1400 lines
94 KiB
Plaintext
1400 lines
94 KiB
Plaintext
Master : irene4630
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Slaves : irene4636,irene4637,irene4650,irene4654,irene4643,irene4631,irene4642,irene4645,irene4639,irene4640,irene4635,irene4634,irene4652,irene4651,irene4647,irene4648,irene4638,irene4649,irene4632
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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
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:48:31
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : benzene
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Task server running : tcp://10.131.4.129:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.034448 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 : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038853 s ] [ CPU TIME: 0.277685 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045042 s ] [ CPU TIME: 1.062959 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 : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050139 s ] [ CPU TIME: 1.710388 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056238 s ] [ CPU TIME: 2.484734 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 : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063378 s ] [ CPU TIME: 3.387537 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064285 s ] [ CPU TIME: 3.503250 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065126 s ] [ CPU TIME: 3.610243 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073156 s ] [ CPU TIME: 4.570332 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081104 s ] [ CPU TIME: 5.558288 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089859 s ] [ CPU TIME: 6.615631 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090988 s ] [ CPU TIME: 6.759987 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094242 s ] [ CPU TIME: 7.166052 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.750160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157306 s ] [ CPU TIME: 11.619019 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160103 s ] [ CPU TIME: 11.680256 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165032 s ] [ CPU TIME: 12.239934 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168092 s ] [ CPU TIME: 12.630514 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171216 s ] [ CPU TIME: 13.028245 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 : 457.803662000000 s
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wall time : 4.15598821640015 s ( x 110.155187686394 )
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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 : 0.201153 GB ] [ VIRT MEM : 9.001137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.213974 s ] [ CPU TIME: 460.356937 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 : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.518178 s ] [ CPU TIME: 487.766450 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.519570 s ] [ CPU TIME: 487.947359 s ] <<<<< ..
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10.83333 % in 3.46183896064758 s 172.469093322754 MB
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Molecular integrals provided:
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Size of MO map 172.539340972900 MB
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Number of MO integrals: 11322634
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cpu time : 439.451421000000 s
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wall time : 4.10089015960693 s ( x 107.160007680411 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.358489 s ] [ CPU TIME: 905.491282 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.382314 s ] [ CPU TIME: 908.519057 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.478235 s ] [ CPU TIME: 920.701857 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.479147 s ] [ CPU TIME: 920.817613 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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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 : 3.030476 GB ] [ VIRT MEM : 12.174553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 137.160351 s ] [ CPU TIME: 2601.520242 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 169.234890 s ] [ CPU TIME: 2994.678337 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 169.239738 s ] [ CPU TIME: 2994.678713 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 169.244667 s ] [ CPU TIME: 2994.678994 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1390834
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* Number of unique beta determinants 1390269
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.947390 s ] [ CPU TIME: 4354.052422 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.950249 s ] [ CPU TIME: 4354.380645 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.952458 s ] [ CPU TIME: 4354.630516 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.268684 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.101591 s ] [ CPU TIME: 4373.423322 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.169869 s ] [ CPU TIME: 4382.151383 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.254799 s ] [ CPU TIME: 4390.561816 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.270229 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.338882 s ] [ CPU TIME: 4401.253825 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 : 13.278950 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 587.058699 s ] [ CPU TIME: 44667.774498 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 587.058953 s ] [ CPU TIME: 44667.812045 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 : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 587.059963 s ] [ CPU TIME: 44667.939141 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.622799 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 588.396728 s ] [ CPU TIME: 44736.989432 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.622910 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 588.432639 s ] [ CPU TIME: 44740.023962 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.195185 s ] [ CPU TIME: 44967.899393 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.197168 s ] [ CPU TIME: 44967.899737 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.198024 s ] [ CPU TIME: 44967.900114 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.201479 s ] [ CPU TIME: 44967.900374 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.202220 s ] [ CPU TIME: 44967.900612 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.206657 s ] [ CPU TIME: 44967.900894 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.209726 s ] [ CPU TIME: 44967.901186 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.210287 s ] [ CPU TIME: 44967.901428 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 15.986198 GB ] [ VIRT MEM : 28.964077 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.321984 s ] [ CPU TIME: 44972.835694 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.209602 GB ] [ VIRT MEM : 30.274616 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 591.667521 s ] [ CPU TIME: 44994.661308 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.048992 s ] [ CPU TIME: 45043.424787 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.056538 s ] [ CPU TIME: 45044.387678 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.060527 s ] [ CPU TIME: 45044.894138 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.068443 s ] [ CPU TIME: 45045.898408 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.068745 s ] [ CPU TIME: 45045.938877 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 41943040
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* Number of threads for diagonalization 128
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* Memory(Gb) 66.05053947493434
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -231.4768202817 0.007291 0.968E-10
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1 -231.4768202820 0.007291 0.305E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 45.358112 GB ] [ VIRT MEM : 89.264194 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1314.859011 s ] [ CPU TIME: 115271.055526 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.170555 GB ] [ VIRT MEM : 32.545425 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1316.138594 s ] [ CPU TIME: 115272.334953 s ] <<<<< ..
