701 lines
35 KiB
Plaintext
701 lines
35 KiB
Plaintext
Master : irene5547
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Slaves : irene6105,irene6107,irene6116,irene6077,irene6108,irene6091,irene6100,irene5551,irene6106
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform benzene_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 26/06/2021 19:03:54
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : benzene_opt
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Task server running : tcp://10.131.10.146:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000290 s ] [ CPU TIME: 0.045511 s ] <<<<< ..
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* mo_num 114
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MO map initialized: 21487290
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.154714 s ] [ CPU TIME: 9.905673 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174327 s ] [ CPU TIME: 12.398749 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192613 s ] [ CPU TIME: 14.721100 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294711 s ] [ CPU TIME: 27.687444 s ] <<<<< ..
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AO map initialized : 26357430
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.299626 s ] [ CPU TIME: 28.303816 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.300531 s ] [ CPU TIME: 28.418725 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304966 s ] [ CPU TIME: 28.954462 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.305812 s ] [ CPU TIME: 29.060545 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.311019 s ] [ CPU TIME: 29.660908 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.319043 s ] [ CPU TIME: 30.618782 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.325779 s ] [ CPU TIME: 31.473358 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.416812 s ] [ CPU TIME: 43.025514 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.503701 s ] [ CPU TIME: 49.619468 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.509729 s ] [ CPU TIME: 50.392729 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022583 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.542874 s ] [ CPU TIME: 54.604128 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022594 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.575966 s ] [ CPU TIME: 58.807619 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022617 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.670106 s ] [ CPU TIME: 70.763881 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 508.906563000000 s
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wall time : 4.30755805969238 s ( x 118.142705437229 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205109 GB ] [ VIRT MEM : 9.047497 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.603993 s ] [ CPU TIME: 536.646781 s ] <<<<< ..
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Read mo_coef
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Buffers : 51.06487 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.706316 s ] [ CPU TIME: 547.073499 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.707217 s ] [ CPU TIME: 547.192230 s ] <<<<< ..
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10.00000 % in 4.34309101104736 s 409.820396423340 MB
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Molecular integrals provided:
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Size of MO map 409.815208435059 MB
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Number of MO integrals: 21481398
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cpu time : 576.088666000000 s
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wall time : 5.81847596168518 s ( x 99.0102339158156 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.462087 s ] [ CPU TIME: 1117.913890 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.463647 s ] [ CPU TIME: 1118.116612 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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Starting slaves
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.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.507304 s ] [ CPU TIME: 1123.661516 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.508290 s ] [ CPU TIME: 1123.786392 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 6.451347 GB ] [ VIRT MEM : 15.313026 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 366.645327 s ] [ CPU TIME: 4303.362615 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 7.701569 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.063690 s ] [ CPU TIME: 5121.514876 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.064458 s ] [ CPU TIME: 5121.515199 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.065221 s ] [ CPU TIME: 5121.515460 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3441296
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* Number of unique beta determinants 3438656
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.054879 s ] [ CPU TIME: 9544.352909 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.056140 s ] [ CPU TIME: 9544.422479 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.066094 s ] [ CPU TIME: 9544.930637 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.318714 s ] [ CPU TIME: 9576.931724 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.326942 s ] [ CPU TIME: 9577.982646 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 21.638897 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 548.477523 s ] [ CPU TIME: 9597.257784 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5192.611402 s ] [ CPU TIME: 15673.517926 s ] <<<<< ..
