1966 lines
144 KiB
Plaintext
1966 lines
144 KiB
Plaintext
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Master : irene5488
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Slaves : irene5505,irene5497,irene5503,irene5501,irene5500,irene5498,irene5499,irene5508,irene5491,irene5506,irene5495,irene5492,irene5494,irene5490,irene5489,irene5502,irene5493,irene5507,irene5496
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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 pyrazine
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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 14:50:23
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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 : pyrazine
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Task server running : tcp://10.131.10.49:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.030220 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038866 s ] [ CPU TIME: 0.303716 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122280 s ] [ CPU TIME: 10.900890 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 : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124349 s ] [ CPU TIME: 11.164411 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126624 s ] [ CPU TIME: 11.450671 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131235 s ] [ CPU TIME: 12.028787 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131962 s ] [ CPU TIME: 12.121502 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132681 s ] [ CPU TIME: 12.211578 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137416 s ] [ CPU TIME: 12.766280 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141898 s ] [ CPU TIME: 13.312730 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017029 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212229 s ] [ CPU TIME: 22.175707 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017029 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.213875 s ] [ CPU TIME: 22.385984 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017197 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219090 s ] [ CPU TIME: 23.041556 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.291744 s ] [ CPU TIME: 27.890587 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294419 s ] [ CPU TIME: 28.095167 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.330362 s ] [ CPU TIME: 32.662652 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.335827 s ] [ CPU TIME: 33.358222 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.339677 s ] [ CPU TIME: 33.846470 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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N 7.000000 -1.410893 0.000000 0.000000
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N 7.000000 1.410893 0.000000 0.000000
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C 6.000000 -0.695926 1.128146 0.000000
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C 6.000000 -0.695926 -1.128146 0.000000
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C 6.000000 0.695926 1.128146 0.000000
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C 6.000000 0.695926 -1.128146 0.000000
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H 1.000000 -1.244806 2.057184 0.000000
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H 1.000000 -1.244806 -2.057184 0.000000
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H 1.000000 1.244806 2.057184 0.000000
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H 1.000000 1.244806 -2.057184 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0791 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.836784362793 MB
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Number of AO integrals : 9730229
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cpu time : 390.730501000000 s