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* Energy of state 1 -231.4768202819828
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* S^2 of state 1 0.7290795494736491E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 16.601246 GB ] [ VIRT MEM : 30.826668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1526.972164 s ] [ CPU TIME: 117346.867278 s ] <<<<< ..
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* Number of generators 41942993
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 18.320065 GB ] [ VIRT MEM : 32.717304 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1528.404355 s ] [ CPU TIME: 117363.645093 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1528.764063 s ] [ CPU TIME: 117409.638505 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1528.765205 s ] [ CPU TIME: 117409.787937 s ] <<<<< ..
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.. >>>>> [ RES MEM : 16.399178 GB ] [ VIRT MEM : 27.683475 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1540.403608 s ] [ CPU TIME: 117869.365276 s ] <<<<< ..
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* Number of selectors 41942993
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 22.032867 GB ] [ VIRT MEM : 33.496002 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1542.924386 s ] [ CPU TIME: 117895.965855 s ] <<<<< ..
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -231.4768202819828
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.. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1560.954001 s ] [ CPU TIME: 119876.885487 s ] <<<<< ..
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* Number of generators 41942993
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1561.798828 s ] [ CPU TIME: 119877.730155 s ] <<<<< ..
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* Number of selectors 41942993
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* pt2_n_tasks_max 870
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* Number of tasks 43551362
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* Number of fragmented tasks 29899
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* Number of threads for PT2 128
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* Memory (Gb) 77.39379238005728
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 108
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109 110 111 112 113 114
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* Number of virtual MOs 0
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 66.324448 GB ] [ VIRT MEM : 90.372478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1676.898882 s ] [ CPU TIME: 121753.467873 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
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.. >>>>> [ RES MEM : 84.612404 GB ] [ VIRT MEM : 111.771778 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1683.134922 s ] [ CPU TIME: 122534.300331 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
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.. >>>>> [ RES MEM : 84.631145 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1683.143354 s ] [ CPU TIME: 122535.244187 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_max ] <<<<< ..
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.. >>>>> [ RES MEM : 84.633915 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1683.144284 s ] [ CPU TIME: 122535.364763 s ] <<<<< ..
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.. >>>>> [ IO READ: seniority_max ] <<<<< ..
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.. >>>>> [ RES MEM : 84.644993 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1683.147942 s ] [ CPU TIME: 122535.834384 s ] <<<<< ..
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3 -231.561123 0.286E-02 0.531961 0.233E-01 0.013918 0.352E-03 1479.7116
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4 -231.560441 0.206E-02 0.526635 0.167E-01 0.013828 0.256E-03 1838.3153
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5 -231.560404 0.154E-02 0.526525 0.125E-01 0.013814 0.192E-03 2225.8586