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.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5192.611575 s ] [ CPU TIME: 15673.518072 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5192.631970 s ] [ CPU TIME: 15673.518465 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 25.764950 GB ] [ VIRT MEM : 35.338943 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5197.186950 s ] [ CPU TIME: 15702.268222 s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.766499 GB ] [ VIRT MEM : 35.339077 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5197.711367 s ] [ CPU TIME: 15719.068084 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.336085 s ] [ CPU TIME: 15865.781083 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.353098 s ] [ CPU TIME: 15865.781437 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.373877 s ] [ CPU TIME: 15865.781946 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.383008 s ] [ CPU TIME: 15865.782271 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.396470 s ] [ CPU TIME: 15865.782685 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.406220 s ] [ CPU TIME: 15865.783044 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.440947 s ] [ CPU TIME: 15865.783402 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.445994 s ] [ CPU TIME: 15865.783722 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.493167 s ] [ CPU TIME: 15871.742292 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.519306 s ] [ CPU TIME: 15875.064346 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5214.632265 s ] [ CPU TIME: 15889.410846 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 30.730400 GB ] [ VIRT MEM : 40.229816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5215.431149 s ] [ CPU TIME: 15892.133330 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5216.353460 s ] [ CPU TIME: 16010.035153 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5216.389335 s ] [ CPU TIME: 16014.594863 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5216.413216 s ] [ CPU TIME: 16017.627335 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5216.413442 s ] [ CPU TIME: 16017.660447 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 135.5632792450488
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -231.5337886862 0.002779 0.115E-02
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1 -231.5411911611 0.002356 0.411E-04
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2 -231.5413142923 0.002361 0.521E-05
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3 -231.5413325356 0.002372 0.117E-05
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4 -231.5413376945 0.002374 0.271E-06
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5 -231.5413388094 0.002371 0.577E-07
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6 -231.5413390489 0.002370 0.150E-07
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7 -231.5413391101 0.002369 0.407E-08
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8 -231.5413391261 0.002369 0.111E-08
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9 -231.5413391304 0.002369 0.287E-09
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10 -231.5413391315 0.002369 0.729E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 118.960220 GB ] [ VIRT MEM : 146.039658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48249.975516 s ] [ CPU TIME: 84442.537152 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.835297 GB ] [ VIRT MEM : 42.912197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48257.936680 s ] [ CPU TIME: 84450.455415 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -231.5413391315246
|
|
* S^2 of state 1 0.2368812230722867E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 27.657413 GB ] [ VIRT MEM : 39.669209 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48864.686231 s ] [ CPU TIME: 88923.093066 s ] <<<<< ..
|
|
|
|
* Number of generators 83885823
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.094978 GB ] [ VIRT MEM : 43.108185 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48867.852663 s ] [ CPU TIME: 88926.177218 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48868.771850 s ] [ CPU TIME: 89043.480881 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48868.815400 s ] [ CPU TIME: 89047.060788 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.726467 GB ] [ VIRT MEM : 43.743240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48921.317471 s ] [ CPU TIME: 89680.494599 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885823