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wall time : 3.40620303153992 s ( x 114.711453598629 )
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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 : 0.158066 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.534446 s ] [ CPU TIME: 402.238792 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.364544 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.654435 s ] [ CPU TIME: 410.211376 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.364544 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.655461 s ] [ CPU TIME: 410.346093 s ] <<<<< ..
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30.90909 % in 2.60564613342285 s 128.323188781738 MB
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Molecular integrals provided:
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Size of MO map 128.513084411621 MB
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Number of MO integrals: 7810548
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cpu time : 317.092170000000 s
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wall time : 3.14239811897278 s ( x 100.907701059742 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.678617 s ] [ CPU TIME: 719.694126 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.680630 s ] [ CPU TIME: 719.950407 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 : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.687443 s ] [ CPU TIME: 720.819420 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.691848 s ] [ CPU TIME: 721.377967 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 : 3.065502 GB ] [ VIRT MEM : 12.210712 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.260031 s ] [ CPU TIME: 2339.743794 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 : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 165.630309 s ] [ CPU TIME: 2738.085698 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 165.657535 s ] [ CPU TIME: 2738.086107 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 165.667281 s ] [ CPU TIME: 2738.086472 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1428763
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* Number of unique beta determinants 1428079
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.021137 s ] [ CPU TIME: 4074.708976 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.021914 s ] [ CPU TIME: 4074.812528 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.023741 s ] [ CPU TIME: 4075.045250 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.928585 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.151442 s ] [ CPU TIME: 4091.166057 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.928741 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.167976 s ] [ CPU TIME: 4093.283555 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.928741 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.168873 s ] [ CPU TIME: 4093.397877 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.931301 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.187903 s ] [ CPU TIME: 4095.832729 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 : 12.801670 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.527026 s ] [ CPU TIME: 43756.379568 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.801674 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.527275 s ] [ CPU TIME: 43756.379790 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820441706551