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6 -231.561157 0.147E-02 0.530709 0.110E-01 0.013950 0.210E-03 2621.1874
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7 -231.560344 0.149E-02 0.526213 0.103E-01 0.013793 0.240E-03 2970.0573
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8 -231.559313 0.167E-02 0.520224 0.108E-01 0.013618 0.275E-03 3330.4324
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9 -231.558487 0.170E-02 0.514360 0.113E-01 0.013498 0.271E-03 3699.0002
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|
10 -231.558222 0.154E-02 0.512882 0.101E-01 0.013446 0.247E-03 3832.4118
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11 -231.558807 0.152E-02 0.515973 0.969E-02 0.013551 0.250E-03 3920.7385
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12 -231.558640 0.139E-02 0.514776 0.891E-02 0.013529 0.229E-03 4224.2321
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13 -231.558917 0.131E-02 0.516343 0.834E-02 0.013576 0.215E-03 4415.9375
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14 -231.559011 0.121E-02 0.517371 0.778E-02 0.013579 0.199E-03 4751.4962
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15 -231.558984 0.113E-02 0.517088 0.722E-02 0.013575 0.186E-03 5016.8718
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|
17 -231.559154 0.999E-03 0.517504 0.636E-02 0.013620 0.166E-03 5163.2969
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|
18 -231.558962 0.961E-03 0.515930 0.620E-02 0.013598 0.158E-03 5447.8995
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|
19 -231.558963 0.908E-03 0.516136 0.585E-02 0.013595 0.150E-03 5798.5443
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|
20 -231.559051 0.866E-03 0.516742 0.558E-02 0.013605 0.142E-03 6116.2759
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21 -231.559320 0.867E-03 0.518325 0.554E-02 0.013650 0.143E-03 6148.1773
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|
22 -231.559612 0.876E-03 0.519882 0.551E-02 0.013703 0.146E-03 6315.3830
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|
23 -231.559777 0.853E-03 0.521498 0.551E-02 0.013715 0.140E-03 6454.2898
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24 -231.559680 0.822E-03 0.520729 0.533E-02 0.013704 0.134E-03 6690.3318
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25 -231.559737 0.791E-03 0.520837 0.511E-02 0.013719 0.130E-03 6832.1077
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|
26 -231.559949 0.789E-03 0.522196 0.510E-02 0.013755 0.130E-03 6840.8339
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|
27 -231.560445 0.910E-03 0.524991 0.566E-02 0.013844 0.154E-03 7164.6625
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|
28 -231.560268 0.894E-03 0.524078 0.553E-02 0.013810 0.152E-03 7486.9607
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|
29 -231.560254 0.862E-03 0.524027 0.532E-02 0.013806 0.147E-03 7776.5662
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|
30 -231.560448 0.855E-03 0.525823 0.545E-02 0.013822 0.143E-03 8073.5452
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|
31 -231.560372 0.831E-03 0.525453 0.528E-02 0.013808 0.139E-03 8099.6025
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|
32 -231.560399 0.804E-03 0.525632 0.511E-02 0.013812 0.134E-03 8379.5486
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|
33 -231.560231 0.798E-03 0.525008 0.500E-02 0.013774 0.136E-03 8495.0612
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|
34 -231.560250 0.774E-03 0.525250 0.485E-02 0.013774 0.132E-03 8786.1569
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|
35 -231.560603 0.832E-03 0.527174 0.509E-02 0.013840 0.144E-03 8852.4572
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|
36 -231.560812 0.835E-03 0.528282 0.507E-02 0.013878 0.145E-03 9020.2304
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|
37 -231.560958 0.825E-03 0.529416 0.506E-02 0.013897 0.142E-03 9132.5624
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|
38 -231.560659 0.858E-03 0.527455 0.531E-02 0.013851 0.146E-03 9148.8049
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|
39 -231.560843 0.855E-03 0.528224 0.522E-02 0.013890 0.148E-03 9272.8980
