.76 % in 12 seconds -47.06 % in 22 seconds -88.24 % in 32 seconds - 0.00 % in 9 seconds - 0.01 % in 20 seconds - 0.04 % in 30 seconds - 0.14 % in 40 seconds - 0.26 % in 50 seconds - 0.29 % in 64 seconds - 0.48 % in 74 seconds - 0.51 % in 84 seconds - 0.52 % in 94 seconds - 0.63 % in 104 seconds - 0.79 % in 114 seconds - 0.86 % in 124 seconds - 0.91 % in 134 seconds - 1.13 % in 144 seconds - 1.22 % in 155 seconds - 1.24 % in 165 seconds - 1.33 % in 175 seconds - 1.47 % in 185 seconds - 1.56 % in 195 seconds - 1.60 % in 205 seconds - 1.74 % in 215 seconds - 1.86 % in 225 seconds - 1.91 % in 235 seconds - 1.95 % in 245 seconds - 2.14 % in 257 seconds - 2.18 % in 269 seconds - 2.28 % in 279 seconds - 2.40 % in 289 seconds - 2.47 % in 299 seconds - 2.52 % in 309 seconds - 2.58 % in 319 seconds - 2.73 % in 329 seconds - 2.77 % in 339 seconds - 2.81 % in 349 seconds - 2.92 % in 359 seconds - 2.98 % in 369 seconds - 3.03 % in 379 seconds - 3.10 % in 389 seconds - 3.20 % in 399 seconds - 3.28 % in 410 seconds - 3.34 % in 420 seconds - 3.43 % in 430 seconds - 3.50 % in 440 seconds - 3.57 % in 450 seconds - 3.66 % in 461 seconds - 3.72 % in 471 seconds - 3.79 % in 481 seconds - 3.87 % in 492 seconds - 3.95 % in 502 seconds - 4.03 % in 512 seconds - 4.08 % in 522 seconds - 4.13 % in 532 seconds - 4.20 % in 542 seconds - 4.27 % in 552 seconds - 4.38 % in 562 seconds - 4.45 % in 572 seconds - 4.54 % in 582 seconds - 4.65 % in 593 seconds - 4.72 % in 603 seconds - 4.81 % in 613 seconds - 4.88 % in 625 seconds - 4.96 % in 635 seconds - 5.05 % in 646 seconds - 5.12 % in 656 seconds - 5.14 % in 667 seconds - 5.21 % in 677 seconds - 5.27 % in 687 seconds - 5.32 % in 698 seconds - 5.36 % in 708 seconds - 5.42 % in 719 seconds - 5.47 % in 729 seconds - 5.53 % in 739 seconds - 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in 35 seconds -29.85 % in 45 seconds -44.78 % in 55 seconds -62.69 % in 65 seconds -77.61 % in 75 seconds -95.52 % in 85 seconds - 1.49 % in 4 seconds - 4.48 % in 15 seconds - 7.46 % in 26 seconds -17.91 % in 36 seconds -31.34 % in 46 seconds -47.76 % in 56 seconds -64.18 % in 66 seconds -80.60 % in 76 seconds -97.01 % in 86 seconds - 1.49 % in 3 seconds - 4.48 % in 14 seconds - 7.46 % in 25 seconds -17.91 % in 35 seconds -29.85 % in 45 seconds -47.76 % in 55 seconds -64.18 % in 65 seconds -80.60 % in 75 seconds -97.01 % in 85 seconds - 1.49 % in 3 seconds - 4.48 % in 14 seconds - 7.46 % in 25 seconds -17.91 % in 35 seconds -32.84 % in 46 seconds -50.75 % in 56 seconds -67.16 % in 66 seconds -83.58 % in 76 seconds - 1.49 % in 3 seconds - 4.48 % in 14 seconds - 7.46 % in 26 seconds -17.91 % in 36 seconds -29.85 % in 46 seconds -47.76 % in 56 seconds -64.18 % in 66 seconds -80.60 % in 76 seconds -95.52 % in 86 seconds - 1.49 % in 3 seconds - 4.48 % in 14 seconds - 7.46 % in 24 seconds 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seconds - 8.94 % in 17538 seconds - 8.99 % in 17549 seconds - 9.03 % in 17559 seconds - 9.08 % in 17569 seconds - 9.18 % in 17582 seconds - 9.27 % in 17592 seconds - 9.37 % in 17661 seconds - 9.42 % in 17679 seconds - 9.51 % in 17733 seconds - 9.56 % in 17764 seconds - 9.66 % in 17811 seconds - 9.71 % in 17856 seconds - 9.80 % in 17905 seconds diff --git a/benzene/cc-pvdz/slurm-490111.out b/benzene/cc-pvdz/slurm-490111.out new file mode 100644 index 0000000..4a404b5 --- /dev/null +++ b/benzene/cc-pvdz/slurm-490111.out @@ -0,0 +1,2656 @@ ++ INPUT=benzene ++ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 56549 -ocomm= ++++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 ++++ cd /users/p18005/loos/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/loos/qp2 +++ QP_ROOT=/tmpdir/loos/qp2 +++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz +++ cd /tmpdir/loos/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/loos/qp2 ++++ QP_ROOT=/tmpdir/loos/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 56549 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 56549 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 56549 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 56549 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ 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/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 56549 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 56549 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 56549 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 56549 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file benzene ++ case $1 in ++ [[ -d benzene ]] ++ ezfio set_file benzene ++ case $1 in ++ shift ++ _ezfio_set_file benzene ++ _require_first_argument benzene ++ [[ -z benzene ]] ++ return 0 ++ [[ ! -d benzene ]] ++ export EZFIO_FILE=benzene ++ EZFIO_FILE=benzene ++ _ezfio_info 'Set file benzene' ++ : ++ 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 benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ _ezfio_py set determinants n_states ++ echo 1 ++ python2 /tmpdir/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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_$@' benzene +++ qp_run scf benzene + 0.01 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_set_frozen_core benzene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run fci benzene + 0.01 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 1 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 0 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 1 seconds +17.73 % in 11 seconds + 0.01 % in 1 seconds + 8.99 % in 11 seconds + 0.00 % in 0 seconds + 4.15 % in 10 seconds + 0.00 % in 1 seconds + 2.07 % in 11 seconds + 4.56 % in 21 seconds + 0.00 % in 1 seconds + 0.87 % in 11 seconds + 2.03 % in 21 seconds + 3.21 % in 31 seconds + 4.33 % in 41 seconds + 5.50 % in 51 seconds + 6.62 % in 61 seconds + 7.82 % in 71 seconds + 8.91 % in 81 seconds +10.08 % in 91 seconds + 16.67 % in 1 seconds + 16.67 % in 1 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 0 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.37 % in 11 seconds + 0.87 % in 21 seconds + 1.45 % in 31 seconds + 2.02 % in 41 seconds + 2.57 % in 51 seconds + 3.16 % in 61 seconds + 3.74 % in 71 seconds + 4.30 % in 81 seconds + 4.82 % in 91 seconds + 5.43 % in 101 seconds + 6.03 % in 111 seconds + 6.54 % in 121 seconds + 7.05 % in 131 seconds + 7.60 % in 141 seconds + 8.09 % in 151 seconds + 8.66 % in 161 seconds + 9.13 % in 171 seconds + 9.21 % in 181 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 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 + 0.12 % in 13 seconds + 0.35 % in 23 seconds + 0.58 % in 33 seconds + 0.95 % in 43 seconds + 1.24 % in 53 seconds + 1.57 % in 63 seconds + 1.87 % in 73 seconds + 2.13 % in 83 seconds + 2.45 % in 93 seconds + 2.79 % in 103 seconds + 3.09 % in 113 seconds + 3.35 % in 123 seconds + 3.62 % in 133 seconds + 3.90 % in 143 seconds + 4.22 % in 153 seconds + 4.47 % in 163 seconds + 4.76 % in 173 seconds + 5.11 % in 183 seconds + 5.38 % in 193 seconds + 5.69 % in 203 seconds + 5.97 % in 214 seconds + 6.22 % in 224 seconds + 6.56 % in 234 seconds + 6.86 % in 244 seconds + 7.06 % in 254 seconds + 7.35 % in 264 seconds + 7.62 % in 274 seconds + 7.89 % in 286 seconds + 8.04 % in 298 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 0 seconds +72.22 % in 10 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 0.00 % in 6 seconds + 0.01 % in 16 seconds + 0.10 % in 26 seconds + 0.27 % in 36 seconds + 0.40 % in 46 seconds + 0.59 % in 56 seconds + 0.78 % in 66 seconds + 0.95 % in 77 seconds + 1.15 % in 87 seconds + 1.35 % in 97 seconds + 1.54 % in 107 seconds + 1.75 % in 117 seconds + 1.87 % in 127 seconds + 2.04 % in 137 seconds + 2.18 % in 147 seconds + 2.40 % in 157 seconds + 2.60 % in 167 seconds + 2.77 % in 178 seconds + 2.99 % in 188 seconds + 3.15 % in 198 seconds + 3.35 % in 208 seconds + 3.53 % in 218 seconds + 3.70 % in 228 seconds + 3.85 % in 238 seconds + 4.02 % in 248 seconds + 4.18 % in 258 seconds + 4.34 % in 269 seconds + 4.57 % in 279 seconds + 4.75 % in 289 seconds + 4.95 % in 299 seconds + 5.13 % in 309 seconds + 5.31 % in 320 seconds + 5.53 % in 330 seconds + 5.68 % in 340 seconds + 5.83 % in 350 seconds + 5.96 % in 360 seconds + 6.10 % in 370 seconds + 6.29 % in 380 seconds + 6.50 % in 390 seconds + 6.69 % in 400 seconds + 6.80 % in 410 seconds + 6.99 % in 420 seconds + 7.10 % in 430 seconds + 7.31 % in 440 seconds + 7.45 % in 450 seconds + 7.59 % in 460 seconds + 7.74 % in 470 seconds + 7.90 % in 480 seconds + 8.09 % in 490 seconds + 8.21 % in 501 seconds + 8.37 % in 512 seconds + 8.49 % in 522 seconds + 8.67 % in 532 seconds + 8.80 % in 542 seconds + 8.97 % in 552 seconds + 9.16 % in 562 seconds + 9.26 % in 572 seconds + 9.47 % in 583 seconds + 9.65 % in 593 seconds + 9.80 % in 603 seconds + 9.95 % in 613 seconds +10.10 % in 623 seconds +10.25 % in 633 seconds +10.42 % in 643 seconds +10.59 % in 653 seconds +10.69 % in 663 seconds +10.86 % in 673 seconds +11.01 % in 683 seconds +11.13 % in 693 seconds +11.27 % in 703 seconds +11.46 % in 713 seconds +11.63 % in 723 seconds +11.73 % in 733 seconds +11.86 % in 743 seconds +12.01 % in 753 seconds +12.14 % in 763 seconds +12.23 % in 775 seconds +12.27 % in 785 seconds +12.30 % in 802 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +64.71 % in 21 seconds + 2.94 % in 2 seconds +20.59 % in 12 seconds +67.65 % in 22 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +64.71 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +64.71 % in 21 seconds + 2.94 % in 2 seconds +20.59 % in 12 seconds +67.65 % in 22 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +64.71 % in 21 seconds + 2.94 % in 2 seconds +20.59 % in 12 seconds +67.65 % in 22 seconds + 2.94 % in 2 seconds +23.53 % in 12 seconds +67.65 % in 22 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +67.65 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +67.65 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +64.71 % in 21 seconds + 0.00 % in 9 seconds + 0.01 % in 19 seconds + 0.03 % in 29 seconds + 0.06 % in 41 seconds + 0.13 % in 51 seconds + 0.24 % in 62 seconds + 0.32 % in 72 seconds + 0.42 % in 85 seconds + 0.44 % in 95 seconds + 0.60 % in 105 seconds + 0.73 % in 115 seconds + 0.78 % in 125 seconds + 0.93 % in 135 seconds + 1.00 % in 146 seconds + 1.06 % in 156 seconds + 1.17 % in 166 seconds + 1.32 % in 176 seconds + 1.43 % in 186 seconds + 1.51 % in 196 seconds + 1.59 % in 206 seconds + 1.73 % in 216 seconds + 1.81 % in 226 seconds + 1.88 % in 236 seconds + 1.96 % in 246 seconds + 2.09 % in 256 seconds + 2.17 % in 266 seconds + 2.24 % in 276 seconds + 2.37 % in 286 seconds + 2.48 % in 297 seconds + 2.58 % in 307 seconds + 2.67 % in 317 seconds + 2.76 % in 327 seconds + 2.86 % in 338 seconds + 3.00 % in 348 seconds + 3.10 % in 359 seconds + 3.19 % in 369 seconds + 3.28 % in 379 seconds + 3.41 % in 389 seconds + 3.48 % in 400 seconds + 3.60 % in 410 seconds + 3.69 % in 420 seconds + 3.77 % in 430 seconds + 3.90 % in 443 seconds + 3.99 % in 454 seconds + 4.09 % in 464 seconds + 4.18 % in 475 seconds + 4.30 % in 485 seconds + 4.38 % in 495 seconds + 4.50 % in 505 seconds + 4.62 % in 515 seconds + 4.72 % in 525 seconds + 4.83 % in 535 seconds + 4.92 % in 548 seconds + 5.03 % in 558 seconds + 5.16 % in 570 seconds + 5.20 % in 580 seconds + 5.36 % in 590 seconds + 5.43 % in 600 seconds + 5.50 % in 610 seconds + 5.62 % in 620 seconds + 5.70 % in 630 seconds + 5.77 % in 640 seconds + 5.88 % in 650 seconds + 5.96 % in 660 seconds + 6.06 % in 670 seconds + 6.13 % in 681 seconds + 6.27 % in 691 seconds + 6.35 % in 701 seconds + 6.45 % in 711 seconds + 6.55 % in 721 seconds + 6.62 % in 732 seconds + 6.72 % in 742 seconds + 6.82 % in 754 seconds + 6.90 % in 764 seconds + 7.01 % in 774 seconds + 7.12 % in 784 seconds + 7.20 % in 794 seconds + 7.26 % in 805 seconds + 7.35 % in 815 seconds + 7.45 % in 825 seconds + 7.51 % in 835 seconds + 7.61 % in 847 seconds + 7.72 % in 857 seconds + 7.82 % in 867 seconds + 7.86 % in 877 seconds + 7.99 % in 887 seconds + 8.09 % in 897 seconds + 8.17 % in 909 seconds + 8.23 % in 919 seconds + 8.31 % in 929 seconds + 8.38 % in 939 seconds + 8.45 % in 949 seconds + 8.54 % in 959 seconds + 8.68 % in 969 seconds + 8.75 % in 980 seconds + 8.84 % in 990 seconds + 8.93 % in 1000 seconds + 9.02 % in 1010 seconds + 9.10 % in 1020 seconds + 9.22 % in 1031 seconds + 9.30 % in 1041 seconds + 9.40 % in 1051 seconds + 9.46 % in 1061 seconds + 9.54 % in 1071 seconds + 9.63 % in 1081 seconds + 9.68 % in 1091 seconds + 9.83 % in 1101 seconds + 9.90 % in 1112 seconds + 9.98 % in 1122 seconds +10.09 % in 1132 seconds +10.17 % in 1142 seconds +10.25 % in 1152 seconds +10.30 % in 1162 seconds +10.37 % in 1172 seconds +10.45 % in 1182 seconds +10.56 % in 1192 seconds +10.64 % in 1202 seconds +10.71 % in 1212 seconds +10.78 % in 1222 seconds +10.89 % in 1232 seconds +11.00 % in 1244 seconds +11.09 % in 1254 seconds +11.17 % in 1264 seconds +11.21 % in 1274 seconds +11.31 % in 1285 seconds +11.38 % in 1295 seconds +11.44 % in 1305 seconds +11.54 % in 1316 seconds +11.65 % in 1326 seconds +11.71 % in 1336 seconds +11.79 % in 1346 seconds +11.89 % in 1356 seconds +11.92 % in 1367 seconds +12.07 % in 1377 seconds +12.12 % in 1387 seconds +12.15 % in 1397 seconds +12.19 % in 1408 seconds +12.22 % in 1423 seconds +12.24 % in 1434 seconds +12.26 % in 1452 seconds +12.27 % in 1468 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +16.42 % in 26 seconds +34.33 % in 36 seconds +53.73 % in 46 seconds +76.12 % in 56 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +16.42 % in 26 seconds +34.33 % in 36 seconds +55.22 % in 46 seconds +76.12 % in 56 seconds + 1.49 % in 1 seconds + 5.97 % in 14 seconds +16.42 % in 25 seconds +34.33 % in 35 seconds +53.73 % in 45 seconds +74.63 % in 55 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +16.42 % in 26 seconds +34.33 % in 36 seconds +53.73 % in 46 seconds +74.63 % in 56 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +14.93 % in 25 seconds +31.34 % in 35 seconds +50.75 % in 45 seconds +71.64 % in 55 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +14.93 % in 24 seconds +31.34 % in 34 seconds +50.75 % in 44 seconds +70.15 % in 54 seconds +95.52 % in 64 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +16.42 % in 26 seconds +34.33 % in 36 seconds 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seconds + 1.20 % in 311 seconds + 1.25 % in 321 seconds + 1.28 % in 331 seconds + 1.34 % in 341 seconds + 1.38 % in 351 seconds + 1.43 % in 361 seconds + 1.48 % in 371 seconds + 1.53 % in 381 seconds + 1.61 % in 391 seconds + 1.64 % in 401 seconds + 1.65 % in 411 seconds + 1.71 % in 421 seconds + 1.76 % in 431 seconds + 1.81 % in 442 seconds + 1.88 % in 453 seconds + 1.92 % in 463 seconds + 1.96 % in 473 seconds + 1.99 % in 483 seconds + 2.02 % in 493 seconds + 2.07 % in 503 seconds + 2.14 % in 513 seconds + 2.21 % in 523 seconds + 2.24 % in 534 seconds + 2.28 % in 544 seconds + 2.35 % in 555 seconds + 2.40 % in 565 seconds + 2.43 % in 575 seconds + 2.47 % in 585 seconds + 2.55 % in 595 seconds + 2.59 % in 607 seconds + 2.63 % in 617 seconds + 2.68 % in 627 seconds + 2.74 % in 638 seconds + 2.78 % in 649 seconds + 2.83 % in 660 seconds + 2.86 % in 671 seconds + 2.91 % in 681 seconds + 2.95 % in 691 