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 12.801674 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.539912 s ] [ CPU TIME: 43756.380157 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.145519 GB ] [ VIRT MEM : 29.754742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.150276 s ] [ CPU TIME: 43825.312297 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.145645 GB ] [ VIRT MEM : 29.754742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 592.685851 s ] [ CPU TIME: 43851.666432 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 595.300063 s ] [ CPU TIME: 44064.083328 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 595.324971 s ] [ CPU TIME: 44064.083752 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 595.417871 s ] [ CPU TIME: 44064.084129 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 595.606192 s ] [ CPU TIME: 44064.084525 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 595.642159 s ] [ CPU TIME: 44064.085026 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 595.654439 s ] [ CPU TIME: 44064.085555 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 595.656933 s ] [ CPU TIME: 44064.085925 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 595.676528 s ] [ CPU TIME: 44064.086312 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.001251 GB ] [ VIRT MEM : 30.090588 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 595.746360 s ] [ CPU TIME: 44067.802308 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.242607 GB ] [ VIRT MEM : 31.444103 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.088330 s ] [ CPU TIME: 44090.465305 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.435759 s ] [ CPU TIME: 44134.905492 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.436772 s ] [ CPU TIME: 44135.038316 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.439830 s ] [ CPU TIME: 44135.425336 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.448772 s ] [ CPU TIME: 44136.563505 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 596.449032 s ] [ CPU TIME: 44136.596761 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 66.24962629377842
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5150134488 0.006746 0.671E-10
|
||
|
|
1 -263.5150134490 0.006746 0.226E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.866802 GB ] [ VIRT MEM : 89.294811 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1272.407799 s ] [ CPU TIME: 110144.186922 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.679245 GB ] [ VIRT MEM : 32.576042 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1273.676227 s ] [ CPU TIME: 110145.454528 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5150134489988
|
||
|
|
* S^2 of state 1 0.6746212725894227E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.109467 GB ] [ VIRT MEM : 30.857285 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1488.871335 s ] [ CPU TIME: 111971.724778 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.828285 GB ] [ VIRT MEM : 32.747921 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1490.300386 s ] [ CPU TIME: 111978.300838 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.146236 GB ] [ VIRT MEM : 33.091675 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1490.655856 s ] [ CPU TIME: 112023.771190 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.146236 GB ] [ VIRT MEM : 33.091675 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1490.656779 s ] [ CPU TIME: 112023.892675 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.038288 GB ] [ VIRT MEM : 27.662083 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1502.018109 s ] [ CPU TIME: 112444.112946 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942986
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.671406 GB ] [ VIRT MEM : 33.474609 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1504.464376 s ] [ CPU TIME: 112470.503589 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5150134489988
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.589245 GB ] [ VIRT MEM : 37.697117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1521.576172 s ] [ CPU TIME: 114348.746760 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.589245 GB ] [ VIRT MEM : 37.697117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1522.421653 s ] [ CPU TIME: 114349.591942 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42984539
