641 lines
30 KiB
Plaintext
641 lines
30 KiB
Plaintext
Master : irene4239
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Slaves : irene4242,irene4262,irene5402,irene4240,irene4241,irene5401,irene5400,irene4261,irene5415
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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 triazine_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 19:25:52
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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 : triazine_opt
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Task server running : tcp://10.131.1.60:41279
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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: 0.000283 s ] [ CPU TIME: 0.042519 s ] <<<<< ..
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* mo_num 99
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MO map initialized: 12253725
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046599 s ] [ CPU TIME: 0.242121 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050764 s ] [ CPU TIME: 0.773772 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 : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070122 s ] [ CPU TIME: 3.231760 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103544 s ] [ CPU TIME: 7.476633 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107718 s ] [ CPU TIME: 7.999938 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108391 s ] [ CPU TIME: 8.087609 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112103 s ] [ CPU TIME: 8.543664 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112990 s ] [ CPU TIME: 8.656098 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117997 s ] [ CPU TIME: 9.242178 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122391 s ] [ CPU TIME: 9.752844 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123625 s ] [ CPU TIME: 9.910380 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126971 s ] [ CPU TIME: 10.328744 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.236920 s ] [ CPU TIME: 19.506492 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239507 s ] [ CPU TIME: 19.838791 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.243472 s ] [ CPU TIME: 20.343135 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.246894 s ] [ CPU TIME: 20.778089 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.250173 s ] [ CPU TIME: 21.195377 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 -1.118759 -0.645916
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C 6.000000 0.000000 0.000000 1.291831
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C 6.000000 0.000000 1.118759 -0.645916
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N 7.000000 0.000000 -1.188663 0.686275
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N 7.000000 0.000000 1.188663 0.686275
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N 7.000000 0.000000 0.000000 -1.372550
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H 1.000000 0.000000 2.054778 -1.186327
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H 1.000000 0.000000 -2.054778 -1.186327
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H 1.000000 0.000000 0.000000 2.372653
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0808 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 93.1132259368896 MB
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Number of AO integrals : 8083149
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cpu time : 323.029777000000 s
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wall time : 2.82902097702026 s ( x 114.184298958518 )
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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 : 0.143921 GB ] [ VIRT MEM : 8.970181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.933957 s ] [ CPU TIME: 330.549054 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.05917 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.030571 s ] [ CPU TIME: 339.770114 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.043792 s ] [ CPU TIME: 341.452494 s ] <<<<< ..
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98.09524 % in 2.97420406341553 s 233.495635986328 MB
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Molecular integrals provided:
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Size of MO map 233.724155426025 MB
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Number of MO integrals: 12252444
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cpu time : 406.422529000000 s
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wall time : 4.21747493743896 s ( x 96.3663175309342 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.152492 s ] [ CPU TIME: 737.229638 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.153826 s ] [ CPU TIME: 737.399856 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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.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.176668 s ] [ CPU TIME: 740.295878 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.177355 s ] [ CPU TIME: 740.386884 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 5.993374 GB ] [ VIRT MEM : 14.857197 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 279.837016 s ] [ CPU TIME: 3986.075267 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 : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 350.485155 s ] [ CPU TIME: 4906.360922 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 350.485827 s ] [ CPU TIME: 4906.361213 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 350.489184 s ] [ CPU TIME: 4906.361471 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3100727
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* Number of unique beta determinants 3102929
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.575393 s ] [ CPU TIME: 9112.531628 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.592398 s ] [ CPU TIME: 9114.200527 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.594269 s ] [ CPU TIME: 9114.384673 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.779122 s ] [ CPU TIME: 9137.878587 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.786274 s ] [ CPU TIME: 9138.789512 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.711147 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.873296 s ] [ CPU TIME: 9149.928034 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 : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4810.924786 s ] [ CPU TIME: 14396.851369 s ] <<<<< ..
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.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4810.924958 s ] [ CPU TIME: 14396.851509 s ] <<<<< ..