seconds + 3.04 % in 701 seconds + 3.07 % in 711 seconds + 3.09 % in 721 seconds + 3.14 % in 731 seconds + 3.21 % in 741 seconds + 3.26 % in 751 seconds + 3.32 % in 763 seconds + 3.37 % in 773 seconds + 3.44 % in 783 seconds + 3.47 % in 793 seconds + 3.51 % in 803 seconds + 3.58 % in 813 seconds + 3.62 % in 823 seconds + 3.64 % in 834 seconds + 3.70 % in 844 seconds + 3.76 % in 854 seconds + 3.80 % in 864 seconds + 3.85 % in 874 seconds + 3.91 % in 884 seconds + 3.97 % in 894 seconds + 4.00 % in 904 seconds + 4.04 % in 914 seconds + 4.06 % in 924 seconds + 4.10 % in 934 seconds + 4.15 % in 944 seconds + 4.21 % in 955 seconds + 4.27 % in 965 seconds + 4.30 % in 975 seconds + 4.36 % in 985 seconds + 4.39 % in 995 seconds + 4.45 % in 1005 seconds + 4.48 % in 1015 seconds + 4.52 % in 1025 seconds + 4.59 % in 1035 seconds + 4.64 % in 1046 seconds + 4.67 % in 1056 seconds + 4.76 % in 1067 seconds + 4.79 % in 1077 seconds + 4.84 % in 1087 seconds + 4.89 % in 1097 seconds + 4.93 % in 1107 seconds + 4.98 % in 1117 seconds + 5.05 % in 1127 seconds + 5.09 % in 1137 seconds + 5.13 % in 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in 95 seconds +36.09 % in 105 seconds +43.61 % in 116 seconds +50.38 % in 126 seconds +58.65 % in 136 seconds +66.17 % in 146 seconds +75.19 % in 157 seconds +84.96 % in 168 seconds +93.98 % in 178 seconds + 0.75 % in 4 seconds + 3.76 % in 20 seconds + 5.26 % in 40 seconds + 8.27 % in 52 seconds +12.03 % in 64 seconds +16.54 % in 74 seconds +22.56 % in 85 seconds +29.32 % in 95 seconds +36.84 % in 105 seconds +43.61 % in 115 seconds +50.38 % in 125 seconds +58.65 % in 135 seconds +66.17 % in 145 seconds +75.19 % in 156 seconds +84.21 % in 166 seconds +93.23 % in 176 seconds + 0.75 % in 4 seconds + 3.76 % in 20 seconds + 4.51 % in 30 seconds + 5.26 % in 41 seconds + 8.27 % in 53 seconds +12.03 % in 64 seconds +16.54 % in 74 seconds +22.56 % in 85 seconds +29.32 % in 95 seconds +36.09 % in 105 seconds +43.61 % in 115 seconds +50.38 % in 125 seconds +57.89 % in 135 seconds +65.41 % in 145 seconds +74.44 % in 155 seconds +83.46 % in 166 seconds +92.48 % in 176 seconds + 0.75 % in 4 seconds 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seconds +35.34 % in 105 seconds +42.86 % in 115 seconds +50.38 % in 126 seconds +58.65 % in 137 seconds +66.92 % in 147 seconds +75.19 % in 157 seconds +84.21 % in 167 seconds +92.48 % in 177 seconds + 0.75 % in 4 seconds + 3.76 % in 20 seconds + 4.51 % in 31 seconds + 5.26 % in 41 seconds + 8.27 % in 54 seconds +12.03 % in 65 seconds +16.54 % in 76 seconds +22.56 % in 87 seconds +29.32 % in 97 seconds +36.84 % in 107 seconds +43.61 % in 117 seconds +50.38 % in 127 seconds +58.65 % in 137 seconds +66.17 % in 147 seconds +75.19 % in 158 seconds +84.96 % in 169 seconds +93.98 % in 179 seconds + 0.00 % in 22 seconds + 0.00 % in 32 seconds + 0.00 % in 44 seconds + 0.01 % in 54 seconds + 0.02 % in 64 seconds + 0.02 % in 74 seconds + 0.03 % in 84 seconds + 0.03 % in 94 seconds + 0.04 % in 104 seconds + 0.06 % in 114 seconds + 0.06 % in 124 seconds + 0.09 % in 134 seconds + 0.09 % in 144 seconds + 0.11 % in 154 seconds + 0.14 % in 165 seconds + 0.15 % in 175 seconds + 0.18 % in 185 seconds + 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in 1946 seconds + 1.16 % in 1956 seconds + 1.17 % in 1966 seconds + 1.18 % in 1976 seconds + 1.18 % in 1986 seconds + 1.19 % in 1996 seconds + 1.20 % in 2006 seconds + 1.20 % in 2016 seconds + 1.21 % in 2026 seconds + 1.22 % in 2036 seconds + 1.23 % in 2046 seconds + 1.24 % in 2056 seconds + 1.24 % in 2066 seconds + 1.25 % in 2076 seconds + 1.26 % in 2089 seconds + 1.27 % in 2099 seconds + 1.28 % in 2110 seconds + 1.29 % in 2121 seconds + 1.30 % in 2132 seconds + 1.31 % in 2142 seconds + 1.32 % in 2153 seconds + 1.32 % in 2166 seconds + 1.32 % in 2177 seconds + 1.32 % in 2187 seconds + 1.33 % in 2198 seconds + 1.34 % in 2209 seconds + 1.34 % in 2219 seconds + 1.35 % in 2229 seconds + 1.36 % in 2239 seconds + 1.36 % in 2249 seconds + 1.37 % in 2259 seconds + 1.38 % in 2269 seconds + 1.38 % in 2279 seconds + 1.39 % in 2289 seconds + 1.40 % in 2299 seconds + 1.41 % in 2309 seconds + 1.42 % in 2319 seconds + 1.42 % in 2329 seconds + 1.43 % in 2339 seconds + 1.44 % in 2349 seconds diff --git a/benzene/cc-pvtz/benzene.fc.out b/benzene/cc-pvtz/benzene.fc.out new file mode 100644 index 0000000..ad16a9c --- /dev/null +++ b/benzene/cc-pvtz/benzene.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5, 6) +Inactive +Active : (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, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264) +Virtual +Deleted diff --git a/benzene/cc-pvtz/benzene.fci.out b/benzene/cc-pvtz/benzene.fci.out new file mode 100644 index 0000000..7dc1d6b --- /dev/null +++ b/benzene/cc-pvtz/benzene.fci.out @@ -0,0 +1,3315 @@ +Date: 03/11/2020 15:24:57 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.0.231:41279 +* mo_num 264 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031528 s ] [ CPU TIME: 1.971710 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044058 s ] [ CPU TIME: 2.710474 s ] <<<<< .. + +* N_int 5 + MO map initialized: 611817690 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067676 s ] [ CPU TIME: 4.154116 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077343 s ] [ CPU TIME: 4.762921 s ] <<<<< .. + + AO map initialized : 1019283825 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031696 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114634 s ] [ CPU TIME: 7.090133 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031754 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118365 s ] [ CPU TIME: 7.328380 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031792 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125416 s ] [ CPU TIME: 7.706259 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031898 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131709 s ] [ CPU TIME: 8.037267 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136271 s ] [ CPU TIME: 8.339056 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137380 s ] [ CPU TIME: 8.416090 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033615 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.316336 s ] [ CPU TIME: 18.381352 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033775 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.319460 s ] [ CPU TIME: 18.586208 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033806 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.324874 s ] [ CPU TIME: 18.941962 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.033825 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327892 s ] [ CPU TIME: 19.139981 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 5633.37448883057 MB + Number of AO integrals : 478282218 + cpu time : 7627.24628500000 s + wall time : 115.129812955856 s ( x 66.2490982064262 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 4.919209 GB ] [ VIRT MEM : 11.010345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.415421 s ] [ CPU TIME: 7637.800317 s ] <<<<< .. + + Buffers : 507.8125 MB / core + 18.66667 % in 68.2876069545746 s 6142.71326828003 MB + 50.33333 % in 124.068087816238 s 6178.48192977905 MB + 77.66666 % in 176.207230806351 s 6172.36660766602 MB + Molecular integrals provided: + Size of MO map 6162.02894973755 MB + Number of MO integrals: 320182430 + cpu time : 12832.0752600000 s + wall time : 194.702184915543 s ( x 65.9061698026977 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.015846 s ] [ CPU TIME: 20470.628581 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.073257 s ] [ CPU TIME: 20474.348624 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.130961 s ] [ CPU TIME: 20478.196085 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.131734 s ] [ CPU TIME: 20478.248253 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.436058 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.173925 s ] [ CPU TIME: 20480.123143 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.854664 s ] [ CPU TIME: 20492.493379 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.855448 s ] [ CPU TIME: 20492.548712 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.562218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.856493 s ] [ CPU TIME: 20492.622585 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.861501 s ] [ CPU TIME: 20492.963420 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.862282 s ] [ CPU TIME: 20493.018488 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.896621 s ] [ CPU TIME: 20495.417610 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.897445 s ] [ CPU TIME: 20495.476070 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.507757 s ] [ CPU TIME: 20583.502117 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.563103 s ] [ CPU TIME: 20583.503247 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.658675 s ] [ CPU TIME: 20589.110999 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.660104 s ] [ CPU TIME: 20589.210431 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.706201 s ] [ CPU TIME: 20592.384404 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.727592 s ] [ CPU TIME: 20593.869247 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.822215 s ] [ CPU TIME: 20600.551392 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.823058 s ] [ CPU TIME: 20600.611264 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.841510 s ] [ CPU TIME: 20601.900118 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.868592 s ] [ CPU TIME: 20603.818137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.868952 s ] [ CPU TIME: 20603.844138 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798189745396 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.870310 s ] [ CPU TIME: 20603.939633 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.881921 s ] [ CPU TIME: 20604.761170 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.882723 s ] [ CPU TIME: 20604.817935 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.903748 s ] [ CPU TIME: 20606.306900 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.627956 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.923142 s ] [ CPU TIME: 20607.679091 s ] <<<<< .. + +* Energy of state 1 -230.7797029375015 +* 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 : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.962958 s ] [ CPU TIME: 20610.501890 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.963860 s ] [ CPU TIME: 20610.566732 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.964817 s ] [ CPU TIME: 20610.635300 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.965203 s ] [ CPU TIME: 20610.662947 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.965580 s ] [ CPU TIME: 20610.690146 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7797029375015 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 258 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 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 + 205 206 207 208 209 210 + 211 212 213 214 215 216 + 217 218 219 220 221 222 + 223 224 225 226 227 228 + 229 230 231 232 233 234 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 14.629623 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.020962 s ] [ CPU TIME: 20613.924974 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.902784 s ] [ CPU TIME: 20644.430724 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.911303 s ] [ CPU TIME: 20645.019675 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.949641 s ] [ CPU TIME: 20647.691414 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2103518792289935E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.77970294 +# PT2 -1.13140069 0.00000000 +# rPT2 -0.73772830 0.00000000 +# +# E+PT2 -231.91110362 0.00000000 +# E+rPT2 -231.51743123 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.779702937502 + Variance = 3.68924703670694 + PT norm = 0.730498381928604 + PT2 = -1.13140068749450 + rPT2 = -0.737728296298255 + E+PT2 = -231.911103624996 +/- 0.000000000000000E+000 + E+rPT2 = -231.517431233800 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.951721 s ] [ CPU TIME: 20647.838563 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.775842337109 + Vee = 279.630015504828 + Vecp = 0.000000000000000E+000 + T = 230.486304920240 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.069546 s ] [ CPU TIME: 20656.149235 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.107871 s ] [ CPU TIME: 20658.853611 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.154500 s ] [ CPU TIME: 20662.112139 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.675976 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.219028 s ] [ CPU TIME: 20666.644419 s ] <<<<< .. + +* Energy of state 1 -230.8025186266557 +* S^2 of state 1 0.2989184480020253E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.265917 s ] [ CPU TIME: 20669.963905 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.266307 s ] [ CPU TIME: 20669.992056 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8025186266557 + +.. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.276066 s ] [ CPU TIME: 20670.692501 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.276449 s ] [ CPU TIME: 20670.720141 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) 0.3754365574568510E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.8085160813 0.825E-01 3.6210647476 0.3915417313 9.9684 + 4 -231.8745991872 0.00 3.6518637876 0.4486734765 9.9685 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.277499 s ] [ CPU TIME: 20735.248951 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.277880 s ] [ CPU TIME: 20735.276125 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 0.2990814899554172E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.80251863 +# PT2 -1.07208056 0.00000000 +# rPT2 -0.74004293 0.00000000 +# +# E+PT2 -231.87459919 0.00000000 +# E+rPT2 -231.54256155 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.989184480020253E-002 + E = -230.802518626656 + Variance = 3.65186378757898 + PT norm = 0.669830931303414 + PT2 = -1.07208056055443 + rPT2 = -0.740042927493769 + E+PT2 = -231.874599187210 +/- 0.000000000000000E+000 + E+rPT2 = -231.542561554149 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.700387925851 + Vee = 279.526969101237 + Vecp = 0.000000000000000E+000 + T = 230.491081223419 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7377 -223.50779737 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.691792 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.639061 s ] [ CPU TIME: 20753.956123 s ] <<<<< .. + +* Energy of state 1 -230.8114610732771 +* S^2 of state 1 0.4519534404515010E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.688499 s ] [ CPU TIME: 20757.413591 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.688877 s ] [ CPU TIME: 20757.440713 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8114610732771 + +.