|
||
|
|
* Number of fragmented tasks 19267
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 62.58763597987592
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 98
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 59.577110 GB ] [ VIRT MEM : 82.851086 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1635.412191 s ] [ CPU TIME: 116239.562691 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.570858 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1641.129539 s ] [ CPU TIME: 116903.523191 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.580173 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1641.131058 s ] [ CPU TIME: 116903.722263 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.587475 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1641.132125 s ] [ CPU TIME: 116903.860069 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.593266 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1641.133145 s ] [ CPU TIME: 116903.991155 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -263.596178 0.601E-02 0.550985 0.384E-01 0.012384 0.943E-03 1557.9219
|
||
|
|
4 -263.595808 0.405E-02 0.550314 0.258E-01 0.012282 0.643E-03 1927.9178
|
||
|
|
5 -263.592947 0.433E-02 0.532972 0.269E-01 0.011823 0.691E-03 2261.6673
|
||
|
|
6 -263.591001 0.404E-02 0.521223 0.249E-01 0.011498 0.653E-03 2657.6444
|
||
|
|
7 -263.589851 0.359E-02 0.516236 0.215E-01 0.011263 0.599E-03 2898.6478
|
||
|
|
8 -263.588818 0.327E-02 0.510613 0.194E-01 0.011073 0.552E-03 3232.5905
|
||
|
|
9 -263.588401 0.290E-02 0.506210 0.176E-01 0.011038 0.486E-03 3599.2593
|
||
|
|
10 -263.588792 0.262E-02 0.508566 0.159E-01 0.011105 0.438E-03 3708.5194
|
||
|
|
11 -263.588603 0.237E-02 0.507328 0.144E-01 0.011068 0.397E-03 3817.9279
|
||
|
|
12 -263.588189 0.220E-02 0.504839 0.134E-01 0.010993 0.369E-03 4101.6684
|
||
|
|
13 -263.588060 0.202E-02 0.503363 0.123E-01 0.010990 0.339E-03 4216.9519
|
||
|
|
14 -263.587847 0.188E-02 0.503220 0.114E-01 0.010929 0.320E-03 4457.1546
|
||
|
|
15 -263.588475 0.186E-02 0.506638 0.112E-01 0.011043 0.319E-03 4687.1559
|
||
|
|
17 -263.589400 0.176E-02 0.512686 0.107E-01 0.011187 0.297E-03 4738.3957
|
||
|
|
18 -263.589320 0.166E-02 0.512262 0.101E-01 0.011173 0.280E-03 4983.2458
|
||
|
|
19 -263.589112 0.158E-02 0.511246 0.960E-02 0.011134 0.268E-03 5275.0407
|
||
|
|
20 -263.588801 0.153E-02 0.509458 0.928E-02 0.011081 0.259E-03 5579.6689
|
||
|
|
21 -263.588372 0.152E-02 0.506558 0.930E-02 0.011015 0.255E-03 5581.5079
|
||
|
|
22 -263.588425 0.145E-02 0.507125 0.888E-02 0.011018 0.243E-03 5677.9983
|
||
|
|
23 -263.588105 0.142E-02 0.505331 0.867E-02 0.010962 0.239E-03 5757.5542
|
||
|
|
24 -263.587892 0.138E-02 0.504126 0.840E-02 0.010924 0.232E-03 5897.2519
|
||
|
|
25 -263.587761 0.133E-02 0.503048 0.812E-02 0.010908 0.223E-03 6014.7002
|
||
|
|
26 -263.587536 0.129E-02 0.501577 0.794E-02 0.010873 0.217E-03 6051.6439
|
||
|
|
27 -263.587218 0.128E-02 0.499413 0.794E-02 0.010823 0.215E-03 6310.9299
|
||
|
|
28 -263.587124 0.124E-02 0.498544 0.770E-02 0.010816 0.207E-03 6560.5040
|
||
|
|
29 -263.587194 0.120E-02 0.499252 0.746E-02 0.010820 0.200E-03 6781.0164
|
||
|
|
30 -263.587525 0.120E-02 0.501475 0.755E-02 0.010869 0.199E-03 7027.6790
|
||
|
|
31 -263.587440 0.117E-02 0.500888 0.733E-02 0.010858 0.193E-03 7054.8292
|
||
|
|
32 -263.587701 0.116E-02 0.502482 0.727E-02 0.010901 0.192E-03 7261.1098
|
||
|
|
33 -263.587657 0.113E-02 0.502259 0.705E-02 0.010892 0.186E-03 7346.6142
|
||
|
|
34 -263.587829 0.111E-02 0.503409 0.693E-02 0.010918 0.182E-03 7593.5262
|
||
|
|
35 -263.588062 0.110E-02 0.505242 0.698E-02 0.010948 0.180E-03 7712.3758
|
||
|
|
36 -263.588091 0.107E-02 0.505328 0.678E-02 0.010953 0.175E-03 7749.3007