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.992359 GB ] [ VIRT MEM : 54.994732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48927.279039 s ] [ CPU TIME: 89714.094167 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -231.5413391315246
|
|
|
|
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49002.743102 s ] [ CPU TIME: 96856.288038 s ] <<<<< ..
|
|
|
|
* Number of generators 83885823
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49004.561746 s ] [ CPU TIME: 96858.106345 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885823
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84595515
|
|
* Number of fragmented tasks 14293
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 81.96722262803465
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 108
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109 110 111 112 113 114
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 94.920303 GB ] [ VIRT MEM : 127.435661 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49250.155516 s ] [ CPU TIME: 102589.094996 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 127.918034 GB ] [ VIRT MEM : 140.954643 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49274.055078 s ] [ CPU TIME: 104562.573528 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 127.921581 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49274.058980 s ] [ CPU TIME: 104562.620884 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 127.923180 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49274.061354 s ] [ CPU TIME: 104562.649693 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 127.926483 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49274.066272 s ] [ CPU TIME: 104562.709008 s ] <<<<< ..
|
|
|
|
3 -231.572584 0.416E-02 0.241549 0.370E-01 0.004268 0.482E-03 7806.6373
|
|
4 -231.570616 0.352E-02 0.225706 0.302E-01 0.004012 0.427E-03 9364.1963
|
|
5 -231.569717 0.283E-02 0.216779 0.248E-01 0.003928 0.335E-03 10803.1337
|
|
6 -231.570134 0.232E-02 0.220919 0.204E-01 0.003971 0.273E-03 12250.7600
|
|
7 -231.570573 0.200E-02 0.223052 0.173E-01 0.004046 0.242E-03 12945.2097
|
|
8 -231.570167 0.177E-02 0.220352 0.151E-01 0.003988 0.217E-03 14314.1941
|
|
9 -231.570134 0.155E-02 0.219979 0.133E-01 0.003985 0.190E-03 15471.1750
|
|
10 -231.570013 0.139E-02 0.218805 0.119E-01 0.003971 0.170E-03 15783.6605
|
|
11 -231.569813 0.127E-02 0.216613 0.110E-01 0.003956 0.154E-03 15918.7301
|
|
12 -231.569602 0.118E-02 0.214838 0.101E-01 0.003929 0.143E-03 16435.1026
|
|
13 -231.569388 0.110E-02 0.212795 0.954E-02 0.003907 0.134E-03 16626.1093
|
|
14 -231.569700 0.107E-02 0.214809 0.906E-02 0.003954 0.133E-03 17459.2075
|
|
15 -231.569982 0.103E-02 0.217128 0.875E-02 0.003989 0.128E-03 17883.2211
|
|
16 -231.570364 0.104E-02 0.220274 0.878E-02 0.004037 0.130E-03 17926.4673
|
|
17 -231.570301 0.979E-03 0.219750 0.825E-02 0.004028 0.122E-03 18144.3766
|
|
18 -231.570585 0.966E-03 0.222050 0.812E-02 0.004064 0.121E-03 18514.3797
|
|
19 -231.570504 0.917E-03 0.221124 0.773E-02 0.004057 0.114E-03 19373.3760
|
|
20 -231.570255 0.905E-03 0.219446 0.752E-02 0.004019 0.115E-03 20236.3696
|
|
21 -231.570179 0.864E-03 0.218603 0.720E-02 0.004014 0.109E-03 20306.9973
|
|
22 -231.569878 0.878E-03 0.216153 0.730E-02 0.003974 0.112E-03 20570.1022
|
|
23 -231.570018 0.850E-03 0.217810 0.717E-02 0.003985 0.107E-03 20796.7375
|
|
24 -231.570053 0.814E-03 0.218008 0.686E-02 0.003991 0.103E-03 21323.8445
|
|
25 -231.570144 0.786E-03 0.218587 0.660E-02 0.004006 0.997E-04 21546.8207
|
|
26 -231.570053 0.760E-03 0.217688 0.641E-02 0.003997 0.962E-04 21668.7686
|
|
27 -231.569878 0.752E-03 0.216274 0.633E-02 0.003975 0.951E-04 22429.1748
|
|
28 -231.569757 0.735E-03 0.214800 0.627E-02 0.003968 0.919E-04 23028.6973
|
|
29 -231.569604 0.725E-03 0.213259 0.624E-02 0.003954 0.897E-04 23597.7128
|
|
30 -231.569693 0.706E-03 0.213955 0.607E-02 0.003966 0.874E-04 24099.4510
|
|
31 -231.569904 0.715E-03 0.215718 0.613E-02 0.003992 0.886E-04 24283.2358
|
|