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.693525 s ] [ CPU TIME: 20757.769413 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.693902 s ] [ CPU TIME: 20757.796263 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) 0.3766262792050838E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7802941315 0.104 3.6099203164 0.3575299986 10.4125 + 9 -231.8640132466 0.00 3.6381343881 0.4230530104 10.4127 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 366.134173 s ] [ CPU TIME: 20870.754477 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 366.134555 s ] [ CPU TIME: 20870.782043 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 0.4116938139518612E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.81146107 +# PT2 -1.05255217 0.00000000 +# rPT2 -0.73964369 0.00000000 +# +# E+PT2 -231.86401325 0.00000000 +# E+rPT2 -231.55110476 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.519534404515010E-003 + E = -230.811461073277 + Variance = 3.63813438809578 + PT norm = 0.650425253474624 + PT2 = -1.05255217329037 + rPT2 = -0.739643685533490 + E+PT2 = -231.864013246567 +/- 0.000000000000000E+000 + E+rPT2 = -231.551104758811 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.677725287632 + Vee = 279.493614750084 + Vecp = 0.000000000000000E+000 + T = 230.492830489731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7400 -247.37841754 + -0.7377 -221.94099937 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.692608 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 367.910952 s ] [ CPU TIME: 20887.596035 s ] <<<<< .. + +* Energy of state 1 -230.8233590151681 +* S^2 of state 1 0.1136459873258348E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.133107 s ] [ CPU TIME: 20903.221238 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.133512 s ] [ CPU TIME: 20903.250426 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8233590151681 + +.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.138149 s ] [ CPU TIME: 20903.582522 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.138526 s ] [ CPU TIME: 20903.610288 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) 0.3790057227015495E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7675850420 0.107 3.5707742929 0.3399051997 11.8863 + 19 -231.8484325799 0.00 3.6134309229 0.3981639688 11.8866 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.051476 s ] [ CPU TIME: 21120.548143 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.051856 s ] [ CPU TIME: 21120.574039 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 0.5619895494703403E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.82335902 +# PT2 -1.02507356 0.00000000 +# rPT2 -0.73315690 0.00000000 +# +# E+PT2 -231.84843258 0.00000000 +# E+rPT2 -231.55651592 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.136459873258348E-002 + E = -230.823359015168 + Variance = 3.61343092287548 + PT norm = 0.631002352459296 + PT2 = -1.02507356472284 + rPT2 = -0.733156902617012 + E+PT2 = -231.848432579891 +/- 0.000000000000000E+000 + E+rPT2 = -231.556515917785 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.717290721053 + Vee = 279.492813667376 + Vecp = 0.000000000000000E+000 + T = 230.521299063969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7396 -232.16810237 + -0.7400 -232.65746390 + -0.7377 -232.71770130 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.694206 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.107176 s ] [ CPU TIME: 21124.229613 s ] <<<<< .. + +* Energy of state 1 -230.8345253168610 +* S^2 of state 1 0.1309536377069451E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 21 +* Number of unique alpha determinants 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.154391 s ] [ CPU TIME: 21127.444605 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.154772 s ] [ CPU TIME: 21127.471871 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8345253168610 + +.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.159642 s ] [ CPU TIME: 21127.816367 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.160019 s ] [ CPU TIME: 21127.843189 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) 0.3837646096944809E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7216688048 0.147 3.4798473602 0.3077794271 13.5681 + 39 -231.8360591993 0.00 3.5895537856 0.3786481047 14.1661 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.381703 s ] [ CPU TIME: 21608.079685 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.382092 s ] [ CPU TIME: 21608.103063 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 0.7016966048215804E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.83452532 +# PT2 -1.00153388 0.00000000 +# rPT2 -0.72646086 0.00000000 +# +# E+PT2 -231.83605920 0.00000000 +# E+rPT2 -231.56098617 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.309536377069451E-002 + E = -230.834525316861 + Variance = 3.58955378564646 + PT norm = 0.615343891397347 + PT2 = -1.00153388241284 + rPT2 = -0.726460856119109 + E+PT2 = -231.836059199274 +/- 0.000000000000000E+000 + E+rPT2 = -231.560986172980 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.759113834344 + Vee = 279.499289288160 + Vecp = 0.000000000000000E+000 + T = 230.545480254783 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7332 -232.04596868 + -0.7396 -232.10537725 + -0.7400 -232.36560068 + -0.7377 -232.78168222 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.696018 GB ] [ VIRT MEM : 20.936115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.445417 s ] [ CPU TIME: 21611.903118 s ] <<<<< .. + +* Energy of state 1 -230.8453644085481 +* S^2 of state 1 0.1287404408429870E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.494587 s ] [ CPU TIME: 21614.907538 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.494966 s ] [ CPU TIME: 21614.931572 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8453644085481 + +.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.499973 s ] [ CPU TIME: 21615.245766 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.500359 s ] [ CPU TIME: 21615.270101 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) 0.3932823836803436E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7365743196 0.118 3.6173079840 0.2990408478 18.8756 + 71 -231.8081604519 0.110E-01 3.5509497831 0.3523952458 25.2108 + 77 -231.8259355057 0.00 3.5652991197 0.3633703393 26.0693 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.624624 s ] [ CPU TIME: 22898.078488 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.625011 s ] [ CPU TIME: 22898.103260 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 0.8365720156947727E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.84536441 +# PT2 -0.98057110 0.00000000 +# rPT2 -0.71922578 0.00000000 +# +# E+PT2 -231.82593551 0.00000000 +# E+rPT2 -231.56459019 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.287404408429870E-002 + E = -230.845364408548 + Variance = 3.56529911968583 + PT norm = 0.602802073075135 + PT2 = -0.980571097192032 + rPT2 = -0.719225781083695 + E+PT2 = -231.825935505740 +/- 0.000000000000000E+000 + E+rPT2 = -231.564590189632 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.798288450777 + Vee = 279.509561984536 + Vecp = 0.000000000000000E+000 + T = 230.563543083153 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7265 -231.92285900 + -0.7332 -231.98084713 + -0.7396 -232.03933793 + -0.7400 -232.20772281 + -0.7377 -232.54404790 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.705853 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.690425 s ] [ CPU TIME: 22902.305219 s ] <<<<< .. + +* Energy of state 1 -230.8597141126068 +* S^2 of state 1 0.2019853191988677E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 68 +* Number of unique alpha determinants 68 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.745962 s ] [ CPU TIME: 22905.976135 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.746369 s ] [ CPU TIME: 22906.004535 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8597141126068 + +.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.751339 s ] [ CPU TIME: 22906.351259 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.751722 s ] [ CPU TIME: 22906.378384 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) 0.4123179316520691E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.6907857969 0.156 3.4992067917 0.2711934331 23.6921 + 68 -231.8019947045 0.923E-02 3.5320774275 0.3369913756 31.7178 + 80 -231.8053790114 0.788E-02 3.5334613018 0.3391871395 33.1951 + 117 -231.8117414815 0.545E-02 3.5281093404 0.3442636805 34.3722 + 130 -231.8124645399 0.494E-02 3.5282594215 0.3446701351 35.5920 + 137 -231.8131304920 0.469E-02 3.5276604929 0.3452102004 37.2350 + 140 -231.8133955138 0.460E-02 3.5274221437 0.3454251244 41.6593 + 151 -231.8127580443 0.450E-02 3.5266492148 0.3450155139 42.9423 + 154 -231.8144189513 0.00 3.5329846619 0.3452044997 42.9722 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.750347 s ] [ CPU TIME: 25494.098759 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.750722 s ] [ CPU TIME: 25494.123271 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 0.1013157507018420 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.85971411 +# PT2 -0.95470484 0.00000000 +# rPT2 -0.70970982 0.00000000 +# +# E+PT2 -231.81441895 0.00000000 +# E+rPT2 -231.56942393 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.019853191988677E-002 + E = -230.859714112607 + Variance = 3.53298466186840 + PT norm = 0.587541062109111 + PT2 = -0.954704838740675 + rPT2 = -0.709709816595858 + E+PT2 = -231.814418951347 +/- 0.000000000000000E+000 + E+rPT2 = -231.569423929203 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.790803778856 + Vee = 279.479538019847 + Vecp = 0.000000000000000E+000 + T = 230.571732671863 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7192 -231.92992889 + -0.7265 -231.92705855 + -0.7332 -231.95516368 + -0.7396 -231.99669642 + -0.7400 -232.10790968 + -0.7377 -232.35091477 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.715797 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.028411 s ] [ CPU TIME: 25513.189103 s ] <<<<< .. + +* Energy of state 1 -230.8779690100231 +* S^2 of state 1 0.2117144993896382E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 116 +* Number of unique alpha determinants 116 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.121249 s ] [ CPU TIME: 25533.304682 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.121631 s ] [ CPU TIME: 25533.332085 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8779690100231 + +.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.127046 s ] [ CPU TIME: 25533.715098 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.127431 s ] [ CPU TIME: 25533.742475 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) 0.4503890275955200E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.6845055736 0.144 3.4570552972 0.2553171413 29.5545 + 68 -231.7882216186 0.909E-02 3.5009387785 0.3143968440 32.4738 + 74 -231.7899078766 0.837E-02 3.5019673844 0.3152695032 33.5132 + 82 -231.7918310346 0.758E-02 3.4984394483 0.3168897106 34.9575 + 91 -231.7935904072 0.684E-02 3.4952119682 0.3183719333 36.2285 + 125 -231.7973911595 0.503E-02 3.4906758891 0.3212406888 38.5984 + 133 -231.7981267437 0.474E-02 3.4891799583 0.3218804446 39.8164 + 136 -231.7983802768 0.463E-02 3.4886643571 0.3221009487 41.2538 + 139 -231.7986228661 0.453E-02 3.4881710121 0.3223119346 45.9996 + 140 -231.7987014188 0.450E-02 3.4880112623 0.3223802538 48.0484 + 142 -231.7988552051 0.444E-02 3.4876985127 0.3225140056 51.0707 + 174 -231.8014471720 0.368E-02 3.4944776132 0.3235186293 52.2715 + 202 -231.8010771413 0.338E-02 3.4929920814 0.3233443004 54.8034 + 205 -231.8012021623 0.333E-02 3.4925942369 0.3234691637 56.5677 + 211 -231.7996628250 0.345E-02 3.4927626513 0.3223357385 62.5867 + 212 -231.7997097940 0.344E-02 3.4926354975 0.3223807427 64.7256 + 223 -231.7984281309 0.370E-02 3.4897759413 0.3218346889 66.0924 + 232 -231.7988652482 0.356E-02 3.4903745437 0.3220329029 69.1679 + 274 -231.7990822373 0.337E-02 3.4907363412 0.3221394549 70.7845 + 282 -231.7993206587 0.327E-02 3.4919999128 0.3221398914 72.0034 + 283 -231.7993570530 0.326E-02 3.4919073550 0.3221742968 76.0687 + 295 -231.7991591436 0.332E-02 3.4932329032 0.3219436638 77.1956 + 307 -231.7996103698 0.320E-02 3.4968627142 0.3218478457 78.3722 + 313 -231.8021303786 0.00 3.4938840627 0.3236561841 79.1414 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.313141 s ] [ CPU TIME: 30775.868106 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.313538 s ] [ CPU TIME: 30775.893771 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 0.1233793998619995 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.87796901 +# PT2 -0.92416137 0.00000000 +# rPT2 -0.69818838 0.00000000 +# +# E+PT2 -231.80213038 0.00000000 +# E+rPT2 -231.57615739 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.117144993896382E-002 + E = -230.877969010023 + Variance = 3.49388406268164 + PT norm = 0.568907887161652 + PT2 = -0.924161368613465 + rPT2 = -0.698188381342754 + E+PT2 = -231.802130378637 +/- 0.000000000000000E+000 + E+rPT2 = -231.576157391366 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.768188721745 + Vee = 279.438594694991 + Vecp = 0.000000000000000E+000 + T = 230.571806042191 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7097 -231.98419901 + -0.7192 -231.96076741 + -0.7265 -231.94995515 + -0.7332 -231.96005336 + -0.7396 -231.98438918 + -0.7400 -232.05820702 + -0.7377 -232.23150812 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.570355 s ] [ CPU TIME: 30793.518788 s ] <<<<< .. + +* Energy of state 1 -230.9033466619598 +* S^2 of state 1 0.2873943833914438E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 203 +* Number of unique alpha determinants 202 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.100722 s ] [ CPU TIME: 30823.580668 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.101110 s ] [ CPU TIME: 30823.608218 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9033466619598 + +.