|
||
|
|
37 -263.588328 0.107E-02 0.506670 0.674E-02 0.010994 0.174E-03 7779.3929
|
||
|
|
38 -263.588328 0.104E-02 0.506628 0.656E-02 0.010995 0.170E-03 7830.3793
|
||
|
|
39 -263.588277 0.101E-02 0.506541 0.639E-02 0.010984 0.166E-03 7926.5103
|
||
|
|
40 -263.588099 0.100E-02 0.505522 0.631E-02 0.010952 0.165E-03 7988.3774
|
||
|
|
41 -263.588373 0.101E-02 0.507410 0.644E-02 0.010993 0.166E-03 8170.0360
|
||
|
|
42 -263.588124 0.102E-02 0.505501 0.657E-02 0.010960 0.165E-03 8347.2447
|
||
|
|
43 -263.587855 0.103E-02 0.503646 0.668E-02 0.010920 0.166E-03 8556.2778
|
||
|
|
44 -263.587825 0.101E-02 0.503305 0.653E-02 0.010919 0.162E-03 8581.8056
|
||
|
|
45 -263.587793 0.987E-03 0.503192 0.639E-02 0.010911 0.159E-03 8670.1160
|
||
|
|
46 -263.587877 0.969E-03 0.503562 0.625E-02 0.010929 0.156E-03 8698.2669
|
||
|
|
47 -263.588033 0.961E-03 0.504602 0.621E-02 0.010953 0.155E-03 8899.3683
|
||
|
|
48 -263.588240 0.964E-03 0.505922 0.622E-02 0.010986 0.155E-03 8909.2782
|
||
|
|
49 -263.588250 0.944E-03 0.505924 0.609E-02 0.010989 0.152E-03 8987.3104
|
||
|
|
50 -263.588221 0.925E-03 0.505800 0.597E-02 0.010983 0.149E-03 9101.2790
|
||
|
|
51 -263.588247 0.907E-03 0.505945 0.585E-02 0.010987 0.146E-03 9185.7712
|
||
|
|
52 -263.588403 0.903E-03 0.506988 0.583E-02 0.011011 0.145E-03 9245.6507
|
||
|
|
53 -263.588316 0.890E-03 0.506473 0.574E-02 0.010998 0.143E-03 9300.8437
|
||
|
|
54 -263.588264 0.875E-03 0.506220 0.564E-02 0.010987 0.141E-03 9423.2808
|
||
|
|
55 -263.588518 0.895E-03 0.507734 0.574E-02 0.011031 0.145E-03 9450.4609
|
||
|
|
56 -263.588375 0.890E-03 0.506862 0.571E-02 0.011007 0.144E-03 9495.7899
|
||
|
|
58 -263.588357 0.861E-03 0.506668 0.554E-02 0.011005 0.139E-03 9625.7417
|
||
|
|
60 -263.588383 0.841E-03 0.506667 0.545E-02 0.011013 0.135E-03 9642.1295
|
||
|
|
61 -263.588442 0.830E-03 0.507049 0.537E-02 0.011022 0.134E-03 9750.0462
|
||
|
|
62 -263.588644 0.841E-03 0.508155 0.540E-02 0.011060 0.137E-03 9769.9826
|
||
|
|
63 -263.588652 0.828E-03 0.508118 0.531E-02 0.011063 0.134E-03 9863.9553
|
||
|
|
64 -263.588521 0.825E-03 0.507114 0.533E-02 0.011045 0.134E-03 9889.2167
|
||
|
|
65 -263.588606 0.817E-03 0.507679 0.527E-02 0.011059 0.132E-03 9955.5380
|
||
|
|
67 -263.588572 0.797E-03 0.507470 0.513E-02 0.011053 0.129E-03 10006.1634
|
||
|
|
68 -263.588523 0.787E-03 0.507150 0.507E-02 0.011045 0.128E-03 10054.1321
|
||
|
|
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211 -263.587497 0.419E-03 0.500249 0.277E-02 0.010892 0.665E-04 14466.7905
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213 -263.587448 0.417E-03 0.499939 0.276E-02 0.010884 0.661E-04 14501.5802
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220 -263.587491 0.409E-03 0.500351 0.271E-02 0.010887 0.646E-04 14674.4225
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223 -263.587481 0.405E-03 0.500368 0.269E-02 0.010884 0.640E-04 14725.4927
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224 -263.587590 0.417E-03 0.501066 0.276E-02 0.010901 0.661E-04 14765.3943
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226 -263.587622 0.417E-03 0.501262 0.275E-02 0.010907 0.662E-04 14793.2624
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227 -263.587657 0.416E-03 0.501476 0.274E-02 0.010913 0.662E-04 14808.1489
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228 -263.587676 0.415E-03 0.501554 0.273E-02 0.010917 0.660E-04 14845.1209
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||
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229 -263.587694 0.413E-03 0.501653 0.272E-02 0.010920 0.658E-04 14882.4949
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||
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230 -263.587692 0.412E-03 0.501623 0.271E-02 0.010920 0.655E-04 14897.0966