32 -231.570302 0.800E-03 0.218809 0.671E-02 0.004045 0.101E-03 24705.5692
|
|
33 -231.570480 0.796E-03 0.220504 0.672E-02 0.004063 0.995E-04 24877.7440
|
|
34 -231.570279 0.798E-03 0.219036 0.668E-02 0.004035 0.101E-03 25437.2459
|
|
35 -231.570285 0.775E-03 0.219062 0.649E-02 0.004036 0.978E-04 25681.4202
|
|
36 -231.570284 0.753E-03 0.219145 0.630E-02 0.004033 0.949E-04 25875.5750
|
|
37 -231.570185 0.739E-03 0.218328 0.618E-02 0.004020 0.932E-04 26016.0590
|
|
38 -231.570320 0.731E-03 0.219602 0.615E-02 0.004035 0.919E-04 26159.6632
|
|
39 -231.570309 0.712E-03 0.219494 0.599E-02 0.004034 0.895E-04 26356.3510
|
|
40 -231.570400 0.700E-03 0.220225 0.589E-02 0.004046 0.881E-04 26626.8298
|
|
41 -231.570481 0.688E-03 0.220933 0.578E-02 0.004055 0.865E-04 27054.7377
|
|
42 -231.570498 0.671E-03 0.221002 0.564E-02 0.004059 0.845E-04 27316.4584
|
|
43 -231.570284 0.691E-03 0.219363 0.576E-02 0.004030 0.876E-04 27726.0919
|
|
44 -231.570391 0.683E-03 0.220223 0.569E-02 0.004043 0.865E-04 27869.9206
|
|
45 -231.570449 0.670E-03 0.221075 0.562E-02 0.004047 0.846E-04 28089.0893
|
|
46 -231.570576 0.667E-03 0.222182 0.561E-02 0.004062 0.841E-04 28149.2459
|
|
47 -231.570464 0.663E-03 0.221328 0.556E-02 0.004047 0.836E-04 28520.8829
|
|
48 -231.570468 0.649E-03 0.221338 0.544E-02 0.004048 0.818E-04 28679.6131
|
|
49 -231.570474 0.635E-03 0.221312 0.533E-02 0.004050 0.801E-04 28825.8680
|
|
50 -231.570610 0.637E-03 0.222191 0.529E-02 0.004070 0.812E-04 29006.3049
|
|
51 -231.570620 0.625E-03 0.222126 0.519E-02 0.004074 0.797E-04 29178.5600
|
|
52 -231.570556 0.616E-03 0.221522 0.512E-02 0.004067 0.784E-04 29299.5923
|
|
53 -231.570468 0.610E-03 0.220761 0.508E-02 0.004057 0.776E-04 29381.1375
|
|
54 -231.570478 0.599E-03 0.220892 0.499E-02 0.004056 0.760E-04 29565.2174
|
|
55 -231.570438 0.589E-03 0.220600 0.491E-02 0.004050 0.749E-04 29641.8173
|
|
56 -231.570502 0.582E-03 0.221181 0.485E-02 0.004057 0.738E-04 29729.5344
|
|
57 -231.570520 0.572E-03 0.221336 0.477E-02 0.004060 0.726E-04 29756.5988
|
|
58 -231.570501 0.562E-03 0.221171 0.469E-02 0.004057 0.713E-04 29929.2486
|
|
60 -231.570431 0.546E-03 0.220457 0.456E-02 0.004051 0.691E-04 30042.2225
|
|
61 -231.570585 0.559E-03 0.221771 0.467E-02 0.004070 0.705E-04 30102.8078
|
|
62 -231.570568 0.550E-03 0.221738 0.460E-02 0.004066 0.695E-04 30300.7178
|
|
63 -231.570575 0.541E-03 0.221851 0.453E-02 0.004066 0.683E-04 30448.5393
|
|
65 -231.570537 0.524E-03 0.221755 0.439E-02 0.004059 0.665E-04 30578.0921
|
|
67 -231.570662 0.519E-03 0.222635 0.433E-02 0.004077 0.661E-04 30669.1175
|
|
68 -231.570755 0.520E-03 0.223196 0.430E-02 0.004092 0.668E-04 30771.9554
|
|
69 -231.570780 0.513E-03 0.223510 0.425E-02 0.004094 0.658E-04 30926.2555
|
|
70 -231.570881 0.516E-03 0.224250 0.426E-02 0.004108 0.665E-04 30967.5876
|
|
71 -231.570833 0.511E-03 0.223814 0.423E-02 0.004103 0.657E-04 31152.3777
|
|
73 -231.570698 0.506E-03 0.222728 0.418E-02 0.004085 0.652E-04 31214.1629
|
|
74 -231.570754 0.502E-03 0.223450 0.419E-02 0.004088 0.644E-04 31414.2575
|
|
75 -231.570683 0.501E-03 0.222887 0.417E-02 0.004079 0.642E-04 31457.7824
|
|
76 -231.570701 0.494E-03 0.222980 0.411E-02 0.004082 0.634E-04 31559.5944
|
|
77 -231.570713 0.488E-03 0.223038 0.406E-02 0.004084 0.626E-04 31741.4784
|
|
78 -231.570678 0.483E-03 0.222624 0.403E-02 0.004082 0.619E-04 31832.2902
|
|
79 -231.570733 0.480E-03 0.223027 0.400E-02 0.004090 0.616E-04 31898.5027
|
|
80 -231.570719 0.474E-03 0.222909 0.395E-02 0.004088 0.608E-04 32025.8723
|
|
81 -231.570723 0.468E-03 0.222975 0.390E-02 0.004088 0.601E-04 32138.6106
|
|
82 -231.570697 0.463E-03 0.222777 0.386E-02 0.004084 0.594E-04 32278.6640
|
|
83 -231.570739 0.460E-03 0.223063 0.382E-02 0.004090 0.590E-04 32314.2509
|
|
84 -231.570687 0.457E-03 0.222655 0.380E-02 0.004083 0.588E-04 32467.8037
|
|
85 -231.570681 0.452E-03 0.222550 0.376E-02 0.004083 0.581E-04 32581.3830
|
|
86 -231.570663 0.447E-03 0.222420 0.372E-02 0.004080 0.575E-04 32715.1932
|
|
87 -231.570627 0.443E-03 0.222227 0.368E-02 0.004074 0.571E-04 32855.5496
|
|
89 -231.570749 0.443E-03 0.223302 0.368E-02 0.004088 0.567E-04 32961.5410
|
|
90 -231.570729 0.438E-03 0.223309 0.364E-02 0.004083 0.563E-04 32998.8297
|
|
91 -231.570749 0.434E-03 0.223331 0.360E-02 0.004088 0.559E-04 33220.6154
|
|