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.106612 s ] [ CPU TIME: 30823.991836 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.106995 s ] [ CPU TIME: 30824.018839 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) 0.5265312194824219E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.6526910817 0.160 3.4368422280 0.2262256879 43.4167 + 135 -231.7804555626 0.536E-02 3.4118067857 0.2961557943 44.7856 + 136 -231.7805321166 0.532E-02 3.4116710959 0.2962170556 47.2917 + 139 -231.7807551696 0.521E-02 3.4112757406 0.2963955508 48.9940 + 141 -231.7808985985 0.513E-02 3.4110215169 0.2965103279 50.6267 + 142 -231.7809687978 0.510E-02 3.4108970905 0.2965665040 54.0937 + 178 -231.7838384142 0.421E-02 3.4210914650 0.2973044878 57.0486 + 191 -231.7841846317 0.392E-02 3.4247997772 0.2972219666 60.4037 + 199 -231.7844019059 0.377E-02 3.4263720665 0.2971848318 61.5797 + 207 -231.7839137063 0.369E-02 3.4264916349 0.2968328710 63.3247 + 208 -231.7841966595 0.368E-02 3.4313082045 0.2965310336 64.8877 + 211 -231.7842914971 0.363E-02 3.4307685566 0.2966441564 66.0037 + 212 -231.7843225132 0.361E-02 3.4305920680 0.2966811525 67.1690 + 214 -231.7843836757 0.358E-02 3.4302440390 0.2967541075 68.6249 + 219 -231.7845316947 0.350E-02 3.4294017771 0.2969306651 69.7287 + 222 -231.7838779351 0.352E-02 3.4316913968 0.2963425030 71.2637 + 244 -231.7855452996 0.338E-02 3.4320127286 0.2974060032 73.9837 + 256 -231.7858909234 0.322E-02 3.4327299948 0.2975354709 75.3551 + 272 -231.7872923504 0.310E-02 3.4383835474 0.2978568188 77.7907 + 273 -231.7862907494 0.324E-02 3.4379352472 0.2972438650 78.9407 + 276 -231.7862619034 0.321E-02 3.4400521812 0.2970130909 80.5875 + 279 -231.7863114196 0.318E-02 3.4395500392 0.2970934591 82.4767 + 282 -231.7863598822 0.314E-02 3.4390585810 0.2971721174 83.6485 + 286 -231.7864229175 0.310E-02 3.4384193416 0.2972744281 85.0567 + 294 -231.7859993079 0.306E-02 3.4380386222 0.2970169459 86.1907 + 301 -231.7844248310 0.336E-02 3.4391813483 0.2959672065 87.2750 + 316 -231.7850909967 0.322E-02 3.4387998424 0.2964563867 89.7217 + 332 -231.7853309369 0.306E-02 3.4382993536 0.2966321120 91.2641 + 340 -231.7854316677 0.299E-02 3.4392206641 0.2965903417 93.3277 + 345 -231.7857900084 0.296E-02 3.4401251258 0.2967407713 94.7510 + 346 -231.7858046816 0.296E-02 3.4399899461 0.2967631602 95.8947 + 349 -231.7858481964 0.293E-02 3.4395890552 0.2968295571 98.5678 + 350 -231.7858625355 0.292E-02 3.4394569521 0.2968514365 100.2496 + 357 -231.7854157078 0.291E-02 3.4388115317 0.2966031264 101.3048 + 364 -231.7851596882 0.288E-02 3.4392763676 0.2963955426 102.3739 + 380 -231.7848838607 0.279E-02 3.4398404822 0.2961590222 103.7907 + 397 -231.7847744947 0.270E-02 3.4385947088 0.2961929989 105.2041 + 399 -231.7848050331 0.269E-02 3.4383679332 0.2962345745 106.3827 + 404 -231.7855064908 0.273E-02 3.4400926252 0.2965354942 107.5475 + 412 -231.7849534938 0.275E-02 3.4395955719 0.2962466295 109.0447 + 414 -231.7857630540 0.281E-02 3.4427379299 0.2964823372 111.6348 + 416 -231.7857875917 0.279E-02 3.4425005022 0.2965208227 112.7729 + 418 -231.7858118947 0.278E-02 3.4422653465 0.2965589400 115.2357 + 420 -231.7858359662 0.277E-02 3.4420324304 0.2965966943 117.1258 + 440 -231.7861206008 0.264E-02 3.4412914032 0.2968375592 118.7017 + 451 -231.7862363643 0.258E-02 3.4401221730 0.2970241390 120.1050 + 463 -231.7865479965 0.252E-02 3.4419840971 0.2970344938 121.8515 + 474 -231.7868884717 0.248E-02 3.4420514546 0.2972639459 122.9920 + 477 -231.7869134933 0.246E-02 3.4417451748 0.2973093760 124.0273 + 484 -231.7872059543 0.244E-02 3.4422165062 0.2974685180 125.3097 + 486 -231.7871838380 0.243E-02 3.4431359347 0.2973559604 127.3645 + 488 -231.7871989325 0.242E-02 3.4429319061 0.2973851873 129.1631 + 490 -231.7872139038 0.241E-02 3.4427295431 0.2974141757 130.4501 + 491 -231.7872213438 0.240E-02 3.4426289798 0.2974285813 131.5297 + 496 -231.7872580934 0.238E-02 3.4421322458 0.2974997381 132.6275 + 503 -231.7880378518 0.241E-02 3.4444130914 0.2978098772 133.7061 + 525 -231.7876190768 0.243E-02 3.4419023817 0.2977514637 135.0066 + 534 -231.7873854884 0.240E-02 3.4428449812 0.2974936528 136.3957 + 536 -231.7867697773 0.247E-02 3.4420744081 0.2971638484 137.4717 + 540 -231.7868001264 0.245E-02 3.4417135085 0.2972180964 138.5628 + 547 -231.7868521693 0.242E-02 3.4410946351 0.2973111214 140.0659 + 555 -231.7872890098 0.240E-02 3.4424033095 0.2974851790 141.2160 + 558 -231.7873082458 0.239E-02 3.4421395979 0.2975228250 145.6615 + 559 -231.7875183279 0.239E-02 3.4430664016 0.2975831891 147.2536 + 573 -231.7872978414 0.235E-02 3.4420373124 0.2975204194 149.0511 + 596 -231.7873870501 0.230E-02 3.4432037342 0.2974603386 150.0681 + 605 -231.7874388166 0.226E-02 3.4424621525 0.2975648724 151.2657 + 610 -231.7874669157 0.224E-02 3.4420596182 0.2976216139 152.3710 + 620 -231.7878609939 0.222E-02 3.4430615233 0.2977955647 153.3800 + 627 -231.7878741681 0.220E-02 3.4434012637 0.2977583535 154.4514 + 629 -231.7869513112 0.00 3.4369353347 0.2976427966 157.1165 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.251496 s ] [ CPU TIME: 41601.140994 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.251876 s ] [ CPU TIME: 41601.164941 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 0.1536759567257126 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.90334666 +# PT2 -0.88360465 0.00000000 +# rPT2 -0.68093057 0.00000000 +# +# E+PT2 -231.78695131 0.00000000 +# E+rPT2 -231.58427723 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.873943833914438E-002 + E = -230.903346661960 + Variance = 3.43693533472917 + PT norm = 0.545566491430256 + PT2 = -0.883604649240632 + rPT2 = -0.680930570088463 + E+PT2 = -231.786951311200 +/- 0.000000000000000E+000 + E+rPT2 = -231.584277232048 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.732724234958 + Vee = 279.374109998756 + Vecp = 0.000000000000000E+000 + T = 230.575448599703 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6982 -231.90465666 + -0.7097 -231.93347833 + -0.7192 -231.93737384 + -0.7265 -231.93693541 + -0.7332 -231.94497038 + -0.7396 -231.96193067 + -0.7400 -232.01052650 + =========== =================== + +* Number of unique alpha determinants 390 +* Number of unique beta determinants 390 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.364542 s ] [ CPU TIME: 41608.426265 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.365678 s ] [ CPU TIME: 41608.502363 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.366999 s ] [ CPU TIME: 41608.590593 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.367793 s ] [ CPU TIME: 41608.643570 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.368160 s ] [ CPU TIME: 41608.667940 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) 0.3603484481573105E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9034513178 0.028772 0.198E-01 + 2 -230.9367089743 0.034328 0.150E-02 + 3 -230.9370668810 0.033741 0.487E-04 + 4 -230.9371075903 0.034326 0.114E-05 + 5 -230.9371090144 0.034290 0.380E-07 + 6 -230.9371090612 0.034282 0.134E-08 + 7 -230.9371090630 0.034283 0.345E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.469126 s ] [ CPU TIME: 41615.415725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.469839 s ] [ CPU TIME: 41615.464324 s ] <<<<< .. + +* Energy of state 1 -230.9371090629882 +* S^2 of state 1 0.3428312888719911E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.568812 s ] [ CPU TIME: 41620.566318 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.569199 s ] [ CPU TIME: 41620.592373 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9371090629882 + +.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.580736 s ] [ CPU TIME: 41621.360409 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.581111 s ] [ CPU TIME: 41621.385686 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6788322925567628E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7707499223 0.588E-03 3.3644941932 0.2669088599 77.9976 + 5 -231.7710119880 0.301E-03 3.3657763708 0.2669716573 89.9845 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801.850599 s ] [ CPU TIME: 47947.659098 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801.850980 s ] [ CPU TIME: 47947.683222 s ] <<<<< .. + +* Number of selectors 1280 +* 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 0.1929961473318369 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.93710906 +# PT2 -0.83390293 0.00030147 +# rPT2 -0.65818594 0.00023794 +# +# E+PT2 -231.77101199 0.00030147 +# E+rPT2 -231.59529500 0.00023794 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.428312888719911E-002 + E = -230.937109062988 + Variance = 3.36577637080642 + PT norm = 0.516693000976684 + PT2 = -0.833902925053392 + rPT2 = -0.658185935159707 + E+PT2 = -231.771011988042 +/- 3.014682277508920E-004 + E+rPT2 = -231.595294998148 +/- 2.379439398062501E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.710950751734 + Vee = 279.298271393517 + Vecp = 0.000000000000000E+000 + T = 230.595751320689 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6809 -231.91412793 + -0.6982 -231.91034339 + -0.7097 -231.92224871 + -0.7192 -231.92654820 + -0.7265 -231.92805132 + -0.7332 -231.93389991 + -0.7396 -231.94544658 + =========== =================== + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 + +.. >>>>> [ RES MEM : 14.731327 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801.924410 s ] [ CPU TIME: 47952.322888 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) 0.6537728011608124E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9371212359 0.034226 0.218E-01 + 2 -230.9773362703 0.043888 0.207E-02 + 3 -230.9778824505 0.042910 0.584E-04 + 4 -230.9779456522 0.043639 0.192E-05 + 5 -230.9779483497 0.043633 0.759E-07 + 6 -230.9779484501 0.043634 0.230E-08 + 7 -230.9779484535 0.043633 0.588E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801.999108 s ] [ CPU TIME: 47957.394345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801.999520 s ] [ CPU TIME: 47957.423860 s ] <<<<< .. + +* Energy of state 1 -230.9779484535161 +* S^2 of state 1 0.4363327944042225E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.138665 s ] [ CPU TIME: 47964.058864 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.139053 s ] [ CPU TIME: 47964.086645 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9779484535161 + +.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.149200 s ] [ CPU TIME: 47964.803151 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.149586 s ] [ CPU TIME: 47964.830715 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9834058284759521E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7546856394 0.105E-02 3.2716906600 0.2348388243 140.7898 + 7 -231.7553494879 0.500E-03 3.2752794227 0.2349747422 144.4148 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.233273 s ] [ CPU TIME: 58419.148772 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.233662 s ] [ CPU TIME: 58419.173747 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2395042086615218 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.97794845 +# PT2 -0.77740103 0.00050040 +# rPT2 -0.62948740 0.00040519 +# +# E+PT2 -231.75534949 0.00050040 +# E+rPT2 -231.60743585 0.00040519 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.363327944042225E-002 + E = -230.977948453516 + Variance = 3.27527942273172 + PT norm = 0.484741933617599 + PT2 = -0.777401034346233 + rPT2 = -0.629487395796247 + E+PT2 = -231.755349487862 +/- 5.003981711130767E-004 + E+rPT2 = -231.607435849312 +/- 4.051889921397838E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.678058756244 + Vee = 279.214123641218 + Vecp = 0.000000000000000E+000 + T = 230.606167686970 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6582 -231.87373905 + -0.6809 -231.89031423 + -0.6982 -231.89536859 + -0.7097 -231.90468669 + -0.7192 -231.90984599 + -0.7265 -231.91279581 + -0.7332 -231.91793985 + =========== =================== + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1142 + +.. >>>>> [ RES MEM : 14.788593 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.326913 s ] [ CPU TIME: 58425.151936 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) 0.1212784275412560E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9779916222 0.043661 0.245E-01 + 2 -231.0278373676 0.047104 0.170E-02 + 3 -231.0284068561 0.045796 0.617E-04 + 4 -231.0284732382 0.046489 0.222E-05 + 5 -231.0284764466 0.046518 0.134E-06 + 6 -231.0284766156 0.046505 0.474E-08 + 7 -231.0284766226 0.046505 0.138E-09 + 8 -231.0284766228 0.046505 0.271E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.795517 GB ] [ VIRT MEM : 21.006577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.464318 s ] [ CPU TIME: 58434.680348 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.794201 GB ] [ VIRT MEM : 21.004276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.464906 s ] [ CPU TIME: 58434.722047 s ] <<<<< .. + +* Energy of state 1 -231.0284766227665 +* S^2 of state 1 0.4650455952954469E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 959.193159 s ] [ CPU TIME: 58456.139666 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 959.193558 s ] [ CPU TIME: 58456.168548 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0284766227665 + +.. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 959.204483 s ] [ CPU TIME: 58456.930088 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 959.204878 s ] [ CPU TIME: 58456.957911 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1592548727989197 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7420565459 0.101E-02 3.1650274552 0.2014108193 288.5676 + 13 -231.7416474982 0.289E-03 3.1627641501 0.2013554895 292.9928 + 14 -231.7417697387 0.295E-03 3.1633447300 0.2013840029 304.3536 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1263.595694 s ] [ CPU TIME: 80289.553460 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1263.596091 s ] [ CPU TIME: 80289.582331 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2952803913029570 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.02847662 +# PT2 -0.71329312 0.00029516 +# rPT2 -0.59372616 0.00024568 +# +# E+PT2 -231.74176974 0.00029516 +# E+rPT2 -231.62220279 0.00024568 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.650455952954469E-002 + E = -231.028476622766 + Variance = 3.16334472996741 + PT norm = 0.448758290010003 + PT2 = -0.713293115961401 + rPT2 = -0.593726164380146 + E+PT2 = -231.741769738728 +/- 2.951618401568514E-004 + E+rPT2 = -231.622202787147 +/- 2.456848430276963E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.759703377400 + Vee = 279.197140081013 + Vecp = 0.000000000000000E+000 + T = 230.654267699081 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6295 -231.86737100 + -0.6582 -231.86998478 + -0.6809 -231.87922361 + -0.6982 -231.88437817 + -0.7097 -231.89145014 + -0.7192 -231.89615632 + -0.7265 -231.89931334 + =========== =================== + +* Number of unique alpha determinants 1962 +* Number of unique beta determinants 1962 + +.. >>>>> [ RES MEM : 14.942505 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1263.696745 s ] [ CPU TIME: 80296.689766 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) 0.2266005799174309E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0285068536 0.046517 0.259E-01 + 2 -231.0896397667 0.049636 0.176E-02 + 3 -231.0903444306 0.048163 0.624E-04 + 4 -231.0904217738 0.048697 0.213E-05 + 5 -231.0904252809 0.048682 0.107E-06 + 6 -231.0904254553 0.048676 0.324E-08 + 7 -231.0904254608 0.048678 0.878E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.953392 GB ] [ VIRT MEM : 21.149292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1263.929042 s ] [ CPU TIME: 80313.374168 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.950966 GB ] [ VIRT MEM : 21.144703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1263.929830 s ] [ CPU TIME: 80313.431261 s ] <<<<< .. + +* Energy of state 1 -231.0904254608141 +* S^2 of state 1 0.4867818463235948E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.649248 s ] [ CPU TIME: 80342.168243 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.649661 s ] [ CPU TIME: 80342.198379 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.0904254608141 + +.. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.661890 s ] [ CPU TIME: 80343.076046 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.662308 s ] [ CPU TIME: 80343.106144 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10743 +* Number of fragmented tasks 503 +* Number of threads for PT2 72 +* Memory (Gb) 0.2811194241046905 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7319926399 0.844E-03 3.0146436990 0.1681618946 279.8091 + 7 -231.7308576196 0.553E-03 3.0088010670 0.1678873484 301.6087 + 9 -231.7314187782 0.552E-03 3.0118614403 0.1680035358 342.9021 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.617900 s ] [ CPU TIME: 104946.069289 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.618321 s ] [ CPU TIME: 104946.099335 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3614615088796458 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.09042546 +# PT2 -0.64114130 0.00054007 +# rPT2 -0.54890572 0.00046237 +# +# E+PT2 -231.73156676 0.00054007 +# E+rPT2 -231.63933118 0.00046237 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.867818463235948E-002 + E = -231.090425460814 + Variance = 3.01253238818594 + PT norm = 0.409921165883213 + PT2 = -0.641141296081175 + rPT2 = -0.548905723926155 + E+PT2 = -231.731566756895 +/- 5.400689306571093E-004 + E+rPT2 = -231.639331184740 +/- 4.623737843191924E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.704291336091 + Vee = 279.060433851865 + Vecp = 0.000000000000000E+000 + T = 230.673613048872 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5937 -231.84909877 + -0.6295 -231.85646477 + -0.6582 -231.86092509 + -0.6809 -231.86788430 + -0.6982 -231.87274215 + -0.7097 -231.87842662 + -0.7192 -231.88261378 + =========== =================== + +* Number of unique alpha determinants 3335 +* Number of unique beta determinants 3335 + +.. >>>>> [ RES MEM : 15.142372 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.855912 s ] [ CPU TIME: 104962.895606 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) 0.4250603914260864E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0904354930 0.048664 0.264E-01 + 2 -231.1611224775 0.051028 0.165E-02 + 3 -231.1619018836 0.049407 0.561E-04 + 4 -231.1619813792 0.049875 0.168E-05 + 5 -231.1619844102 0.049872 0.991E-07 + 6 -231.1619845731 0.049862 0.317E-08 + 7 -231.1619845789 0.049864 0.786E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.161816 GB ] [ VIRT MEM : 21.331047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.547968 s ] [ CPU TIME: 105012.584030 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.145348 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.550398 s ] [ CPU TIME: 105012.759084 s ] <<<<< .. + +* Energy of state 1 -231.1619845789137 +* S^2 of state 1 0.4986367235871642E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1626.252666 s ] [ CPU TIME: 105042.999413 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1626.253099 s ] [ CPU TIME: 105043.030851 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.1619845789137 + +.. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1626.270173 s ] [ CPU TIME: 105044.255692 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1626.270609 s ] [ CPU TIME: 105044.287700 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21924 +* Number of fragmented tasks 722 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248112142086029 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7247484401 0.531E-03 2.8237581546 0.1358404821 369.2165 + 9 -231.7240256633 0.544E-03 2.8218758985 0.1356386240 378.7801 + 11 -231.7239569520 0.541E-03 2.8214009892 0.1356325250 408.1214 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2081.338251 s ] [ CPU TIME: 137694.889164 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2081.338684 s ] [ CPU TIME: 137694.920640 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 0.4358295278293893 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.16198458 +# PT2 -0.56197237 0.00054149 +# rPT2 -0.49485407 0.00047682 +# +# E+PT2 -231.72395695 0.00054149 +# E+rPT2 -231.65683865 0.00047682 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.986367235871642E-002 + E = -231.161984578914 + Variance = 2.82140098924595 + PT norm = 0.368283213033700 + PT2 = -0.561972373045234 + rPT2 = -0.494854066498346 + E+PT2 = -231.723956951959 +/- 5.414868617338617E-004 + E+rPT2 = -231.656838645412 +/- 4.768152107414370E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.697409385579 + Vee = 278.947894041983 + Vecp = 0.000000000000000E+000 + T = 230.707711790143 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5489 -231.81712306 + -0.5937 -231.83017758 + -0.6295 -231.83925411 + -0.6582 -231.84540900 + -0.6809 -231.85201982 + -0.6982 -231.85701682 + -0.7097 -231.86210945 + =========== =================== + +* Number of unique alpha determinants 5769 +* Number of unique beta determinants 5769 + +.. >>>>> [ RES MEM : 15.532085 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2081.891150 s ] [ CPU TIME: 137734.042236 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) 0.8077419549226761E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1619858661 0.049864 0.260E-01 + 2 -231.2413709113 0.046156 0.154E-02 + 3 -231.2422206106 0.044406 0.539E-04 + 4 -231.2423066862 0.044546 0.120E-05 + 5 -231.2423089974 0.044507 0.498E-07 + 6 -231.2423090883 0.044500 0.152E-08 + 7 -231.2423090913 0.044501 0.505E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.565060 GB ] [ VIRT MEM : 21.669312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.309283 s ] [ CPU TIME: 137907.701929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.550537 GB ] [ VIRT MEM : 21.641472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.311710 s ] [ CPU TIME: 137907.876581 s ] <<<<< .. + +* Energy of state 1 -231.2423090912785 +* S^2 of state 1 0.4450105338018913E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.328333 s ] [ CPU TIME: 137947.572443 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.328818 s ] [ CPU TIME: 137947.607864 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.2423090912785 + +.. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.353635 s ] [ CPU TIME: 137949.389126 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.354113 s ] [ CPU TIME: 137949.423972 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 57935 +* Number of fragmented tasks 13849 +* Number of threads for PT2 72 +* Memory (Gb) 1.012194794416428 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7245277855 0.150E-02 2.6060307234 0.1063633113 449.4809 + 8 -231.7220985022 0.989E-03 2.5925691714 0.1058284952 495.1139 + 12 -231.7214977744 0.942E-03 2.5886092668 0.1057220374 566.5625 + 13 -231.7215648950 0.868E-03 2.5888482975 0.1057359268 614.5912 + 15 -231.7214118639 0.705E-03 2.5889744478 0.1056731785 636.1117 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2721.679491 s ] [ CPU TIME: 183601.931716 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2721.679968 s ] [ CPU TIME: 183601.966015 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 0.5164696760228110 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.24230909 +# PT2 -0.47884541 0.00070906 +# rPT2 -0.43310210 0.00064132 +# +# E+PT2 -231.72115450 0.00070906 +# E+rPT2 -231.67541120 0.00064132 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.450105338018913E-002 + E = -231.242309091279 + Variance = 2.58771147535243 + PT norm = 0.324988962303448 + PT2 = -0.478845406665644 + rPT2 = -0.433102104153868 + E+PT2 = -231.721154497944 +/- 7.090556311021245E-004 + E+rPT2 = -231.675411195432 +/- 6.413207300679155E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.740751925222 + Vee = 278.842368104876 + Vecp = 0.000000000000000E+000 + T = 230.776255754528 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4949 -231.80567119 + -0.5489 -231.81044619 + -0.5937 -231.81890418 + -0.6295 -231.82633511 + -0.6582 -231.83208848 + -0.6809 -231.83786401 + -0.6982 -231.84247404 + =========== =================== + +* Number of unique alpha determinants 10367 +* Number of unique beta determinants 10366 + +.. >>>>> [ RES MEM : 16.294209 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2723.008935 s ] [ CPU TIME: 183697.255060 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) 0.1560783684253693 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.2423098254 0.044502 0.239E-01 + 2 -231.3265996294 0.037294 0.137E-02 + 3 -231.3274607817 0.035918 0.468E-04 + 4 -231.3275454794 0.035960 0.102E-05 + 5 -231.3275476959 0.035927 0.425E-07 + 6 -231.3275477792 0.035920 0.147E-08 + 7 -231.3275477822 0.035920 0.491E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.370739 GB ] [ VIRT MEM : 22.368465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2731.731855 s ] [ CPU TIME: 184323.710757 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.341518 GB ] [ VIRT MEM : 22.312794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2731.735914 s ] [ CPU TIME: 184324.002760 s ] <<<<< .. + +* Energy of state 1 -231.3275477821930 +* S^2 of state 1 0.3592012625569080E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2733.494092 s ] [ CPU TIME: 184380.142985 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2733.494690 s ] [ CPU TIME: 184380.186287 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.3275477821930 + +.. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2733.538514 s ] [ CPU TIME: 184383.332994 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2733.539092 s ] [ CPU TIME: 184383.374884 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 138204 +* Number of fragmented tasks 23789 +* Number of threads for PT2 72 +* Memory (Gb) 1.986961954832077 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7226552041 0.551E-03 2.3066816929 0.0794747584 547.1449 + 8 -231.7240414703 0.609E-03 2.3158085649 0.0796410796 577.3935 + 9 -231.7239592334 0.541E-03 2.3156231136 0.0796082651 635.5716 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3369.536526 s ] [ CPU TIME: 229998.436664 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3369.537105 s ] [ CPU TIME: 229998.477612 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 0.5986804624613298 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.32754778 +# PT2 -0.39647452 0.00048636 +# rPT2 -0.36724238 0.00045050 +# +# E+PT2 -231.72402230 0.00048636 +# E+rPT2 -231.69479017 0.00045050 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.592012625569080E-002 + E = -231.327547782193 + Variance = 2.31676351681726 + PT norm = 0.282132975737321 + PT2 = -0.396474515375428 + rPT2 = -0.367242383051614 + E+PT2 = -231.724022297568 +/- 4.863591819671611E-004 + E+rPT2 = -231.694790165245 +/- 4.504998381435018E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -944.905550898375 + Vee = 278.806116645912 + Vecp = 0.000000000000000E+000 + T = 230.892067495730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4331 -231.80284983 + -0.4949 -231.80406163 + -0.5489 -231.80699332 + -0.5937 -231.81252684 + -0.6295 -231.81805254 + -0.6582 -231.82273431 + -0.6809 -231.82742462 + =========== =================== + +* Number of unique beta determinants 19276 +* Number of unique alpha determinants 19277 + +.. >>>>> [ RES MEM : 17.024704 GB ] [ VIRT MEM : 22.750076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3374.866075 s ] [ CPU TIME: 230379.636773 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) 0.3053815588355064 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3275498550 0.035919 0.202E-01 + 2 -231.4101068289 0.025752 0.108E-02 + 3 -231.4108893855 0.024771 0.420E-04 + 4 -231.4109721450 0.024716 0.946E-06 + 5 -231.4109743513 0.024684 0.425E-07 + 6 -231.4109744384 0.024677 0.172E-08 + 7 -231.4109744421 0.024677 0.594E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.188595 GB ] [ VIRT MEM : 22.968754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3410.616288 s ] [ CPU TIME: 232931.236171 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.130230 GB ] [ VIRT MEM : 22.857906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3410.624607 s ] [ CPU TIME: 232931.834433 s ] <<<<< .. + +* Energy of state 1 -231.4109744420689 +* S^2 of state 1 0.2467651947380444E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3413.849984 s ] [ CPU TIME: 233008.510234 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3413.850799 s ] [ CPU TIME: 233008.569053 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.4109744420689 + +.. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3413.951949 s ] [ CPU TIME: 233015.833382 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3413.952753 s ] [ CPU TIME: 233015.891524 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 304293 +* Number of fragmented tasks 38411 +* Number of threads for PT2 72 +* Memory (Gb) 3.936496275663376 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7284921017 0.170E-02 2.0052927861 0.0582740872 583.8462 + 4 -231.7288848935 0.118E-02 2.0074983564 0.0583758910 585.7008 + 5 -231.7288169705 0.895E-03 2.0057460556 0.0583911521 659.9001 + 6 -231.7298539490 0.131E-02 2.0100817985 0.0586378229 749.5891 + 7 -231.7292141925 0.128E-02 2.0058279578 0.0585353665 821.1889 + 8 -231.7289206723 0.114E-02 2.0039474545 0.0584829834 849.9910 + 9 -231.7283620012 0.115E-02 1.9978738545 0.0584438437 888.3722 + 11 -231.7280622478 0.965E-03 1.9957729566 0.0584138497 990.3104 + 12 -231.7281145466 0.880E-03 1.9967201847 0.0584141991 1088.8891 + 13 -231.7277270934 0.926E-03 1.9933011632 0.0583651491 1115.4144 + 14 -231.7277624246 0.856E-03 1.9936959652 0.0583660151 1185.6743 + 15 -231.7280823383 0.860E-03 1.9954385699 0.0584451133 1270.2630 + 17 -231.7279868645 0.828E-03 1.9932741790 0.0584551055 1325.3103 + 18 -231.7279592453 0.781E-03 1.9935275027 0.0584300361 1504.1972 + 20 -231.7278626322 0.703E-03 1.9936915258 0.0583856088 1526.9071 + 22 -231.7280468881 0.708E-03 1.9956683192 0.0583818418 1610.0353 + 23 -231.7280473047 0.676E-03 1.9953266058 0.0583902266 1636.2951 + 24 -231.7280457027 0.647E-03 1.9948614627 0.0584077798 1765.7491 + 25 -231.7279663216 0.626E-03 1.9948152582 0.0583779729 1772.5928 + 26 -231.7279397219 0.602E-03 1.9953285089 0.0583545161 1776.8160 + 27 -231.7279191993 0.579E-03 1.9949516864 0.0583555078 1902.3851 + 28 -231.7280635699 0.576E-03 1.9959453808 0.0583743843 1916.3343 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5331.245545 s ] [ CPU TIME: 370534.297948 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5331.246336 s ] [ CPU TIME: 370534.354342 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 0.6781509558690931 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41097444 +# PT2 -0.31708913 0.00057641 +# rPT2 -0.29960015 0.00054462 +# +# E+PT2 -231.72806357 0.00057641 +# E+rPT2 -231.71057460 0.00054462 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.467651947380444E-002 + E = -231.410974442069 + Variance = 1.99594538080457 + PT norm = 0.241607914418832 + PT2 = -0.317089127785155 + rPT2 = -0.299600153297298 + E+PT2 = -231.728063569854 +/- 5.764144721835551E-004 + E+rPT2 = -231.710574595366 +/- 5.446224707710060E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.089071126095 + Vee = 278.788585030528 + Vecp = 0.000000000000000E+000 + T = 231.009692678959 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3672 -231.78048680 + -0.4331 -231.79011467 + -0.4949 -231.79478311 + -0.5489 -231.79865946 + -0.5937 -231.80352141 + -0.6295 -231.80826731 + -0.6582 -231.81238783 + =========== =================== + +* Number of unique beta determinants 36727 +* Number of unique alpha determinants 36724 + +.. >>>>> [ RES MEM : 19.068203 GB ] [ VIRT MEM : 24.327610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5353.123173 s ] [ CPU TIME: 372085.404673 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) 0.6022994518280029 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4109746261 0.024677 0.151E-01 + 2 -231.4840868056 0.014250 0.744E-03 + 3 -231.4846969882 0.013764 0.337E-04 + 4 -231.4847675581 0.013710 0.808E-06 + 5 -231.4847694648 0.013690 0.426E-07 + 6 -231.4847695519 0.013686 0.163E-08 + 7 -231.4847695557 0.013685 0.559E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.319839 GB ] [ VIRT MEM : 24.719215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5501.040969 s ] [ CPU TIME: 382580.850540 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.056202 GB ] [ VIRT MEM : 24.351528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5501.073415 s ] [ CPU TIME: 382583.181094 s ] <<<<< .. + +* Energy of state 1 -231.4847695556958 +* S^2 of state 1 0.1368540238135477E-01 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5507.292554 s ] [ CPU TIME: 382701.472140 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5507.293753 s ] [ CPU TIME: 382701.558594 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.4847695556958 + +.. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5507.504337 s ] [ CPU TIME: 382716.682153 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5507.505492 s ] [ CPU TIME: 382716.765525 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 622680 +* Number of fragmented tasks 56761 +* Number of threads for PT2 72 +* Memory (Gb) 7.835564917325973 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7337877428 0.841E-03 1.6640632138 0.0429588189 820.1091 + 4 -231.7336838960 0.576E-03 1.6670989085 0.0428495030 910.4368 + 5 -231.7336289218 0.439E-03 1.6680794585 0.0428015175 1342.0838 + 6 -231.7338922097 0.450E-03 1.6688469757 0.0428360060 1344.4809 + 8 -231.7338164173 0.909E-03 1.6688928630 0.0427904350 1786.7672 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7296.046479 s ] [ CPU TIME: 510994.225427 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7296.047651 s ] [ CPU TIME: 510994.309755 s ] <<<<< .. + +* Number of selectors 327680 +* 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 0.7459489678855602 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.48476956 +# PT2 -0.25046107 0.00105108 +# rPT2 -0.24012756 0.00100772 +# +# E+PT2 -231.73523062 0.00105108 +# E+rPT2 -231.72489711 0.00100772 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.368540238135477E-002 + E = -231.484769555696 + Variance = 1.67822214957898 + PT norm = 0.207445018560697 + PT2 = -0.250461069057116 + rPT2 = -0.240127555338500 + E+PT2 = -231.735230624753 +/- 1.051084390138922E-003 + E+rPT2 = -231.724897111034 +/- 1.007718788427596E-003 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.269603017978 + Vee = 278.788918739368 + Vecp = 0.000000000000000E+000 + T = 231.116095748374 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2996 -231.78272594 + -0.3672 -231.78166803 + -0.4331 -231.78657101 + -0.4949 -231.79026635 + -0.5489 -231.79359527 + -0.5937 -231.79755341 + -0.6295 -231.80145838 + =========== =================== + +* Number of unique beta determinants 73618 +* Number of unique alpha determinants 73708 + +.. >>>>> [ RES MEM : 24.434311 GB ] [ VIRT MEM : 28.834579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7378.173243 s ] [ CPU TIME: 516699.442451 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) 1.205631840974092 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4847697751 0.013685 0.948E-02 + 2 -231.5387976195 0.006049 0.360E-03 + 3 -231.5391528733 0.005884 0.242E-04 + 4 -231.5391987492 0.005857 0.716E-06 + 5 -231.5392003143 0.005855 0.446E-07 + 6 -231.5392004090 0.005852 0.177E-08 + 7 -231.5392004132 0.005852 0.634E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.908371 GB ] [ VIRT MEM : 29.552841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7954.353749 s ] [ CPU TIME: 556651.802393 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.381069 GB ] [ VIRT MEM : 28.818943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7954.419433 s ] [ CPU TIME: 556656.520494 s ] <<<<< .. + +* Energy of state 1 -231.5392004132487 +* S^2 of state 1 0.5851830922784007E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7966.678781 s ] [ CPU TIME: 556854.320392 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7966.680718 s ] [ CPU TIME: 556854.459712 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.5392004132487 + +.. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7967.079090 s ] [ CPU TIME: 556883.071661 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7967.080984 s ] [ CPU TIME: 556883.208041 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1335762 +* Number of fragmented tasks 74166 +* Number of threads for PT2 72 +* Memory (Gb) 15.63373897671699 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7383326008 0.625E-02 1.3839389324 0.0329702577 1764.9195 + 5 -231.7382620146 0.346E-02 1.3844257431 0.0329944393 1878.8552 + 6 -231.7388361560 0.285E-02 1.3921748809 0.0330306569 3365.7106 + 15 -231.7377901748 0.140E-02 1.3874834051 0.0327794239 3443.3923 + 18 -231.7375467198 0.119E-02 1.3852091134 0.0327434044 3891.9830 + 20 -231.7374053811 0.108E-02 1.3850257618 0.0327029705 4198.2242 + 24 -231.7374185059 0.921E-03 1.3838285045 0.0327534208 4323.7382 + 25 -231.7374770157 0.885E-03 1.3838702576 0.0327776320 4441.4292 + 26 -231.7374056068 0.853E-03 1.3833055437 0.0327649928 4754.7252 + 27 -231.7371303633 0.807E-03 1.3815243303 0.0327074337 4987.4122 + 29 -231.7371920053 0.754E-03 1.3815376664 0.0327246514 5041.9192 + 30 -231.7371867878 0.728E-03 1.3819137480 0.0327158534 5243.8101 + 31 -231.7371753437 0.704E-03 1.3820258637 0.0327093133 5905.7756 + 34 -231.7374339422 0.669E-03 1.3842038450 0.0327360113 6036.3714 + 36 -231.7376606279 0.651E-03 1.3864725919 0.0327538977 6135.0406 + 37 -231.7376690053 0.633E-03 1.3861589847 0.0327632330 6245.8232 + 38 -231.7376528610 0.616E-03 1.3865174538 0.0327514850 6305.3474 + 39 -231.7376950055 0.602E-03 1.3864033988 0.0327602699 6410.4262 + 40 -231.7377258833 0.587E-03 1.3865189019 0.0327639557 6586.6523 + 41 -231.7378980799 0.578E-03 1.3872381121 0.0328055879 6801.4192 + 42 -231.7378589947 0.565E-03 1.3863939633 0.0328044310 6804.7852 + 43 -231.7380690153 0.591E-03 1.3883334628 0.0328273187 7108.5652 + 45 -231.7380309444 0.565E-03 1.3882219970 0.0328170295 7843.9422 + 50 -231.7380118808 0.519E-03 1.3874877228 0.0328199946 7919.3703 + 51 -231.7381297006 0.522E-03 1.3881830950 0.0328380687 8128.9832 + 54 -231.7382404254 0.521E-03 1.3874929762 0.0328889765 9048.0683 + 58 -231.7384327263 0.506E-03 1.3888939113 0.0329217652 9294.6211 + 61 -231.7383994376 0.486E-03 1.3888081200 0.0329111622 9440.7816 + 64 -231.7385669674 0.477E-03 1.3896781465 0.0329417457 9766.1462 + 69 -231.7386379930 0.460E-03 1.3900728949 0.0329557927 9795.1567 + 71 -231.7387142001 0.436E-03 1.3902147849 0.0329694875 10045.3383 + 73 -231.7387918563 0.428E-03 1.3910902061 0.0329731858 10245.9245 + 74 -231.7388429328 0.425E-03 1.3914843608 0.0329785311 10346.0793 + 77 -231.7388131844 0.410E-03 1.3910975600 0.0329763621 10603.6725 + 78 -231.7388422686 0.406E-03 1.3912313909 0.0329832349 12278.8531 + 96 -231.7388858339 0.347E-03 1.3923345699 0.0329712014 12628.4589 + 97 -231.7388911936 0.344E-03 1.3926930640 0.0329660732 12796.8943 + 98 -231.7388082465 0.350E-03 1.3920630334 0.0329537959 12800.8892 + 100 -231.7388071171 0.343E-03 1.3918197875 0.0329565307 12915.2964 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20886.537744 s ] [ CPU TIME: 1483864.046249 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20886.539584 s ] [ CPU TIME: 1483864.178704 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7971695905873302 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.53920041 +# PT2 -0.19961359 0.00033675 +# rPT2 -0.19324518 0.00032601 +# +# E+PT2 -231.73881401 0.00033675 +# E+rPT2 -231.73244560 0.00032601 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.851830922784007E-003 + E = -231.539200413249 + Variance = 1.39197465898212 + PT norm = 0.181535343528937 + PT2 = -0.199613594350977 + rPT2 = -0.193245183679586 + E+PT2 = -231.738814007600 +/- 3.367518425971829E-004 + E+rPT2 = -231.732445596928 +/- 3.260082154660781E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.403708787159 + Vee = 278.787467842820 + Vecp = 0.000000000000000E+000 + T = 231.197221556551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2401 -231.76355982 + -0.2996 -231.77325993 + -0.3672 -231.77621437 + -0.4331 -231.78086183 + -0.4949 -231.78454383 + -0.5489 -231.78777990 + -0.5937 -231.79132526 + =========== =================== + +* Number of unique beta determinants 168604 +* Number of unique alpha determinants 168819 + +.. >>>>> [ RES MEM : 20.703087 GB ] [ VIRT MEM : 25.187538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21260.986088 s ] [ CPU TIME: 1509284.456265 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.508809670805931 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5392004294 0.005852 0.430E-02 + 2 -231.5672034658 0.001805 0.926E-04 + 3 -231.5673341079 0.001763 0.127E-04 + 4 -231.5673513240 0.001759 0.464E-06 + 5 -231.5673523181 0.001770 0.282E-07 + 6 -231.5673523717 0.001770 0.109E-08 + 7 -231.5673523742 0.001770 0.399E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.854416 GB ] [ VIRT MEM : 26.753967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23882.885909 s ] [ CPU TIME: 1687280.067197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.799854 GB ] [ VIRT MEM : 25.287647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23883.012525 s ] [ CPU TIME: 1687286.936575 s ] <<<<< .. + +* Energy of state 1 -231.5673523742106 +* S^2 of state 1 0.1769771772447646E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23907.125982 s ] [ CPU TIME: 1687641.007460 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23907.129275 s ] [ CPU TIME: 1687641.244091 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.5673523742106 + +.. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23908.082833 s ] [ CPU TIME: 1687692.815356 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23908.086087 s ] [ CPU TIME: 1687693.049489 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2511615 +* Number of fragmented tasks 84334 +* Number of threads for PT2 72 +* Memory (Gb) 31.23008709549904 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= diff --git a/benzene/cc-pvtz/benzene.scf.out b/benzene/cc-pvtz/benzene.scf.out index 36017dc..8f65782 100644 --- a/benzene/cc-pvtz/benzene.scf.out +++ b/benzene/cc-pvtz/benzene.scf.out @@ -1,4 +1,4 @@ -Date: 26/10/2020 21:56:03 +Date: 03/11/2020 15:21:54 =============== Quantum Package =============== @@ -9,75 +9,75 @@ Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene -Task server running : tcp://172.28.1.41:41279 +Task server running : tcp://172.28.0.231:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001222 s ] [ CPU TIME: 0.053478 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028502 s ] [ CPU TIME: 0.054464 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043436 s ] [ CPU TIME: 0.055204 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063537 s ] [ CPU TIME: 0.056036 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064147 s ] [ CPU TIME: 0.056484 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153883 s ] [ CPU TIME: 1.555666 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. -.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160924 s ] [ CPU TIME: 1.868184 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. -.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167432 s ] [ CPU TIME: 2.193672 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. -.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171262 s ] [ CPU TIME: 2.425865 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. -.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176158 s ] [ CPU TIME: 2.755127 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188815 s ] [ CPU TIME: 3.651759 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. -.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191829 s ] [ CPU TIME: 3.865807 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. -.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195268 s ] [ CPU TIME: 4.109994 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.198043 s ] [ CPU TIME: 4.304521 s ] <<<<< .. Nuclear Coordinates (Angstroms) @@ -86,171 +86,154 @@ Nuclear Coordinates (Angstroms) ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ -C 6.000000 0.000000 0.736881 0.000000 -C 6.000000 -0.638158 0.368441 0.000000 -C 6.000000 -0.638158 -0.368441 0.000000 -C 6.000000 0.000000 -0.736881 0.000000 -C 6.000000 0.638158 -0.368441 0.000000 -C 6.000000 0.638158 0.368441 0.000000 -H 1.000000 -1.133348 0.654339 0.000000 -H 1.000000 -1.133348 -0.654339 0.000000 -H 1.000000 0.000000 -1.308677 0.000000 -H 1.000000 1.133348 -0.654339 0.000000 -H 1.000000 1.133348 0.654339 0.000000 -H 1.000000 0.000000 1.308677 0.000000 +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210012 s ] [ CPU TIME: 5.159909 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. -.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021179 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239470 s ] [ CPU TIME: 7.267663 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. -.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.022682 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241728 s ] [ CPU TIME: 7.428787 s ] <<<<< .. * mo_num 264 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.391458 s ] [ CPU TIME: 18.020271 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. -.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.392267 s ] [ CPU TIME: 18.077686 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.393085 s ] [ CPU TIME: 18.135586 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.434909 s ] [ CPU TIME: 21.097590 s ] <<<<< .. AO map initialized : 1019283825 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.451549 s ] [ CPU TIME: 21.880449 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.452423 s ] [ CPU TIME: 21.942335 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: - Size of AO map : 6155.62860298157 MB - Number of AO integrals : 516392532 - cpu time : 8753.35238400000 s - wall time : 130.420612096786 s ( x 67.1163265013972 ) + Size of AO map : 5633.37448883057 MB + Number of AO integrals : 478282218 + cpu time : 7578.43018200000 s + wall time : 114.611888885498 s ( x 66.1225485042931 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. -.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.051048 GB ] [ VIRT MEM : 11.140545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.964030 s ] [ CPU TIME: 7736.640958 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. -.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.984115 s ] [ CPU TIME: 7738.081753 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.984609 s ] [ CPU TIME: 7738.117724 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. -.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.592162 s ] [ CPU TIME: 7768.436540 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.592522 s ] [ CPU TIME: 7768.463044 s ] <<<<< .. -* Nuclear repulsion energy 385.2770194060182 +* Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. -.