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231 -263.587680 0.410E-03 0.501597 0.270E-02 0.010917 0.653E-04 14915.0449
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232 -263.587696 0.409E-03 0.501712 0.269E-02 0.010920 0.650E-04 14962.3876
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||
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234 -263.587657 0.406E-03 0.501464 0.267E-02 0.010913 0.646E-04 14992.7066
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||
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235 -263.587631 0.405E-03 0.501269 0.267E-02 0.010909 0.645E-04 15004.1529
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||
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236 -263.587619 0.404E-03 0.501195 0.266E-02 0.010907 0.642E-04 15018.8463
|
||
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237 -263.587603 0.403E-03 0.501042 0.266E-02 0.010906 0.640E-04 15031.7537
|
||
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|
|
1558 -263.588367 0.151E-03 0.506168 0.994E-03 0.011023 0.240E-04 25562.0144
|
||
|
|
1568 -263.588387 0.151E-03 0.506296 0.992E-03 0.011026 0.239E-04 25589.1464
|
||
|
|
1574 -263.588395 0.150E-03 0.506362 0.990E-03 0.011027 0.239E-04 25607.5639
|
||
|
|
1575 -263.588410 0.151E-03 0.506455 0.994E-03 0.011030 0.240E-04 25622.9680
|
||
|
|
1577 -263.588410 0.151E-03 0.506462 0.994E-03 0.011030 0.240E-04 25640.8626
|
||
|
|
1586 -263.588392 0.151E-03 0.506328 0.994E-03 0.011027 0.239E-04 25647.6145
|
||
|
|
1587 -263.588388 0.151E-03 0.506308 0.993E-03 0.011026 0.239E-04 25658.6970
|
||
|
|
1594 -263.588403 0.151E-03 0.506414 0.992E-03 0.011029 0.239E-04 25663.4279
|
||
|
|
1600 -263.588400 0.150E-03 0.506406 0.988E-03 0.011028 0.238E-04 25681.8040
|
||
|
|
1603 -263.588401 0.150E-03 0.506412 0.987E-03 0.011028 0.238E-04 25687.9274
|
||
|
|
1606 -263.588416 0.150E-03 0.506518 0.987E-03 0.011030 0.238E-04 25692.5252
|
||
|
|
1608 -263.588412 0.150E-03 0.506497 0.986E-03 0.011029 0.237E-04 25695.9814
|
||
|
|
1611 -263.588409 0.149E-03 0.506474 0.985E-03 0.011029 0.237E-04 25711.4379
|
||
|
|
1613 -263.588412 0.149E-03 0.506492 0.984E-03 0.011029 0.237E-04 25727.6023
|
||
|
|
1614 -263.588410 0.149E-03 0.506475 0.983E-03 0.011029 0.236E-04 25731.5553
|
||
|
|
1620 -263.588411 0.149E-03 0.506499 0.982E-03 0.011029 0.236E-04 25758.1663
|
||
|
|
1626 -263.588416 0.149E-03 0.506532 0.979E-03 0.011030 0.236E-04 25777.8685
|
||
|
|
1630 -263.588414 0.148E-03 0.506509 0.977E-03 0.011030 0.235E-04 25792.9774
|
||
|
|
1632 -263.588411 0.148E-03 0.506486 0.976E-03 0.011030 0.235E-04 25799.7123
|
||
|
|
1634 -263.588411 0.148E-03 0.506482 0.975E-03 0.011030 0.235E-04 25809.8225
|
||
|
|
1637 -263.588421 0.148E-03 0.506556 0.975E-03 0.011031 0.234E-04 25818.2815
|
||
|
|
1641 -263.588430 0.148E-03 0.506617 0.975E-03 0.011032 0.234E-04 25827.1747
|
||
|
|
1643 -263.588429 0.148E-03 0.506612 0.974E-03 0.011032 0.234E-04 25828.6837
|
||
|
|
1646 -263.588430 0.148E-03 0.506616 0.972E-03 0.011032 0.234E-04 25845.9254
|
||
|
|
1647 -263.588430 0.147E-03 0.506613 0.972E-03 0.011032 0.234E-04 25851.7739
|
||
|
|
1648 -263.588424 0.147E-03 0.506574 0.972E-03 0.011031 0.234E-04 25858.5245
|
||
|
|
1650 -263.588415 0.147E-03 0.506522 0.972E-03 0.011030 0.234E-04 25870.9863
|
||
|
|
1654 -263.588419 0.147E-03 0.506546 0.969E-03 0.011030 0.233E-04 25892.6852
|
||
|
|
1663 -263.588406 0.147E-03 0.506454 0.966E-03 0.011029 0.232E-04 25901.9008
|
||
|
|
1664 -263.588406 0.146E-03 0.506458 0.966E-03 0.011028 0.232E-04 25994.1519
|
||
|
|
1689 -263.588405 0.145E-03 0.506464 0.958E-03 0.011028 0.231E-04 25995.1551
|
||
|
|
1709 -263.588430 0.145E-03 0.506615 0.955E-03 0.011032 0.230E-04 25999.4673
|
||
|
|
1713 -263.588431 0.145E-03 0.506618 0.954E-03 0.011032 0.230E-04 26001.6548