92 -231.570760 0.429E-03 0.223458 0.357E-02 0.004089 0.553E-04 33263.5978
|
|
93 -231.570807 0.427E-03 0.223892 0.355E-02 0.004094 0.550E-04 33405.3272
|
|
95 -231.570791 0.422E-03 0.223783 0.351E-02 0.004092 0.544E-04 33514.4570
|
|
96 -231.570835 0.420E-03 0.224154 0.350E-02 0.004097 0.541E-04 33606.7605
|
|
97 -231.570901 0.421E-03 0.224649 0.349E-02 0.004106 0.543E-04 33748.8390
|
|
98 -231.570931 0.418E-03 0.225011 0.348E-02 0.004108 0.538E-04 33817.8646
|
|
99 -231.570899 0.415E-03 0.224751 0.345E-02 0.004104 0.534E-04 33854.1757
|
|
100 -231.570932 0.412E-03 0.225077 0.343E-02 0.004108 0.530E-04 33944.5210
|
|
101 -231.570949 0.408E-03 0.225229 0.340E-02 0.004110 0.525E-04 33973.4207
|
|
103 -231.570891 0.406E-03 0.224751 0.338E-02 0.004102 0.521E-04 34164.2817
|
|
104 -231.570871 0.402E-03 0.224648 0.335E-02 0.004098 0.518E-04 34316.8174
|
|
105 -231.570823 0.401E-03 0.224301 0.333E-02 0.004092 0.517E-04 34437.3988
|
|
106 -231.570816 0.397E-03 0.224152 0.331E-02 0.004093 0.512E-04 34509.8489
|
|
107 -231.570838 0.394E-03 0.224329 0.328E-02 0.004095 0.508E-04 34589.8091
|
|
109 -231.570881 0.388E-03 0.224725 0.323E-02 0.004100 0.500E-04 34661.6318
|
|
110 -231.570882 0.385E-03 0.224803 0.320E-02 0.004099 0.495E-04 34774.8655
|
|
111 -231.570996 0.398E-03 0.225863 0.334E-02 0.004111 0.506E-04 34930.1065
|
|
112 -231.570977 0.395E-03 0.225739 0.332E-02 0.004109 0.502E-04 34963.8286
|
|
113 -231.571005 0.392E-03 0.225972 0.330E-02 0.004112 0.499E-04 35117.6956
|
|
114 -231.571022 0.389E-03 0.226070 0.327E-02 0.004115 0.495E-04 35227.4297
|
|
115 -231.571004 0.386E-03 0.225928 0.324E-02 0.004112 0.492E-04 35379.6910
|
|
117 -231.571045 0.385E-03 0.226303 0.322E-02 0.004117 0.490E-04 35405.8555
|
|
118 -231.571023 0.382E-03 0.226098 0.320E-02 0.004115 0.486E-04 35462.1657
|
|
119 -231.571018 0.379E-03 0.225987 0.318E-02 0.004115 0.482E-04 35636.4316
|
|
120 -231.571048 0.377E-03 0.226282 0.316E-02 0.004118 0.479E-04 35639.2342
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.121995968899336E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 50.223652 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85025.871524 s ] [ CPU TIME: 4621100.172595 s ] <<<<< ..
|
|
|
|
* Number of generators 83885823
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 50.223663 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85028.021366 s ] [ CPU TIME: 4621102.321582 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885823
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9651097725094251
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -231.54133913
|
|
# PT2 -0.02973359 0.00037454
|
|
# rPT2 -0.02961154 0.00037300
|
|
#
|
|
# E+PT2 -231.57107273 0.00037454
|
|
# E+rPT2 -231.57095067 0.00037300
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.368812230722867E-003
|
|
E = -231.541339131525
|
|
Variance = 0.226451029353541 +/- 3.141243905427350E-003
|
|
PT norm = 6.420277228359642E-002 +/- 3.715095420224512E-004
|
|
PT2 = -2.973359451878635E-002 +/- 3.745390647535193E-004
|
|
rPT2 = -2.961153588722628E-002 +/- 3.730015538521476E-004
|
|
E+PT2 = -231.571072726043 +/- 3.745390647535193E-004
|
|
E+rPT2 = -231.570950667412 +/- 3.730015538521476E-004
|
|
|
|
-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 53.352520 GB ] [ VIRT MEM : 65.326107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85066.207370 s ] [ CPU TIME: 4625134.456756 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 203.879818464995
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Ven = -945.360915248317
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Vee = 278.487308145341
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Vecp = 0.000000000000000E+000
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T = 231.452449506457
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 53.348835 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85526.313962 s ] [ CPU TIME: 4684027.349435 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85526.352547 s ] [ CPU TIME: 4684032.246319 s ] <<<<< ..
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85526.407890 s ] [ CPU TIME: 4684039.267468 s ] <<<<< ..
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Wall time: 23:45:36
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