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|
40 -231.560794 0.834E-03 0.528008 0.509E-02 0.013881 0.145E-03 9418.3898
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|
41 -231.560733 0.816E-03 0.527621 0.498E-02 0.013871 0.141E-03 9697.6303
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|
42 -231.560743 0.797E-03 0.527804 0.486E-02 0.013869 0.138E-03 9946.6280
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|
43 -231.560711 0.778E-03 0.527599 0.475E-02 0.013863 0.135E-03 10230.2870
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|
44 -231.560916 0.788E-03 0.528771 0.479E-02 0.013901 0.137E-03 10247.5290
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|
45 -231.560925 0.770E-03 0.528779 0.468E-02 0.013902 0.134E-03 10429.7257
|
|
46 -231.560971 0.756E-03 0.529277 0.460E-02 0.013905 0.131E-03 10448.2011
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|
47 -231.561012 0.740E-03 0.529589 0.451E-02 0.013911 0.129E-03 10707.3462
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|
48 -231.561250 0.763E-03 0.531048 0.465E-02 0.013952 0.132E-03 10787.6319
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|
49 -231.561234 0.747E-03 0.530939 0.455E-02 0.013949 0.130E-03 10860.5202
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|
50 -231.561254 0.732E-03 0.530884 0.445E-02 0.013957 0.127E-03 11041.5318
|
|
51 -231.561258 0.718E-03 0.531014 0.437E-02 0.013956 0.125E-03 11180.4989
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|
52 -231.561303 0.705E-03 0.531339 0.430E-02 0.013962 0.122E-03 11255.6446
|
|
53 -231.561377 0.697E-03 0.531752 0.424E-02 0.013975 0.121E-03 11293.7010
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|
54 -231.561369 0.684E-03 0.531643 0.417E-02 0.013975 0.119E-03 11429.0628
|
|
55 -231.561284 0.676E-03 0.531168 0.412E-02 0.013959 0.118E-03 11547.2142
|
|
56 -231.561128 0.682E-03 0.530077 0.419E-02 0.013935 0.118E-03 11570.3681
|
|
57 -231.561231 0.678E-03 0.530675 0.416E-02 0.013954 0.117E-03 11585.4106
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|
58 -231.561253 0.667E-03 0.530790 0.409E-02 0.013957 0.115E-03 11725.4365
|
|
60 -231.561311 0.648E-03 0.531212 0.398E-02 0.013965 0.112E-03 11799.5353
|
|
61 -231.561461 0.655E-03 0.532082 0.401E-02 0.013992 0.113E-03 11861.8406
|
|
62 -231.561390 0.648E-03 0.531614 0.397E-02 0.013981 0.112E-03 11952.3305
|
|
63 -231.561308 0.643E-03 0.531062 0.395E-02 0.013967 0.111E-03 12144.7774
|
|
65 -231.561367 0.625E-03 0.531560 0.385E-02 0.013974 0.108E-03 12194.9170
|
|
66 -231.561286 0.621E-03 0.531071 0.382E-02 0.013960 0.107E-03 12206.9379
|
|
67 -231.561328 0.613E-03 0.531407 0.378E-02 0.013965 0.105E-03 12252.7299
|
|
68 -231.561407 0.609E-03 0.531789 0.374E-02 0.013981 0.105E-03 12333.0252
|
|
69 -231.561386 0.601E-03 0.531655 0.369E-02 0.013978 0.104E-03 12464.6695
|
|
70 -231.561449 0.596E-03 0.532105 0.367E-02 0.013987 0.103E-03 12484.4336
|
|
71 -231.561352 0.595E-03 0.531513 0.367E-02 0.013971 0.102E-03 12649.9807
|
|
72 -231.561337 0.587E-03 0.531391 0.362E-02 0.013969 0.101E-03 12684.3905
|
|
73 -231.561284 0.581E-03 0.531078 0.358E-02 0.013959 0.100E-03 12738.2650
|
|
74 -231.561354 0.578E-03 0.531473 0.355E-02 0.013971 0.993E-04 12934.2825
|
|
75 -231.561268 0.576E-03 0.530880 0.356E-02 0.013958 0.988E-04 12963.9899
|
|
76 -231.561258 0.569E-03 0.530809 0.351E-02 0.013957 0.975E-04 13021.8496
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|
77 -231.561587 0.653E-03 0.532855 0.405E-02 0.014011 0.110E-03 13188.2479
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|
78 -231.561718 0.658E-03 0.533571 0.406E-02 0.014035 0.111E-03 13275.4778
|
|
79 -231.561715 0.650E-03 0.533492 0.401E-02 0.014036 0.110E-03 13280.8985
|
|
80 -231.561784 0.645E-03 0.533885 0.398E-02 0.014048 0.109E-03 13483.1458
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|
81 -231.561771 0.637E-03 0.533986 0.393E-02 0.014041 0.108E-03 13514.2596
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|
82 -231.561695 0.634E-03 0.533429 0.392E-02 0.014031 0.107E-03 13606.8460
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|