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* Nuclear repulsion energy 212.1077264149157
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 20.171192 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4810.969402 s ] [ CPU TIME: 14396.851913 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.858791 GB ] [ VIRT MEM : 34.884373 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4815.651057 s ] [ CPU TIME: 14426.284378 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.859238 GB ] [ VIRT MEM : 34.884506 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4815.885774 s ] [ CPU TIME: 14440.576656 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.059380 s ] [ CPU TIME: 14626.211226 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.074488 s ] [ CPU TIME: 14626.211717 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.104481 s ] [ CPU TIME: 14626.212219 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.116351 s ] [ CPU TIME: 14626.212604 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.132459 s ] [ CPU TIME: 14626.212966 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.166978 s ] [ CPU TIME: 14626.213379 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.196589 s ] [ CPU TIME: 14626.213809 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.208845 s ] [ CPU TIME: 14626.214139 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.371487 s ] [ CPU TIME: 14646.819906 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.433474 s ] [ CPU TIME: 14652.270738 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4833.456303 s ] [ CPU TIME: 14652.271067 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.819073 GB ] [ VIRT MEM : 39.795532 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4834.105437 s ] [ CPU TIME: 14652.906151 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4835.013582 s ] [ CPU TIME: 14769.053929 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4835.022534 s ] [ CPU TIME: 14770.193722 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4835.063449 s ] [ CPU TIME: 14775.390976 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4835.063711 s ] [ CPU TIME: 14775.423445 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) 133.7872131839395
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -279.5865415612 0.002502 0.103E-02
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1 -279.5937951787 0.002109 0.334E-04
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2 -279.5939198617 0.002119 0.487E-05
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3 -279.5939387515 0.002129 0.117E-05
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4 -279.5939442867 0.002131 0.279E-06
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5 -279.5939455871 0.002129 0.630E-07
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6 -279.5939458758 0.002128 0.176E-07
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7 -279.5939459513 0.002127 0.470E-08
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8 -279.5939459723 0.002127 0.148E-08
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9 -279.5939459784 0.002127 0.429E-09
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10 -279.5939459803 0.002127 0.123E-09
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11 -279.5939459808 0.002126 0.391E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 121.789467 GB ] [ VIRT MEM : 145.590172 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48625.961134 s ] [ CPU TIME: 95870.241347 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.914539 GB ] [ VIRT MEM : 42.462711 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48634.428099 s ] [ CPU TIME: 95878.707283 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -279.5939459808252
|
|
* S^2 of state 1 0.2126406269170540E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 26.782284 GB ] [ VIRT MEM : 39.337421 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49105.876863 s ] [ CPU TIME: 99656.608861 s ] <<<<< ..
|
|
|
|
* Number of generators 83885838
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.198547 GB ] [ VIRT MEM : 42.730007 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49109.042886 s ] [ CPU TIME: 99659.603744 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.828869 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49109.950875 s ] [ CPU TIME: 99775.714820 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.828922 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49110.026155 s ] [ CPU TIME: 99781.714197 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.814751 GB ] [ VIRT MEM : 43.304256 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49160.985459 s ] [ CPU TIME: 100377.621695 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885838
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.076275 GB ] [ VIRT MEM : 54.555748 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49166.868175 s ] [ CPU TIME: 100409.217717 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -279.5939459808252
|
|
|
|
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49240.204176 s ] [ CPU TIME: 107301.326117 s ] <<<<< ..
|
|
|
|
* Number of generators 83885838
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49241.949734 s ] [ CPU TIME: 107303.071575 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885838
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84703524
|
|
* Number of fragmented tasks 15687
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 60.38891599424183
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 93
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 83.168770 GB ] [ VIRT MEM : 116.184177 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49478.963907 s ] [ CPU TIME: 112632.796273 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 102.049282 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49489.744291 s ] [ CPU TIME: 113830.361231 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 102.073452 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49489.746461 s ] [ CPU TIME: 113830.642340 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 102.074245 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49489.802343 s ] [ CPU TIME: 113837.219708 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 102.079533 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49489.804352 s ] [ CPU TIME: 113837.480522 s ] <<<<< ..