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.103172478225765E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.464268 GB ] [ VIRT MEM : 40.143246 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27797.340110 s ] [ CPU TIME: 3441838.926919 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.464268 GB ] [ VIRT MEM : 40.143246 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27798.247358 s ] [ CPU TIME: 3441839.833831 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9179158459819531
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.51501345
|
||
|
|
# PT2 -0.07341395 0.00014456
|
||
|
|
# rPT2 -0.07261291 0.00014299
|
||
|
|
#
|
||
|
|
# E+PT2 -263.58842740 0.00014456
|
||
|
|
# E+rPT2 -263.58762636 0.00014299
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.746212725894227E-003
|
||
|
|
E = -263.515013448999
|
||
|
|
Variance = 0.506596064049237 +/- 9.521534591058381E-004
|
||
|
|
PT norm = 0.105032017891011 +/- 1.091612300250521E-004
|
||
|
|
PT2 = -7.341395328830691E-002 +/- 1.445642690966225E-004
|
||
|
|
rPT2 = -7.261290767519468E-002 +/- 1.429868772196607E-004
|
||
|
|
E+PT2 = -263.588427402287 +/- 1.445642690966225E-004
|
||
|
|
E+rPT2 = -263.587626356674 +/- 1.429868772196607E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.981483 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27817.964864 s ] [ CPU TIME: 3444024.547254 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 = 209.082044170655
|
||
|
|
Ven = -1032.28005948246
|
||
|
|
Vee = 296.368953454602
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.314048408206
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.981529 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27874.723998 s ] [ CPU TIME: 3451288.973355 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27874.735861 s ] [ CPU TIME: 3451290.477244 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27874.754776 s ] [ CPU TIME: 3451292.874672 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27874.940120 s ] [ CPU TIME: 3451316.394930 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2467512
|
||
|
|
* Number of unique beta determinants 2466278
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.296986 GB ] [ VIRT MEM : 63.325665 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29492.267870 s ] [ CPU TIME: 3606259.580933 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) 130.4519512690604
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5150134490 0.006746 0.217E-02
|
||
|
|
1 -263.5279686775 0.006101 0.812E-04
|
||
|
|
2 -263.5281571885 0.006003 0.716E-05
|
||
|
|
3 -263.5281818210 0.006015 0.152E-05
|
||
|
|
4 -263.5281869957 0.006014 0.404E-06
|
||
|
|
5 -263.5281882172 0.006006 0.976E-07
|
||
|
|
6 -263.5281885168 0.006002 0.244E-07
|
||
|
|
7 -263.5281885944 0.006002 0.606E-08
|
||
|
|
8 -263.5281886139 0.006003 0.141E-08
|
||
|
|
9 -263.5281886188 0.006002 0.334E-09
|
||
|
|
10 -263.5281886199 0.006002 0.795E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 131.910854 GB ] [ VIRT MEM : 175.987476 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 43588.065484 s ] [ CPU TIME: 5004733.882021 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.785797 GB ] [ VIRT MEM : 62.549957 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 43595.655483 s ] [ CPU TIME: 5004741.438327 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5281886199164
|
||
|
|
* S^2 of state 1 0.6002403277852309E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.777710 GB ] [ VIRT MEM : 62.549957 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44092.718884 s ] [ CPU TIME: 5008631.012926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.302837 GB ] [ VIRT MEM : 54.841911 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44124.095859 s ] [ CPU TIME: 5009716.102053 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5281886199164