83 -231.561686 0.627E-03 0.533375 0.387E-02 0.014030 0.106E-03 13619.6933
|
|
84 -231.561626 0.622E-03 0.533033 0.384E-02 0.014019 0.105E-03 13736.8420
|
|
85 -231.561599 0.615E-03 0.532774 0.381E-02 0.014017 0.104E-03 13748.8722
|
|
86 -231.561543 0.610E-03 0.532482 0.377E-02 0.014005 0.103E-03 13894.1185
|
|
87 -231.561486 0.606E-03 0.532066 0.375E-02 0.013997 0.103E-03 14003.4347
|
|
89 -231.561405 0.595E-03 0.531481 0.369E-02 0.013985 0.101E-03 14081.6048
|
|
90 -231.561397 0.588E-03 0.531418 0.365E-02 0.013985 0.995E-04 14114.9464
|
|
91 -231.561485 0.588E-03 0.531957 0.365E-02 0.014000 0.995E-04 14304.3176
|
|
92 -231.561508 0.582E-03 0.532120 0.361E-02 0.014003 0.984E-04 14353.0620
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|
93 -231.561607 0.585E-03 0.532903 0.366E-02 0.014016 0.982E-04 14387.7139
|
|
94 -231.561617 0.578E-03 0.532812 0.361E-02 0.014021 0.973E-04 14430.1839
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|
95 -231.561654 0.573E-03 0.533013 0.358E-02 0.014028 0.965E-04 14457.0014
|
|
96 -231.561686 0.568E-03 0.533294 0.355E-02 0.014031 0.955E-04 14536.0438
|
|
97 -231.561645 0.563E-03 0.533039 0.352E-02 0.014024 0.948E-04 14637.5097
|
|
98 -231.561687 0.559E-03 0.533283 0.349E-02 0.014031 0.941E-04 14694.2869
|
|
100 -231.561576 0.555E-03 0.532507 0.348E-02 0.014015 0.933E-04 14740.2972
|
|
101 -231.561681 0.560E-03 0.533092 0.349E-02 0.014034 0.944E-04 14801.1683
|
|
103 -231.561635 0.550E-03 0.532880 0.343E-02 0.014024 0.931E-04 14928.0823
|
|
104 -231.561636 0.545E-03 0.532949 0.340E-02 0.014023 0.922E-04 15039.3373
|
|
105 -231.561536 0.549E-03 0.532333 0.342E-02 0.014007 0.927E-04 15174.7935
|
|
106 -231.561493 0.546E-03 0.532049 0.340E-02 0.014000 0.921E-04 15185.8578
|
|
107 -231.561458 0.542E-03 0.531818 0.337E-02 0.013994 0.914E-04 15228.8631
|
|
108 -231.561483 0.537E-03 0.531978 0.335E-02 0.013998 0.906E-04 15245.8365
|
|
109 -231.561544 0.536E-03 0.532258 0.333E-02 0.014011 0.907E-04 15294.0697
|
|
110 -231.561507 0.532E-03 0.532068 0.330E-02 0.014004 0.902E-04 15345.5752
|
|
111 -231.561592 0.534E-03 0.532555 0.331E-02 0.014019 0.906E-04 15401.0281
|
|
112 -231.561629 0.531E-03 0.532684 0.328E-02 0.014028 0.902E-04 15404.8085
|
|
113 -231.561551 0.532E-03 0.532248 0.328E-02 0.014014 0.905E-04 15513.4800
|
|
114 -231.561479 0.532E-03 0.531791 0.328E-02 0.014002 0.905E-04 15593.8706
|
|
115 -231.561489 0.527E-03 0.531914 0.326E-02 0.014002 0.897E-04 15655.9958
|
|
116 -231.561501 0.523E-03 0.532021 0.323E-02 0.014003 0.889E-04 15712.3574
|
|
117 -231.561525 0.518E-03 0.532170 0.320E-02 0.014007 0.882E-04 15738.7460
|
|
118 -231.561533 0.514E-03 0.532232 0.317E-02 0.014008 0.874E-04 15770.0586
|
|
119 -231.561534 0.509E-03 0.532240 0.315E-02 0.014008 0.867E-04 15805.3159
|
|
120 -231.561511 0.506E-03 0.532124 0.312E-02 0.014003 0.861E-04 15927.6230
|
|
121 -231.561470 0.503E-03 0.531838 0.311E-02 0.013998 0.855E-04 15961.9636
|
|
122 -231.561421 0.501E-03 0.531532 0.310E-02 0.013989 0.852E-04 15990.2496
|
|
123 -231.561424 0.497E-03 0.531554 0.307E-02 0.013989 0.845E-04 16115.6203
|
|
124 -231.561426 0.493E-03 0.531503 0.305E-02 0.013992 0.839E-04 16284.0826
|
|
125 -231.561397 0.490E-03 0.531427 0.303E-02 0.013985 0.835E-04 16298.8568
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|
126 -231.561431 0.487E-03 0.531529 0.300E-02 0.013992 0.832E-04 16409.2289
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|
127 -231.561436 0.484E-03 0.531624 0.298E-02 0.013992 0.826E-04 16438.9569
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|
128 -231.561401 0.481E-03 0.531502 0.296E-02 0.013984 0.823E-04 16532.8946
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|
129 -231.561408 0.477E-03 0.531549 0.294E-02 0.013985 0.816E-04 16568.6403
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|
130 -231.561417 0.473E-03 0.531596 0.291E-02 0.013986 0.810E-04 16582.8322
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|
131 -231.561402 0.470E-03 0.531457 0.289E-02 0.013984 0.804E-04 16647.8280
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|
132 -231.561422 0.467E-03 0.531529 0.287E-02 0.013989 0.799E-04 16659.3285