|
|
|
|
3 -279.622844 0.357E-02 0.249770 0.366E-01 0.003523 0.358E-03 9510.4840
|
|
4 -279.623571 0.253E-02 0.258670 0.265E-01 0.003600 0.254E-03 11055.1473
|
|
5 -279.624233 0.204E-02 0.260373 0.201E-01 0.003724 0.233E-03 12453.3986
|
|
6 -279.622810 0.222E-02 0.246767 0.216E-01 0.003571 0.247E-03 13921.3208
|
|
7 -279.622933 0.187E-02 0.247414 0.181E-01 0.003588 0.208E-03 14945.7817
|
|
8 -279.623503 0.171E-02 0.251560 0.162E-01 0.003661 0.195E-03 16432.8760
|
|
9 -279.623447 0.150E-02 0.250721 0.142E-01 0.003659 0.171E-03 17707.1259
|
|
10 -279.622920 0.144E-02 0.245146 0.139E-01 0.003611 0.160E-03 17945.0924
|
|
11 -279.623059 0.131E-02 0.245757 0.126E-01 0.003632 0.146E-03 18237.3463
|
|
12 -279.622947 0.120E-02 0.244064 0.116E-01 0.003627 0.133E-03 19185.2596
|
|
13 -279.622738 0.112E-02 0.242151 0.108E-01 0.003604 0.124E-03 19370.7135
|
|
14 -279.622674 0.104E-02 0.241875 0.998E-02 0.003592 0.116E-03 20106.6900
|
|
15 -279.622679 0.965E-03 0.241769 0.927E-02 0.003596 0.108E-03 20635.0380
|
|
16 -279.623047 0.976E-03 0.244609 0.914E-02 0.003643 0.112E-03 20814.1337
|
|
17 -279.622740 0.968E-03 0.242154 0.893E-02 0.003604 0.112E-03 20941.1135
|
|
18 -279.622683 0.913E-03 0.241948 0.841E-02 0.003592 0.106E-03 21495.3585
|
|
19 -279.622657 0.863E-03 0.241215 0.798E-02 0.003596 0.101E-03 22532.0854
|
|
20 -279.622793 0.830E-03 0.242997 0.778E-02 0.003605 0.958E-04 23391.5685
|
|
21 -279.622755 0.790E-03 0.242593 0.741E-02 0.003600 0.912E-04 23596.6761
|
|
22 -279.622594 0.770E-03 0.240920 0.726E-02 0.003585 0.883E-04 23758.9501
|
|
23 -279.622667 0.739E-03 0.241355 0.694E-02 0.003596 0.851E-04 24054.4916
|
|
24 -279.622655 0.707E-03 0.241237 0.665E-02 0.003594 0.814E-04 24365.6694
|
|
25 -279.622710 0.680E-03 0.241735 0.639E-02 0.003599 0.782E-04 24614.9479
|
|
26 -279.622993 0.713E-03 0.244603 0.679E-02 0.003629 0.808E-04 24749.2763
|
|
27 -279.622766 0.724E-03 0.242705 0.680E-02 0.003601 0.827E-04 25625.3425
|
|
28 -279.622982 0.730E-03 0.244417 0.678E-02 0.003629 0.844E-04 26381.7226
|
|
29 -279.623060 0.710E-03 0.245320 0.661E-02 0.003634 0.817E-04 26971.9273
|
|
30 -279.623079 0.685E-03 0.245282 0.638E-02 0.003640 0.791E-04 27673.5345
|
|
31 -279.622865 0.697E-03 0.243127 0.654E-02 0.003618 0.796E-04 27873.3624
|
|
32 -279.622691 0.696E-03 0.241665 0.649E-02 0.003597 0.800E-04 28458.9187
|
|
33 -279.622671 0.675E-03 0.241959 0.630E-02 0.003590 0.778E-04 28621.4737
|
|
34 -279.622757 0.660E-03 0.242758 0.616E-02 0.003600 0.761E-04 29297.7856
|
|
35 -279.622843 0.646E-03 0.243631 0.604E-02 0.003609 0.744E-04 29573.3171
|
|
36 -279.622873 0.629E-03 0.243760 0.587E-02 0.003615 0.725E-04 29717.6943
|
|
37 -279.622844 0.612E-03 0.243521 0.571E-02 0.003611 0.706E-04 29948.4581
|
|
38 -279.622831 0.596E-03 0.243526 0.556E-02 0.003609 0.687E-04 30091.1139
|
|
39 -279.623017 0.610E-03 0.244984 0.562E-02 0.003634 0.713E-04 30402.7982
|
|
40 -279.622883 0.610E-03 0.243678 0.563E-02 0.003619 0.710E-04 30556.8276
|
|
41 -279.622971 0.601E-03 0.244427 0.554E-02 0.003629 0.699E-04 31086.8145
|
|