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.066101 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.499895 s ] [ CPU TIME: 7905.445325 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. -.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.067211 GB ] [ VIRT MEM : 11.161465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.509589 s ] [ CPU TIME: 7906.141574 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. -.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.516871 s ] [ CPU TIME: 7906.664166 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. -.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.517689 s ] [ CPU TIME: 7906.722337 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. -.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.518502 s ] [ CPU TIME: 7906.781098 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.184914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.518914 s ] [ CPU TIME: 7906.810404 s ] <<<<< .. - Energy of the guess = -135.486896379862 + Energy of the guess = -207.129124433699 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ - 1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1 - 2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0 - 3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1 - 4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0 - 5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1 - 6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0 - 7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1 - 8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0 - 9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1 - 10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0 - 11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1 - 12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0 - 13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1 - 14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0 - 15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1 - 16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2 - 17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0 - 18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1 - 19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0 - 20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1 - 21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0 - 22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1 - 23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0 - 24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1 - 25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0 - 26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1 - 27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0 - 28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1 - 29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0 - 30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1 - 31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2 - 32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0 - 33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1 + 1 -229.7945713789 -22.6654469452 0.3952305151 0.0000000000 1 + 2 -230.5862277047 -0.7916563258 0.2361342087 0.0000000000 2 + 3 -230.7715284233 -0.1853007186 0.0389809207 0.0000000000 3 + 4 -230.7793288423 -0.0078004190 0.0086808963 0.0000000000 4 + 5 -230.7796953547 -0.0003665124 0.0010829777 0.0000000000 5 + 6 -230.7797019874 -0.0000066326 0.0004523693 0.0000000000 6 + 7 -230.7797023470 -0.0000003596 0.0003456573 0.0000000000 7 + 8 -230.7797024269 -0.0000000799 0.0003205321 0.0000000000 8 + 9 -230.7797027853 -0.0000003585 0.0003414669 0.5000000000 0 + 10 -230.7797028671 -0.0000000817 0.0000801771 0.2500000000 1 + 11 -230.7797029111 -0.0000000440 0.0000539393 0.1250000000 0 + 12 -230.7797029298 -0.0000000187 0.0000295029 0.0625000000 1 + 13 -230.7797029356 -0.0000000059 0.0000143004 0.0312500000 0 + 14 -230.7797029371 -0.0000000015 0.0000072976 0.0156250000 1 + 15 -230.7797029374 -0.0000000003 0.0000036169 0.0078125000 0 + 16 -230.7797029375 -0.0000000001 0.0000017613 0.0039062500 1 ==== ================ ================ ================ ================ -.. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.086002 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.469305 s ] [ CPU TIME: 10864.537109 s ] <<<<< .. MOs are now **Canonical** @@ -258,280 +241,280 @@ Eigenvalues ----------- ======== ================ - 1 -11.3053198787 - 2 -11.2339149902 - 3 -11.2339149836 - 4 -11.0907136544 - 5 -11.0907136523 - 6 -11.0187112723 - 7 -1.8180758615 - 8 -1.2586120632 - 9 -1.1833552884 - 10 -1.1833552876 - 11 -1.1489364865 - 12 -0.9876494664 - 13 -0.9876494626 - 14 -0.9065905699 - 15 -0.5647909124 - 16 -0.5647909072 - 17 -0.5638476740 - 18 -0.5638476661 - 19 -0.4963339905 - 20 -0.2972903656 - 21 -0.2972903546 - 22 0.1331956910 - 23 0.1485391023 - 24 0.1485391025 - 25 0.2037722460 - 26 0.2037722463 - 27 0.2481380928 - 28 0.2775924992 - 29 0.2997177977 - 30 0.3592156870 - 31 0.3592156870 - 32 0.3610618736 - 33 0.3610618746 - 34 0.4182240674 - 35 0.4707871592 - 36 0.4707871611 - 37 0.5003527059 - 38 0.5003527100 - 39 0.5331316803 - 40 0.5389754161 - 41 0.5389754163 - 42 0.5925344431 - 43 0.6108495545 - 44 0.6262593959 - 45 0.6262593965 - 46 0.6475109663 - 47 0.6475109697 - 48 0.7080618479 - 49 0.7080618517 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4.5148195363 + 213 4.5421004769 + 214 4.5421004915 + 215 4.5786738344 + 216 4.6696021840 + 217 4.6696022868 + 218 4.6776986730 + 219 4.6776987759 + 220 4.6813939496 + 221 4.6813939557 + 222 4.6876557571 + 223 4.6876558212 + 224 4.8898347928 + 225 4.9028885193 + 226 4.9028885726 + 227 5.0012873930 + 228 5.0682853333 + 229 5.0692219120 + 230 5.0692219131 + 231 5.1142309056 + 232 5.1142309392 + 233 5.1269318979 + 234 5.1269320688 + 235 5.1801755895 + 236 5.2731650460 + 237 5.3284716287 + 238 5.3790353429 + 239 5.3834976277 + 240 5.3834978275 + 241 5.3882831872 + 242 5.4281986479 + 243 5.4281987004 + 244 5.5410379789 + 245 5.5410380638 + 246 5.7460833144 + 247 5.7460833438 + 248 5.8263885795 + 249 6.0814802634 + 250 6.0814802688 + 251 6.1055731090 + 252 6.2798025629 + 253 6.2798026402 + 254 6.3781513005 + 255 6.5298509102 + 256 6.5298509340 + 257 6.8710328340 + 258 7.3493880341 + 259 9.4661543343 + 260 13.1055579714 + 261 13.1055581011 + 262 13.6327598910 + 263 13.6327599828 + 264 16.2678475625 ======== ================ -.. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.086624 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.493027 s ] [ CPU TIME: 10866.241130 s ] <<<<< .. -* SCF energy -217.3053477136402 +* SCF energy -230.7797029374861 -.. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.086632 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.986903 s ] [ CPU TIME: 10894.762006 s ] <<<<< .. -Wall time: 0:04:11 +Wall time: 0:03:02 diff --git a/benzene/cc-pvtz/benzene.xyz b/benzene/cc-pvtz/benzene.xyz index 08d5f47..6c58557 100644 --- a/benzene/cc-pvtz/benzene.xyz +++ b/benzene/cc-pvtz/benzene.xyz @@ -1,14 +1,14 @@ 12 -C 0.00000000 1.39250319 0.00000000 -C -1.20594314 0.69625160 0.00000000 -C -1.20594314 -0.69625160 0.00000000 -C 0.00000000 -1.39250319 0.00000000 -C 1.20594314 -0.69625160 0.00000000 -C 1.20594314 0.69625160 0.00000000 -H -2.14171677 1.23652075 0.00000000 -H -2.14171677 -1.23652075 0.00000000 -H 0.00000000 -2.47304151 0.00000000 -H 2.14171677 -1.23652075 0.00000000 -H 2.14171677 1.23652075 0.00000000 -H 0.00000000 2.47304151 0.00000000 +C 0.00000000 2.63144965 0.00000000 +C -2.27890225 1.31572483 0.00000000 +C -2.27890225 -1.31572483 0.00000000 +C 0.00000000 -2.63144965 0.00000000 +C 2.27890225 -1.31572483 0.00000000 +C 2.27890225 1.31572483 0.00000000 +H -4.04725813 2.33668557 0.00000000 +H -4.04725813 -2.33668557 0.00000000 +H -0.00000000 -4.67337115 0.00000000 +H 4.04725813 -2.33668557 0.00000000 +H 4.04725813 2.33668557 0.00000000 +H 0.00000000 4.67337115 0.00000000 diff --git a/benzene/cc-pvtz/slurm-486690.out b/benzene/cc-pvtz/slurm-486690.out deleted file mode 100644 index b06a07e..0000000 --- a/benzene/cc-pvtz/slurm-486690.out +++ /dev/null @@ -1,50874 +0,0 @@ -+ INPUT=benzene -+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc -++ QP_ROOT=/NOT/FOUND -++ case "$(ps -p $$ -ocomm=)" in -+++ ps -p 51535 -ocomm= -+++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' -++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 -+++ cd /users/p18005/loos/tmpdir/qp2 -+++ pwd -P -++ export QP_ROOT=/tmpdir/loos/qp2 -++ QP_ROOT=/tmpdir/loos/qp2 -++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz -++ cd /tmpdir/loos/qp2/etc -++ for SCRIPT in '*.rc' -++ source 00.qp_root.rc -+++ export QP_ROOT=/tmpdir/loos/qp2 -+++ QP_ROOT=/tmpdir/loos/qp2 -++ for SCRIPT in '*.rc' -++ source autocomplete.rc -++++ ps -p 51535 -ocomm= -+++ [[ slurm_script == \z\s\h ]] -++ for SCRIPT in '*.rc' -++ source configure.rc -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 51535 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ complete -F _configure_Complete configure -++ for SCRIPT in '*.rc' -++ source ezfio.rc -+++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -+++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 51535 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -++ for SCRIPT in '*.rc' -++ source irpf90.rc -+++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -+++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -+++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -+++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -+++ source /tmpdir/loos/qp2/etc/autocomplete.rc -+++++ ps -p 51535 -ocomm= -++++ [[ slurm_script == \z\s\h ]] -+++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja -+++ NINJA=/tmpdir/loos/qp2/bin/ninja -++ for SCRIPT in '*.rc' -++ source ocaml.rc -+++ [[ -z /tmpdir/loos/qp2/external/opam ]] -+++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh -++ 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/loos/qp2/external/ezfio -++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 51535 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc -+++ source irpf90.rc -++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 -++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 51535 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja -++++ NINJA=/tmpdir/loos/qp2/bin/ninja -+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc -+++ source ocaml.rc -++++ [[ -z /tmpdir/loos/qp2/external/opam ]] -++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python -+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile -++++ eval 'value_1=${PYTHONPATH}' -+++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] -++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -+++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -+++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: -++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml -++++ eval 'value_1=${PATH}' -+++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] -++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -+++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin -++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib -++++ eval 'value_1=${LD_LIBRARY_PATH}' -+++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib -++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] -++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib -+++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib -+++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib -++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 -++++ eval 'value_1=${LIBRARY_PATH}' -+++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/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/loos/qp2/include -++++ eval 'value_1=${C_INCLUDE_PATH}' -+++++ value_1=/tmpdir/loos/qp2/include: -++++ [[ -z /tmpdir/loos/qp2/include: ]] -++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -+++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -+++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: -++ for SCRIPT in '*.rc' -++ source qp.rc -++++ ps -p 51535 -ocomm= -+++ [[ slurm_script == \z\s\h ]] -+++ source /tmpdir/loos/qp2/etc/ezfio.rc -++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio -++++ source /tmpdir/loos/qp2/etc/autocomplete.rc -++++++ ps -p 51535 -ocomm= -+++++ [[ slurm_script == \z\s\h ]] -++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh -+++ complete -F _qp_Complete qp -++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz -++ [[ -z /tmpdir/loos/qp2 ]] -+ set -e -+ qp set_file benzene -+ case $1 in -+ [[ -d benzene ]] -+ ezfio set_file benzene -+ case $1 in -+ shift -+ _ezfio_set_file benzene -+ _require_first_argument benzene -+ [[ -z benzene ]] -+ return 0 -+ [[ ! -d benzene ]] -+ export EZFIO_FILE=benzene -+ EZFIO_FILE=benzene -+ _ezfio_info 'Set file benzene' -+ : -+ 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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _require_first_argument determinants s2_eig False -+ [[ -z determinants ]] -+ return 0 -+ _require_second_argument determinants s2_eig False -+ [[ -z s2_eig ]] -+ [[ -z False ]] -+ _ezfio_py set determinants s2_eig -+ echo False -+ python2 /tmpdir/loos/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 benzene ]] -+ [[ ! -d benzene ]] -+ _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/loos/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_$@' benzene -++ qp_run scf benzene - 0.00 % in 4 seconds -22.52 % in 14 seconds -33.67 % in 24 seconds -39.80 % in 34 seconds -47.55 % in 44 seconds -54.91 % in 54 seconds -61.82 % in 64 seconds -68.51 % in 74 seconds -74.51 % in 84 seconds -80.43 % in 94 seconds -86.19 % in 104 seconds -90.93 % in 114 seconds -96.81 % in 124 seconds - + unset COMMAND -+ qp set_frozen_core -+ case $1 in -+ which qp_set_frozen_core -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_set_frozen_core benzene -+ unset COMMAND -+ qp run fci -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run fci benzene - 0.00 % in 3 seconds -22.31 % in 13 seconds -33.29 % in 23 seconds -39.47 % in 33 seconds -47.32 % in 43 seconds -54.56 % in 53 seconds -61.50 % in 63 seconds -68.08 % in 73 seconds -74.09 % in 83 seconds -80.01 % in 93 seconds -85.71 % in 103 seconds -90.62 % in 113 seconds -96.43 % in 123 seconds - 50.00 % in 20 seconds - 16.67 % in 10 seconds - 9.09 % in 10 seconds - 4.76 % in 10 seconds - 2.44 % in 11 seconds - 1.23 % in 15 seconds -88.89 % in 28 seconds - 0.62 % in 16 seconds -44.10 % in 26 seconds -56.52 % in 36 seconds -89.44 % in 46 seconds - 0.31 % in 16 seconds -20.56 % in 26 seconds -26.17 % in 36 seconds -42.68 % in 46 seconds -52.65 % in 56 seconds -66.04 % in 66 seconds -78.19 % in 76 seconds -94.39 % in 86 seconds - 0.16 % in 17 seconds - 9.52 % in 27 seconds -11.39 % in 37 seconds -20.44 % in 47 seconds -23.87 % in 57 seconds -31.20 % in 68 seconds -35.73 % in 78 seconds -43.68 % in 88 seconds -49.30 % in 98 seconds -55.23 % in 108 seconds -62.71 % in 118 seconds -67.24 % in 128 seconds -74.41 % in 138 seconds -78.78 % in 148 seconds -87.68 % in 158 seconds -93.29 % in 168 seconds - 0.08 % in 16 seconds - 4.76 % in 26 seconds - 6.01 % in 36 seconds - 9.99 % in 47 seconds -12.26 % in 57 seconds -15.30 % in 67 seconds -17.72 % in 77 seconds -21.16 % in 87 seconds -25.14 % in 97 seconds - 0.04 % in 17 seconds - 2.23 % in 