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|
133 -231.561357 0.468E-03 0.531133 0.288E-02 0.013978 0.801E-04 16681.4577
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|
134 -231.561406 0.467E-03 0.531429 0.287E-02 0.013987 0.799E-04 16744.7599
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|
135 -231.561445 0.465E-03 0.531675 0.286E-02 0.013993 0.796E-04 16779.9188
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|
136 -231.561442 0.462E-03 0.531649 0.284E-02 0.013993 0.790E-04 16824.5079
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|
137 -231.561465 0.459E-03 0.531773 0.282E-02 0.013997 0.785E-04 16916.1062
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|
|
837 -231.560952 0.185E-03 0.528766 0.114E-02 0.013909 0.315E-04 30329.9928
|
|
839 -231.560954 0.185E-03 0.528778 0.114E-02 0.013909 0.315E-04 30340.8218
|
|
842 -231.560972 0.185E-03 0.528890 0.114E-02 0.013912 0.314E-04 30358.5144
|
|
843 -231.560968 0.184E-03 0.528865 0.113E-02 0.013911 0.314E-04 30381.5949
|
|
844 -231.560971 0.184E-03 0.528893 0.113E-02 0.013911 0.314E-04 30387.1207
|
|
845 -231.560980 0.184E-03 0.528963 0.113E-02 0.013913 0.313E-04 30391.4323
|
|
846 -231.560973 0.184E-03 0.528909 0.113E-02 0.013912 0.313E-04 30402.4163
|
|
848 -231.560981 0.184E-03 0.528968 0.113E-02 0.013913 0.313E-04 30416.0383
|
|
850 -231.560975 0.184E-03 0.528929 0.113E-02 0.013912 0.312E-04 30439.7688
|
|
851 -231.560975 0.183E-03 0.528915 0.113E-02 0.013912 0.312E-04 30457.4639
|
|
854 -231.560984 0.183E-03 0.528947 0.113E-02 0.013914 0.312E-04 30468.8354
|
|
856 -231.561011 0.184E-03 0.529129 0.113E-02 0.013918 0.313E-04 30481.9082
|
|
857 -231.561017 0.184E-03 0.529166 0.113E-02 0.013919 0.312E-04 30506.1897
|
|
859 -231.561020 0.183E-03 0.529213 0.113E-02 0.013919 0.311E-04 30513.7770
|
|
862 -231.561025 0.182E-03 0.529254 0.112E-02 0.013920 0.310E-04 30534.7159
|
|
865 -231.561024 0.182E-03 0.529242 0.112E-02 0.013919 0.309E-04 30551.6917
|
|
866 -231.561029 0.182E-03 0.529275 0.112E-02 0.013920 0.309E-04 30573.9672
|
|
870 -231.561042 0.181E-03 0.529387 0.112E-02 0.013922 0.308E-04 30586.5940
|
|
871 -231.561054 0.181E-03 0.529457 0.112E-02 0.013924 0.308E-04 30617.3187
|
|
873 -231.561055 0.181E-03 0.529473 0.111E-02 0.013924 0.308E-04 30631.3477
|
|
876 -231.561048 0.181E-03 0.529438 0.111E-02 0.013922 0.307E-04 30639.2694
|
|
878 -231.561051 0.180E-03 0.529475 0.111E-02 0.013922 0.306E-04 30671.5293
|
|
879 -231.561046 0.180E-03 0.529437 0.111E-02 0.013921 0.306E-04 30687.5950
|
|
883 -231.561052 0.179E-03 0.529481 0.110E-02 0.013922 0.305E-04 30706.9123
|
|
884 -231.561050 0.179E-03 0.529464 0.110E-02 0.013922 0.305E-04 30743.2088
|
|
885 -231.561038 0.179E-03 0.529392 0.110E-02 0.013920 0.305E-04 30746.3892
|
|
886 -231.561045 0.179E-03 0.529421 0.110E-02 0.013922 0.305E-04 30758.9620
|
|
888 -231.561053 0.179E-03 0.529463 0.110E-02 0.013923 0.304E-04 30789.5606
|
|
889 -231.561056 0.179E-03 0.529484 0.110E-02 0.013924 0.304E-04 30812.5449
|
|
892 -231.561065 0.178E-03 0.529528 0.110E-02 0.013925 0.303E-04 30849.8412
|
|
893 -231.561062 0.178E-03 0.529515 0.110E-02 0.013925 0.303E-04 30858.0726
|
|
894 -231.561065 0.178E-03 0.529516 0.110E-02 0.013926 0.303E-04 30876.5242
|
|
896 -231.561069 0.178E-03 0.529534 0.109E-02 0.013926 0.302E-04 30909.2283
|
|
897 -231.561072 0.178E-03 0.529556 0.109E-02 0.013927 0.302E-04 30928.4501
|
|
901 -231.561072 0.177E-03 0.529541 0.109E-02 0.013927 0.301E-04 30961.5661
|
|
902 -231.561071 0.177E-03 0.529526 0.109E-02 0.013927 0.301E-04 30976.0435
|
|
903 -231.561071 0.177E-03 0.529527 0.109E-02 0.013927 0.301E-04 30984.2389
|
|
904 -231.561073 0.176E-03 0.529534 0.109E-02 0.013928 0.300E-04 31003.4480
|
|
905 -231.561063 0.177E-03 0.529467 0.109E-02 0.013926 0.300E-04 31022.9537
|
|
906 -231.561059 0.176E-03 0.529449 0.109E-02 0.013925 0.300E-04 31031.1929
|
|
909 -231.561058 0.176E-03 0.529416 0.108E-02 0.013926 0.300E-04 31050.3022
|
|
912 -231.561057 0.176E-03 0.529399 0.108E-02 0.013926 0.300E-04 31087.4281
|
|
914 -231.561075 0.176E-03 0.529532 0.108E-02 0.013928 0.300E-04 31090.4392
|