42 -279.623060 0.593E-03 0.244966 0.544E-02 0.003643 0.696E-04 31407.5192
|
|
43 -279.622988 0.584E-03 0.244524 0.533E-02 0.003632 0.688E-04 31898.6150
|
|
44 -279.622901 0.577E-03 0.243588 0.529E-02 0.003624 0.677E-04 31980.5174
|
|
45 -279.622902 0.564E-03 0.243741 0.517E-02 0.003623 0.662E-04 32253.7130
|
|
46 -279.622844 0.555E-03 0.242911 0.513E-02 0.003620 0.648E-04 32331.4155
|
|
47 -279.622803 0.544E-03 0.242426 0.504E-02 0.003617 0.635E-04 32796.3635
|
|
48 -279.622872 0.537E-03 0.243039 0.496E-02 0.003625 0.626E-04 32997.5374
|
|
49 -279.622844 0.526E-03 0.242702 0.487E-02 0.003622 0.613E-04 33088.6394
|
|
50 -279.622880 0.517E-03 0.243007 0.478E-02 0.003627 0.602E-04 33357.0004
|
|
51 -279.622783 0.515E-03 0.242123 0.477E-02 0.003616 0.600E-04 33525.5506
|
|
52 -279.622718 0.510E-03 0.241413 0.473E-02 0.003610 0.591E-04 33715.1087
|
|
53 -279.622769 0.502E-03 0.241742 0.465E-02 0.003618 0.585E-04 33894.4888
|
|
54 -279.622711 0.496E-03 0.241300 0.459E-02 0.003610 0.578E-04 34205.4961
|
|
55 -279.622658 0.490E-03 0.240802 0.453E-02 0.003605 0.570E-04 34381.4885
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.597146477391121E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.597301 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84006.502049 s ] [ CPU TIME: 4473653.551720 s ] <<<<< ..
|
|
|
|
* Number of generators 83885838
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.597313 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84008.437438 s ] [ CPU TIME: 4473655.487023 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885838
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9684550985359425
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -279.59394598
|
|
# PT2 -0.02865654 0.00048160
|
|
# rPT2 -0.02855383 0.00047988
|
|
#
|
|
# E+PT2 -279.62260252 0.00048160
|
|
# E+rPT2 -279.62249981 0.00047988
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.126406269170540E-003
|
|
E = -279.593945980825
|
|
Variance = 0.240453600084268 +/- 4.426833803582413E-003
|
|
PT norm = 5.997621593090982E-002 +/- 4.689761086533251E-004
|
|
PT2 = -2.865653934370521E-002 +/- 4.816018495484730E-004
|
|
rPT2 = -2.855382704533305E-002 +/- 4.798756664851901E-004
|
|
E+PT2 = -279.622602520169 +/- 4.816018495484730E-004
|
|
E+rPT2 = -279.622499807871 +/- 4.798756664851901E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.726181 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84043.553039 s ] [ CPU TIME: 4477370.013833 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.107726414916
|
|
Ven = -1076.50026547968
|
|
Vee = 305.422222283275
|
|
Vecp = 0.000000000000000E+000
|
|
T = 279.376370800664
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.726334 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84473.132675 s ] [ CPU TIME: 4532352.012150 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84473.146429 s ] [ CPU TIME: 4532353.758683 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84473.165005 s ] [ CPU TIME: 4532356.108445 s ] <<<<< ..
|
|
|
|
Wall time: 23:28:02
|
|
|