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 53.979572 GB ] [ VIRT MEM : 68.314404 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44184.125504 s ] [ CPU TIME: 5015712.590672 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 53.979572 GB ] [ VIRT MEM : 68.314404 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44185.929758 s ] [ CPU TIME: 5015714.394374 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 84965279
|
||
|
|
* Number of fragmented tasks 19894
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 67.16107209853828
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.585118 0.323E-02 0.408483 0.228E-01 0.008246 0.438E-03 3268.7873
|
||
|
|
4 -263.586103 0.242E-02 0.417168 0.181E-01 0.008356 0.318E-03 4017.0869
|
||
|
|
5 -263.587862 0.262E-02 0.427589 0.176E-01 0.008660 0.404E-03 4791.0957
|
||
|
|
6 -263.588045 0.212E-02 0.429858 0.144E-01 0.008665 0.325E-03 5572.5782
|
||
|
|
7 -263.588762 0.193E-02 0.435265 0.133E-01 0.008763 0.291E-03 6244.4142
|
||
|
|
8 -263.589447 0.181E-02 0.438114 0.118E-01 0.008912 0.294E-03 6952.8924
|
||
|
|
9 -263.589335 0.159E-02 0.437534 0.104E-01 0.008890 0.259E-03 7652.3260
|
||
|
|
10 -263.589124 0.143E-02 0.436619 0.931E-02 0.008847 0.235E-03 7773.7146
|
||
|
|
11 -263.589121 0.129E-02 0.435322 0.851E-02 0.008873 0.214E-03 7953.1298
|
||
|
|
12 -263.589667 0.130E-02 0.439482 0.884E-02 0.008944 0.208E-03 8437.2324
|
||
|
|
13 -263.589825 0.121E-02 0.439172 0.812E-02 0.009000 0.199E-03 8655.7979
|
||
|
|
14 -263.589620 0.113E-02 0.438041 0.759E-02 0.008962 0.188E-03 9251.3688
|
||
|
|
15 -263.589701 0.106E-02 0.438826 0.711E-02 0.008966 0.175E-03 9698.7824
|
||
|
|
16 -263.589677 0.989E-03 0.439001 0.664E-02 0.008958 0.164E-03 9740.8173
|
||
|
|
17 -263.589534 0.939E-03 0.437457 0.643E-02 0.008947 0.154E-03 9876.5184
|
||
|
|
18 -263.589649 0.893E-03 0.438268 0.611E-02 0.008964 0.146E-03 10270.4693
|
||
|
|
19 -263.589147 0.985E-03 0.434876 0.672E-02 0.008889 0.157E-03 10892.0143
|
||
|
|
20 -263.589135 0.934E-03 0.434922 0.637E-02 0.008884 0.149E-03 11509.4879
|
||
|
|
21 -263.589334 0.910E-03 0.435876 0.613E-02 0.008923 0.147E-03 11541.5064
|
||
|
|
22 -263.589371 0.868E-03 0.436159 0.585E-02 0.008926 0.140E-03 11834.7638
|
||
|
|
23 -263.589643 0.874E-03 0.438108 0.593E-02 0.008962 0.139E-03 11985.6287
|
||
|
|
24 -263.589598 0.838E-03 0.438036 0.567E-02 0.008952 0.133E-03 12245.7691
|
||
|
|
25 -263.589478 0.812E-03 0.437107 0.552E-02 0.008936 0.129E-03 12343.9109
|
||
|
|
26 -263.589767 0.833E-03 0.438861 0.559E-02 0.008986 0.134E-03 12434.7414
|
||
|
|
27 -263.589944 0.821E-03 0.439904 0.548E-02 0.009014 0.132E-03 12924.7006
|
||
|
|
28 -263.589840 0.798E-03 0.439169 0.533E-02 0.008998 0.128E-03 13433.6850
|
||
|
|
29 -263.590056 0.800E-03 0.440460 0.531E-02 0.009033 0.128E-03 13883.9336
|
||
|
|
30 -263.590050 0.773E-03 0.440513 0.512E-02 0.009030 0.124E-03 14366.9801
|
||
|
|
31 -263.589796 0.790E-03 0.438990 0.519E-02 0.008986 0.128E-03 14438.8817
|
||
|
|
32 -263.590123 0.833E-03 0.441306 0.554E-02 0.009033 0.132E-03 14869.0757
|
||
|
|
33 -263.590172 0.808E-03 0.441562 0.537E-02 0.009042 0.128E-03 15009.5440
|
||
|
|
34 -263.590129 0.785E-03 0.441514 0.521E-02 0.009031 0.125E-03 15490.6023
|
||
|
|
35 -263.590088 0.764E-03 0.441316 0.507E-02 0.009023 0.122E-03 15621.6287
|
||
|
|
36 -263.590035 0.744E-03 0.441205 0.492E-02 0.009010 0.119E-03 15802.9929
|
||
|
|
37 -263.590136 0.730E-03 0.441734 0.482E-02 0.009030 0.117E-03 15900.3121
|
||
|
|
38 -263.590244 0.719E-03 0.442549 0.476E-02 0.009046 0.115E-03 15974.3030
|
||
|
|
39 -263.590498 0.746E-03 0.444499 0.504E-02 0.009080 0.117E-03 16194.5644
|
||
|
|
40 -263.590657 0.744E-03 0.445485 0.501E-02 0.009107 0.118E-03 16389.6268
|
||
|
|
41 -263.590557 0.733E-03 0.444828 0.493E-02 0.009090 0.116E-03 16822.0335
|
||
|
|
42 -263.590694 0.728E-03 0.445862 0.492E-02 0.009109 0.115E-03 17222.0894
|
||
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