|
916 -231.561089 0.176E-03 0.529618 0.108E-02 0.013931 0.300E-04 31101.1187
|
|
918 -231.561087 0.176E-03 0.529617 0.108E-02 0.013930 0.299E-04 31136.5903
|
|
919 -231.561083 0.176E-03 0.529600 0.108E-02 0.013929 0.299E-04 31159.0644
|
|
921 -231.561085 0.175E-03 0.529604 0.108E-02 0.013930 0.298E-04 31178.1605
|
|
923 -231.561082 0.175E-03 0.529576 0.108E-02 0.013929 0.298E-04 31203.6898
|
|
926 -231.561090 0.175E-03 0.529608 0.108E-02 0.013931 0.298E-04 31219.2168
|
|
927 -231.561083 0.175E-03 0.529555 0.108E-02 0.013930 0.298E-04 31245.2601
|
|
929 -231.561083 0.175E-03 0.529538 0.107E-02 0.013931 0.297E-04 31264.1620
|
|
930 -231.561068 0.175E-03 0.529439 0.108E-02 0.013928 0.298E-04 31274.2656
|
|
933 -231.561074 0.175E-03 0.529455 0.108E-02 0.013930 0.298E-04 31305.9100
|
|
934 -231.561065 0.175E-03 0.529404 0.108E-02 0.013928 0.298E-04 31310.9049
|
|
935 -231.561064 0.175E-03 0.529407 0.108E-02 0.013928 0.298E-04 31331.2659
|
|
936 -231.561078 0.175E-03 0.529499 0.108E-02 0.013930 0.298E-04 31368.7843
|
|
938 -231.561083 0.175E-03 0.529529 0.108E-02 0.013931 0.298E-04 31377.2769
|
|
939 -231.561082 0.175E-03 0.529524 0.108E-02 0.013931 0.298E-04 31392.3208
|
|
943 -231.561089 0.175E-03 0.529564 0.108E-02 0.013932 0.297E-04 31434.0224
|
|
945 -231.561087 0.174E-03 0.529551 0.107E-02 0.013932 0.296E-04 31447.1722
|
|
947 -231.561096 0.174E-03 0.529611 0.107E-02 0.013933 0.296E-04 31484.7013
|
|
948 -231.561091 0.174E-03 0.529583 0.107E-02 0.013932 0.296E-04 31514.5300
|
|
951 -231.561085 0.174E-03 0.529537 0.107E-02 0.013931 0.295E-04 31542.2170
|
|
952 -231.561077 0.173E-03 0.529490 0.107E-02 0.013930 0.295E-04 31550.0962
|
|
954 -231.561086 0.173E-03 0.529548 0.107E-02 0.013931 0.294E-04 31562.1984
|
|
957 -231.561072 0.173E-03 0.529473 0.107E-02 0.013929 0.294E-04 31598.9753
|
|
958 -231.561066 0.173E-03 0.529435 0.107E-02 0.013928 0.294E-04 31608.0139
|
|
959 -231.561065 0.173E-03 0.529425 0.107E-02 0.013928 0.294E-04 31618.9379
|
|
961 -231.561059 0.173E-03 0.529393 0.106E-02 0.013926 0.294E-04 31640.6441
|
|
962 -231.561063 0.173E-03 0.529423 0.106E-02 0.013927 0.293E-04 31666.2035
|
|
965 -231.561072 0.173E-03 0.529451 0.106E-02 0.013929 0.293E-04 31686.4398
|
|
966 -231.561079 0.173E-03 0.529491 0.106E-02 0.013930 0.293E-04 31712.0047
|
|
967 -231.561077 0.172E-03 0.529469 0.106E-02 0.013930 0.293E-04 31723.3226
|
|
969 -231.561075 0.172E-03 0.529477 0.106E-02 0.013929 0.293E-04 31731.2184
|
|
971 -231.561065 0.172E-03 0.529415 0.106E-02 0.013928 0.293E-04 31763.7265
|
|
974 -231.561059 0.172E-03 0.529384 0.106E-02 0.013926 0.292E-04 31801.2706
|
|
978 -231.561056 0.171E-03 0.529369 0.106E-02 0.013926 0.291E-04 31813.2086
|
|
979 -231.561067 0.172E-03 0.529434 0.106E-02 0.013928 0.291E-04 31831.7165
|
|
980 -231.561072 0.171E-03 0.529455 0.106E-02 0.013929 0.291E-04 31839.4723
|
|
982 -231.561077 0.171E-03 0.529486 0.105E-02 0.013930 0.291E-04 31860.4759
|
|
985 -231.561074 0.171E-03 0.529480 0.105E-02 0.013929 0.290E-04 31900.7126
|
|
986 -231.561074 0.171E-03 0.529484 0.105E-02 0.013929 0.290E-04 31902.4080
|
|
987 -231.561071 0.171E-03 0.529465 0.105E-02 0.013928 0.290E-04 31945.2593
|
|
988 -231.561068 0.170E-03 0.529449 0.105E-02 0.013928 0.289E-04 31964.3743
|
|
994 -231.561068 0.170E-03 0.529469 0.105E-02 0.013927 0.288E-04 31970.7352
|
|
996 -231.561072 0.169E-03 0.529501 0.104E-02 0.013928 0.288E-04 32013.2970
|
|
999 -231.561086 0.169E-03 0.529573 0.104E-02 0.013931 0.287E-04 32029.2398
|
|
1000 -231.561081 0.169E-03 0.529537 0.104E-02 0.013930 0.287E-04 32035.3755
|
|
1003 -231.561092 0.169E-03 0.529613 0.104E-02 0.013931 0.287E-04 32075.5150
|
|
1011 -231.561083 0.168E-03 0.529571 0.103E-02 0.013930 0.285E-04 32108.3457
|
|
1012 -231.561093 0.168E-03 0.529632 0.104E-02 0.013931 0.286E-04 32198.4693
|
|
1021 -231.561058 0.168E-03 0.529424 0.103E-02 0.013925 0.285E-04 32199.8797
|
|
1028 -231.561073 0.167E-03 0.529525 0.103E-02 0.013928 0.283E-04 32204.6361
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.392882926395402E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33990.833365 s ] [ CPU TIME: 4229832.089177 s ] <<<<< ..