27 seconds - 3.12 % in 37 seconds - 4.72 % in 47 seconds - 6.01 % in 57 seconds - 7.30 % in 68 seconds - 8.79 % in 78 seconds - 9.80 % in 88 seconds -11.52 % in 98 seconds -12.65 % in 108 seconds -14.21 % in 118 seconds -15.66 % in 128 seconds -16.99 % in 138 seconds -18.39 % in 148 seconds -19.68 % in 158 seconds -21.36 % in 168 seconds - 0.02 % in 15 seconds - 0.88 % in 25 seconds - 1.25 % in 35 seconds - 1.91 % in 45 seconds - 2.83 % in 55 seconds - 3.22 % in 65 seconds - 3.89 % in 75 seconds - 4.63 % in 87 seconds - 5.39 % in 97 seconds - 5.99 % in 107 seconds - 6.56 % in 117 seconds - 7.15 % in 127 seconds - 7.81 % in 137 seconds - 8.47 % in 147 seconds - 9.00 % in 157 seconds - 9.74 % in 167 seconds -10.43 % in 177 seconds -11.15 % in 187 seconds -11.76 % in 198 seconds -12.52 % in 208 seconds -13.14 % in 218 seconds -13.71 % in 228 seconds -14.33 % in 238 seconds -15.08 % in 248 seconds -15.70 % in 258 seconds -16.29 % in 268 seconds -17.03 % in 278 seconds -17.75 % in 288 seconds -18.43 % in 298 seconds -18.94 % in 308 seconds -19.63 % in 318 seconds -20.29 % in 328 seconds -20.84 % in 339 seconds - 0.01 % in 9 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256873 seconds -13.57 % in 256883 seconds -13.57 % in 256893 seconds -13.57 % in 256903 seconds -13.57 % in 256913 seconds -13.57 % in 256923 seconds -13.57 % in 256933 seconds -13.57 % in 256943 seconds -13.58 % in 256956 seconds -13.58 % in 256966 seconds -13.58 % in 256976 seconds -13.58 % in 256987 seconds -13.58 % in 257004 seconds -13.58 % in 257014 seconds -13.58 % in 257024 seconds -13.58 % in 257067 seconds -13.59 % in 257077 seconds -13.59 % in 257089 seconds -13.59 % in 257110 seconds - + unset COMMAND -+ qp run save_natorb -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run save_natorb benzene -+ unset COMMAND -+ qp set determinants n_det_max 1e8 -+ case $1 in -+ ezfio set determinants n_det_max 1e8 -+ case $1 in -+ shift -+ _ezfio_set determinants n_det_max 1e8 -+ _require_ezfio_file -+ [[ -z benzene ]] -+ [[ ! -d benzene ]] -+ _require_first_argument determinants n_det_max 1e8 -+ [[ -z determinants ]] -+ return 0 -+ _require_second_argument determinants n_det_max 1e8 -+ [[ -z n_det_max ]] -+ [[ -z 1e8 ]] -+ echo 1e8 -+ _ezfio_py set determinants n_det_max -+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max -+ return 0 -+ qp run fci -+ case $1 in -+ which qp_run -+ [[ 0 -eq 0 ]] -+ COMMAND='qp_$@' -+ eval 'qp_$@' benzene -++ qp_run fci benzene - 0.00 % in 4 seconds -22.57 % in 14 seconds -33.67 % in 24 seconds -39.76 % in 34 seconds -47.49 % in 44 seconds -54.81 % in 54 seconds -61.70 % in 64 seconds -68.33 % in 74 seconds -74.31 % in 84 seconds -80.20 % in 94 seconds -85.96 % in 104 seconds -90.73 % in 114 seconds -96.61 % in 124 seconds - 50.00 % in 23 seconds - 16.67 % in 11 seconds - 9.09 % in 11 seconds - 4.76 % in 12 seconds - 2.44 % in 13 seconds - 1.23 % in 20 seconds -88.89 % in 32 seconds - 0.62 % in 20 seconds -44.10 % in 31 seconds -44.72 % in 41 seconds -89.44 % in 53 seconds - 0.31 % in 20 seconds -22.12 % in 40 seconds -44.55 % in 61 seconds -66.98 % in 82 seconds -89.41 % in 96 seconds - 0.16 % in 20 seconds -11.08 % in 43 seconds -22.15 % in 57 seconds -26.37 % in 67 seconds -33.39 % in 78 seconds -35.73 % in 88 seconds -44.62 % in 100 seconds -50.55 % in 110 seconds -55.85 % in 122 seconds -63.18 % in 132 seconds -67.08 % in 142 seconds -73.48 % in 152 seconds -78.32 % in 163 seconds -85.18 % in 173 seconds -89.70 % in 187 seconds - 0.08 % in 18 seconds - 4.76 % in 28 seconds - 5.54 % in 41 seconds - 9.60 % in 51 seconds -11.16 % in 61 seconds -14.21 % in 71 seconds -16.78 % in 81 seconds -19.05 % in 91 seconds -21.78 % in 101 seconds -25.76 % in 111 seconds - 0.04 % in 18 seconds - 2.15 % in 28 seconds - 2.81 % in 39 seconds - 4.76 % in 49 seconds - 5.43 % in 59 seconds - 6.05 % in 69 seconds - 8.12 % in 79 seconds - 8.28 % in 90 seconds -10.66 % in 100 seconds -10.93 % in 110 seconds -13.12 % in 122 seconds -13.59 % in 132 seconds -15.70 % in 142 seconds -16.13 % in 152 seconds -18.04 % in 162 seconds -18.78 % in 173 seconds 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in 108 seconds - 3.15 % in 119 seconds - 3.42 % in 129 seconds - 3.69 % in 139 seconds - 4.09 % in 149 seconds - 4.36 % in 159 seconds - 4.62 % in 169 seconds - 4.90 % in 179 seconds - 5.14 % in 189 seconds - 5.44 % in 199 seconds - 5.78 % in 210 seconds - 6.16 % in 220 seconds - 6.37 % in 230 seconds - 6.58 % in 240 seconds - 7.01 % in 250 seconds - 7.30 % in 260 seconds - 7.56 % in 270 seconds - 7.86 % in 280 seconds - 8.14 % in 290 seconds - 8.47 % in 301 seconds - 8.75 % in 311 seconds - 9.19 % in 322 seconds - 9.39 % in 332 seconds - 9.65 % in 343 seconds - 9.74 % in 370 seconds - 0.00 % in 8 seconds - 0.20 % in 18 seconds - 0.30 % in 28 seconds - 0.39 % in 38 seconds - 0.55 % in 49 seconds - 0.65 % in 59 seconds - 0.86 % in 69 seconds - 0.97 % in 80 seconds - 1.12 % in 90 seconds - 1.26 % in 100 seconds - 1.45 % in 110 seconds - 1.60 % in 120 seconds - 1.75 % in 130 seconds - 1.91 % in 141 seconds - 2.02 % in 151 seconds - 2.22 % in 161 seconds - 2.35 % in 171 seconds - 2.51 % in 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autocomplete.rc +++++ ps -p 15729 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 15729 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 15729 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 15729 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ 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/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 15729 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 15729 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/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/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/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:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/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 +++++ [[ -z /tmpdir/loos/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 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/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 ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/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 ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/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 +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 15729 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 15729 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file benzene ++ case $1 in ++ [[ -d benzene ]] ++ ezfio set_file benzene ++ case $1 in ++ shift ++ _ezfio_set_file benzene ++ _require_first_argument benzene ++ [[ -z benzene ]] ++ return 0 ++ [[ ! -d benzene ]] ++ export EZFIO_FILE=benzene ++ EZFIO_FILE=benzene ++ _ezfio_info 'Set file benzene' ++ : ++ 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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/loos/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 benzene ]] ++ [[ ! -d benzene ]] ++ _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/loos/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_$@' benzene +++ qp_run scf benzene + 0.00 % in 3 seconds +22.81 % in 13 seconds +34.09 % in 23 seconds +40.88 % in 33 seconds +48.57 % in 43 seconds +56.58 % in 53 seconds +64.34 % in 63 seconds +72.23 % in 73 seconds +79.29 % in 83 seconds +86.24 % in 93 seconds +92.78 % in 103 seconds +99.41 % in 113 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_set_frozen_core benzene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run fci benzene + 0.00 % in 3 seconds +22.39 % in 13 seconds +33.88 % in 23 seconds +40.55 % in 33 seconds +48.21 % in 43 seconds +56.35 % in 53 seconds +64.10 % in 63 seconds +71.72 % in 73 seconds +78.83 % in 83 seconds +85.77 % in 93 seconds +92.23 % in 103 seconds +98.87 % in 113 seconds + 50.00 % in 19 seconds + 16.67 % in 10 seconds + 9.09 % in 10 seconds + 4.76 % in 9 seconds + 2.44 % in 10 seconds + 1.23 % in 15 seconds +88.89 % in 25 seconds + 0.62 % in 15 seconds +44.72 % in 31 seconds +89.44 % in 42 seconds + 0.31 % in 15 seconds +22.12 % in 29 seconds +42.37 % in 39 seconds +45.48 % in 49 seconds +66.98 % in 62 seconds +89.10 % in 72 seconds + 0.16 % in 15 seconds +10.30 % in 25 seconds +12.64 % in 35 seconds +21.68 % in 45 seconds +27.93 % in 55 seconds +33.39 % in 65 seconds +42.75 % in 75 seconds +45.87 % in 85 seconds +55.07 % in 95 seconds +63.34 % in 105 seconds +66.61 % in 115 seconds +76.91 % in 125 seconds +83.62 % in 135 seconds +88.46 % in 145 seconds +99.69 % in 157 seconds + 0.08 % in 15 seconds + 4.53 % in 25 seconds + 6.64 % in 35 seconds +10.69 % in 45 seconds +12.88 % in 55 seconds +16.55 % in 65 seconds +20.45 % in 75 seconds +22.33 % in 85 seconds +27.17 % in 95 seconds + 0.04 % in 15 seconds + 1.84 % in 25 seconds + 2.97 % in 35 seconds + 4.53 % in 45 seconds + 6.87 % in 55 seconds + 7.26 % in 65 seconds + 9.80 % in 75 seconds +10.07 % in 85 seconds +12.73 % in 97 seconds +14.49 % in 107 seconds +15.58 % in 117 seconds +17.88 % in 127 seconds +18.31 % in 137 seconds +20.81 % in 148 seconds + 0.02 % in 15 seconds + 0.72 % in 25 seconds + 1.27 % in 35 seconds + 2.30 % in 45 seconds + 2.48 % in 55 seconds + 3.69 % in 65 seconds + 4.16 % in 75 seconds + 4.82 % in 85 seconds + 5.70 % in 95 seconds + 6.11 % in 105 seconds + 7.24 % in 115 seconds + 7.71 % in 125 seconds + 8.53 % in 135 seconds + 9.20 % in 145 seconds + 9.82 % in 155 seconds +10.68 % in 165 seconds +11.19 % in 175 seconds +12.20 % in 185 seconds +12.77 % in 195 seconds +13.53 % in 205 seconds +14.24 % in 215 seconds +14.86 % in 225 seconds +15.90 % in 235 seconds +16.62 % in 245 seconds +17.30 % in 255 seconds +18.14 % in 265 seconds +18.73 % in 275 seconds +19.74 % in 286 seconds +20.39 % in 296 seconds + 0.01 % in 12 seconds + 0.52 % in 22 seconds + 0.67 % in 34 seconds + 1.27 % in 45 seconds + 1.44 % in 56 seconds + 1.92 % in 66 seconds + 2.35 % in 76 seconds + 2.66 % in 86 seconds + 3.15 % in 96 seconds + 3.52 % in 106 seconds + 3.77 % in 116 seconds + 4.30 % in 126 seconds + 4.64 % in 136 seconds + 4.94 % in 146 seconds + 5.52 % in 156 seconds + 5.79 % in 166 seconds + 6.04 % in 176 seconds + 6.72 % in 186 seconds + 7.00 % in 196 seconds + 7.19 % in 206 seconds + 7.89 % in 217 seconds + 8.14 % in 227 seconds + 8.52 % in 237 seconds + 9.00 % in 248 seconds + 9.17 % in 258 seconds + 9.65 % in 268 seconds +10.12 % in 278 seconds +10.30 % in 288 seconds +10.69 % in 298 seconds +11.20 % in 308 seconds +11.25 % in 319 seconds +11.29 % in 343 seconds + 0.00 % in 7 seconds + 0.20 % in 18 seconds + 0.33 % in 28 seconds + 0.54 % in 39 seconds + 0.71 % in 49 seconds + 0.89 % in 59 seconds + 1.01 % in 69 seconds + 1.21 % in 79 seconds + 1.38 % in 89 seconds + 1.62 % in 99 seconds + 1.80 % in 109 seconds + 2.04 % in 119 seconds + 2.21 % in 129 seconds + 2.44 % in 139 seconds + 2.63 % in 149 seconds + 2.80 % in 159 seconds + 2.98 % in 169 seconds + 3.23 % in 179 seconds + 3.37 % in 189 seconds + 3.64 % in 199 seconds + 3.83 % in 210 seconds + 4.06 % in 221 seconds + 4.17 % in 231 seconds + 4.44 % in 241 seconds + 4.62 % in 251 seconds + 4.83 % in 261 seconds + 5.08 % in 272 seconds + 5.28 % in 282 seconds + 5.43 % in 292 seconds + 5.68 % in 303 seconds + 5.77 % in 313 seconds + 6.02 % in 323 seconds + 6.15 % in 333 seconds + 6.30 % in 345 seconds + 6.63 % in 355 seconds + 6.84 % in 365 seconds + 6.99 % in 376 seconds + 7.27 % in 388 seconds + 7.30 % in 399 seconds + 7.47 % in 409 seconds + 7.53 % in 421 seconds + 7.55 % in 455 seconds + 0.00 % in 6 seconds + 0.06 % in 16 seconds + 0.15 % in 26 seconds + 0.26 % in 36 seconds + 0.32 % in 49 seconds + 0.41 % in 59 seconds + 0.50 % in 69 seconds + 0.63 % in 79 seconds + 0.71 % in 89 seconds + 0.81 % in 99 seconds + 0.90 % in 109 seconds + 1.01 % in 121 seconds + 1.12 % in 131 seconds + 1.20 % in 141 seconds + 1.27 % in 151 seconds + 1.38 % in 161 seconds + 1.50 % in 171 seconds + 1.60 % in 181 seconds + 1.67 % in 191 seconds + 1.78 % in 201 seconds + 1.88 % in 211 seconds + 2.02 % in 221 seconds + 2.11 % in 232 seconds + 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seconds + 0.04 % in 1173 seconds + 0.05 % in 1183 seconds + 0.05 % in 1193 seconds + 0.05 % in 1203 seconds + 0.06 % in 1213 seconds + 0.07 % in 1223 seconds + 0.07 % in 1233 seconds + 0.08 % in 1243 seconds + 0.08 % in 1253 seconds + 0.09 % in 1263 seconds + 0.09 % in 1273 seconds + 0.10 % in 1283 seconds + 0.11 % in 1293 seconds + 0.12 % in 1304 seconds + 0.13 % in 1314 seconds + 0.14 % in 1324 seconds + 0.15 % in 1334 seconds + 0.16 % in 1345 seconds diff --git a/furan/cc-pvtz/furan.nofci.out b/furan/cc-pvtz/furan.nofci.out index 654e343..aa33398 100644 --- a/furan/cc-pvtz/furan.nofci.out +++ b/furan/cc-pvtz/furan.nofci.out @@ -4566,3 +4566,5 @@ Iter Energy S^2 Residual 4 -229.4979574323 0.012242 0.247E-05 5 -229.4979662427 0.012266 0.464E-06 6 -229.4979678977 0.012259 0.863E-07 + 7 -229.4979682326 0.012254 0.203E-07 + 8 -229.4979683151 0.012251 0.542E-08 diff --git a/furan/cc-pvtz/slurm-485509.out b/furan/cc-pvtz/slurm-485509.out index fb94bb5..b3d4a9f 100644 --- a/furan/cc-pvtz/slurm-485509.out +++ b/furan/cc-pvtz/slurm-485509.out @@ -56981,3 +56981,1348 @@ 12.29 % in 10040 seconds 12.38 % in 10095 seconds 12.48 % in 10148 seconds +12.57 % in 10205 seconds +12.67 % in 10264 seconds +12.76 % in 10295 seconds +12.86 % in 10307 seconds +13.05 % in 10323 seconds +13.24 % in 10339 seconds +13.43 % in 10351 seconds +13.62 % in 10368 seconds +13.81 % in 10391 seconds +13.90 % in 10436 seconds +14.00 % in 10479 seconds +14.10 % in 10503 seconds +14.19 % in 10569 seconds +14.29 % in 10618 seconds +14.38 % in 10662 seconds +14.48 % in 10730 seconds +14.57 % in 10788 seconds +14.67 % in 10846 seconds +14.76 % in 10903 seconds +14.86 % in 10955 seconds +14.95 % in 10989 seconds +15.05 % in 10999 seconds +15.24 % in 11013 seconds +15.43 % in 11029 seconds +15.62 % in 11043 seconds +15.81 % in 11053 seconds +16.00 % in 11066 seconds +16.19 % in 11109 seconds +16.29 % in 11157 seconds +16.38 % in 11192 seconds +16.48 % in 11227 seconds +16.57 % in 11267 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seconds +99.43 % in 26119 seconds +99.62 % in 26135 seconds +99.71 % in 26145 seconds +99.90 % in 26155 seconds + 0.10 % in 68 seconds + 0.19 % in 122 seconds + 0.29 % in 180 seconds + 0.38 % in 250 seconds + 0.48 % in 309 seconds + 0.57 % in 365 seconds + 0.67 % in 427 seconds + 0.76 % in 484 seconds + 0.86 % in 539 seconds + 0.95 % in 596 seconds + 1.05 % in 656 seconds + 1.14 % in 714 seconds + 1.24 % in 773 seconds + 1.33 % in 830 seconds + 1.43 % in 892 seconds + 1.52 % in 959 seconds + 1.62 % in 1016 seconds + 1.71 % in 1075 seconds + 1.81 % in 1135 seconds + 1.90 % in 1191 seconds + 2.00 % in 1254 seconds + 2.10 % in 1310 seconds + 2.19 % in 1365 seconds + 2.29 % in 1427 seconds + 2.38 % in 1484 seconds + 2.48 % in 1542 seconds + 2.57 % in 1682 seconds + 2.67 % in 1930 seconds + 2.76 % in 2173 seconds + 2.86 % in 2418 seconds + 2.95 % in 2663 seconds + 3.05 % in 2898 seconds + 3.14 % in 3137 seconds + 3.24 % in 3377 seconds + 3.33 % in 3634 seconds + 3.43 % in 3871 seconds + 3.52 % in 4116 seconds + 3.62 % in 4354 seconds