|
|
|
|
* Number of generators 41942993
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33991.780823 s ] [ CPU TIME: 4229833.036474 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942993
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9007926881243868
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -231.47682028
|
|
# PT2 -0.08426145 0.00016687
|
|
# rPT2 -0.08310391 0.00016458
|
|
#
|
|
# E+PT2 -231.56108173 0.00016687
|
|
# E+rPT2 -231.55992419 0.00016458
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.290795494736491E-003
|
|
E = -231.476820281983
|
|
Variance = 0.529580615791965 +/- 1.028451744080931E-003
|
|
PT norm = 0.118020461208868 +/- 1.199268217128390E-004
|
|
PT2 = -8.426144652810422E-002 +/- 1.668731463839329E-004
|
|
rPT2 = -8.310390640462655E-002 +/- 1.645807295025549E-004
|
|
E+PT2 = -231.561081728511 +/- 1.668731463839329E-004
|
|
E+rPT2 = -231.559924188387 +/- 1.645807295025549E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.325882 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34006.853446 s ] [ CPU TIME: 4231415.562237 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 = 203.879818464995
|
|
Ven = -945.361888448256
|
|
Vee = 278.690622315262
|
|
Vecp = 0.000000000000000E+000
|
|
T = 231.314627386017
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.325909 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34075.803053 s ] [ CPU TIME: 4240240.464112 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34075.829048 s ] [ CPU TIME: 4240243.762956 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34075.842617 s ] [ CPU TIME: 4240245.480171 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34075.928627 s ] [ CPU TIME: 4240256.385370 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 2350502
|
|
* Number of unique beta determinants 2350645
|
|
|
|
.. >>>>> [ RES MEM : 45.166889 GB ] [ VIRT MEM : 63.154255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35625.495070 s ] [ CPU TIME: 4391157.132560 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 129.8385240957141
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -231.4768202820 0.007291 0.234E-02
|
|
1 -231.4892932360 0.006984 0.178E-03
|
|
2 -231.4895033076 0.006965 0.119E-04
|
|
3 -231.4895370607 0.006999 0.148E-05
|
|
4 -231.4895424782 0.007007 0.380E-06
|
|
5 -231.4895435623 0.006998 0.631E-07
|
|
6 -231.4895437670 0.006993 0.137E-07
|
|
7 -231.4895438077 0.006993 0.260E-08
|
|
8 -231.4895438156 0.006993 0.469E-09
|
|
9 -231.4895438170 0.006993 0.907E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 128.255142 GB ] [ VIRT MEM : 175.204414 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48847.845405 s ] [ CPU TIME: 5688424.892627 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.880085 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48854.688569 s ] [ CPU TIME: 5688431.735433 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -231.4895438170276
|
|
* S^2 of state 1 0.6992924656129721E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 43.871414 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49275.317156 s ] [ CPU TIME: 5692330.432900 s ] <<<<< ..
|
|
|
|
* Number of generators 83885979
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 42.041294 GB ] [ VIRT MEM : 55.341652 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49304.247580 s ] [ CPU TIME: 5693159.467947 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885979
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -231.4895438170276
|
|
|
|
.. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49358.216268 s ] [ CPU TIME: 5698309.800907 s ] <<<<< ..
|
|
|
|
* Number of generators 83885979
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49360.514288 s ] [ CPU TIME: 5698312.098679 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885979
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 85514545
|
|
* Number of fragmented tasks 30350
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 81.96722801525146
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|