864 lines
46 KiB
Plaintext
864 lines
46 KiB
Plaintext
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Master : olympecomp258.bullx
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Slaves : olympecomp259.bullx,olympecomp261.bullx,olympecomp256.bullx,olympecomp253.bullx,olympecomp257.bullx,olympecomp260.bullx,olympecomp262.bullx,olympecomp255.bullx,olympecomp254.bullx
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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 cyclopentadiene.restart
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/12/2020 12:37:39
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : cyclopentadiene.restart
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Task server running : tcp://172.28.1.15:41279
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* mo_num 100
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029738 s ] [ CPU TIME: 1.982675 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039338 s ] [ CPU TIME: 2.586692 s ] <<<<< ..
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* N_int 2
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MO map initialized: 12753775
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052743 s ] [ CPU TIME: 3.475874 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065065 s ] [ CPU TIME: 4.312100 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111123 s ] [ CPU TIME: 7.492750 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114726 s ] [ CPU TIME: 7.736241 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120051 s ] [ CPU TIME: 8.059725 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124525 s ] [ CPU TIME: 8.332220 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011654 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130125 s ] [ CPU TIME: 8.722276 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011654 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131614 s ] [ CPU TIME: 8.828247 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013126 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.260186 s ] [ CPU TIME: 16.026716 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.263818 s ] [ CPU TIME: 16.266553 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013298 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.267373 s ] [ CPU TIME: 16.501558 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.269838 s ] [ CPU TIME: 16.664865 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10501265
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cpu time : 293.566403000000 s
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wall time : 4.85229516029358 s ( x 60.5005246593940 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.139915 GB ] [ VIRT MEM : 5.208889 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.009221 s ] [ CPU TIME: 302.841172 s ] <<<<< ..
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Buffers : 34.28730 MB / core
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Starting slaves
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18.09524 % in 5.59034991264343 s 232.511306762695 MB
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Molecular integrals provided:
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Size of MO map 232.915626525879 MB
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Number of MO integrals: 12749741
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cpu time : 483.280634000000 s
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wall time : 8.23500394821167 s ( x 58.6861447838104 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.667450 GB ] [ VIRT MEM : 5.784248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.221709 s ] [ CPU TIME: 785.869864 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.667660 GB ] [ VIRT MEM : 5.784248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.224378 s ] [ CPU TIME: 786.059331 s ] <<<<< ..
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* Number of determinants 41943040
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* Dimension of the psi arrays 41943040
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.289467 GB ] [ VIRT MEM : 6.410233 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.385558 s ] [ CPU TIME: 1974.821335 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.289467 GB ] [ VIRT MEM : 6.410233 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.386126 s ] [ CPU TIME: 1974.821709 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.789291 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.272222 s ] [ CPU TIME: 6546.557164 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.789368 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.377097 s ] [ CPU TIME: 6548.819452 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.789368 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.377901 s ] [ CPU TIME: 6548.872363 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.040936 GB ] [ VIRT MEM : 10.190140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.824026 s ] [ CPU TIME: 6729.856033 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.838728 s ] [ CPU TIME: 6730.823768 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.839586 s ] [ CPU TIME: 6730.882721 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.866136 s ] [ CPU TIME: 6732.684351 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.866940 s ] [ CPU TIME: 6732.739008 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 437.879672 s ] [ CPU TIME: 6733.615992 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3027048
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* Number of unique alpha determinants 3060083
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.287010 GB ] [ VIRT MEM : 19.953045 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.305506 s ] [ CPU TIME: 7354.580972 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.287010 GB ] [ VIRT MEM : 19.953045 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.574002 s ] [ CPU TIME: 7360.254832 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.290760 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.639801 s ] [ CPU TIME: 7364.799538 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.290760 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.640692 s ] [ CPU TIME: 7364.862558 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.291801 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.807700 s ] [ CPU TIME: 7365.180186 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.291958 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.834547 s ] [ CPU TIME: 7367.080794 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2237.152807 s ] [ CPU TIME: 124495.480616 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2237.153420 s ] [ CPU TIME: 124495.481003 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2237.153970 s ] [ CPU TIME: 124495.481365 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2237.154157 s ] [ CPU TIME: 124495.481493 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900156615400
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2237.154735 s ] [ CPU TIME: 124495.481858 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2239.494455 s ] [ CPU TIME: 124536.635233 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2239.508292 s ] [ CPU TIME: 124536.635758 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2239.509046 s ] [ CPU TIME: 124536.636261 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.830063 GB ] [ VIRT MEM : 28.455490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2240.449865 s ] [ CPU TIME: 124537.573555 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2241.563395 s ] [ CPU TIME: 124617.511559 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2241.564657 s ] [ CPU TIME: 124617.601887 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2241.565486 s ] [ CPU TIME: 124617.661092 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2241.565868 s ] [ CPU TIME: 124617.688510 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 64.66508470475674
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -193.4336989336 0.005144 0.166E-10
|
||
|
|
2 -193.4336989337 0.005144 0.867E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.779255 GB ] [ VIRT MEM : 76.895702 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5820.345786 s ] [ CPU TIME: 360588.212763 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.841938 GB ] [ VIRT MEM : 28.455742 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5822.589659 s ] [ CPU TIME: 360596.820559 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -193.4336989336754
|
||
|
|
* S^2 of state 1 0.5143627766786352E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.282078 GB ] [ VIRT MEM : 26.893154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6344.509256 s ] [ CPU TIME: 366552.237622 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.282078 GB ] [ VIRT MEM : 26.893154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6344.519696 s ] [ CPU TIME: 366552.940482 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6363.812152 s ] [ CPU TIME: 367014.937280 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6363.826555 s ] [ CPU TIME: 367015.959793 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41932448
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6363.917425 s ] [ CPU TIME: 367022.485659 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41932448
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of core MOs 5
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -193.4336989336754
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.527527 GB ] [ VIRT MEM : 31.770649 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6392.974634 s ] [ CPU TIME: 368281.280774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41932448
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.527527 GB ] [ VIRT MEM : 31.770649 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6393.061424 s ] [ CPU TIME: 368281.367292 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41932448
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 42604212
|
||
|
|
* Number of fragmented tasks 16241
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.66306594371796
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 95
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90 91 92 93 94 95
|
||
|
|
96 97 98 99 100
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.964603 GB ] [ VIRT MEM : 49.414444 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6536.600607 s ] [ CPU TIME: 369774.620026 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -193.4990333762 0.170E-02 0.4982292536 0.0088018251 807.2338
|
||
|
|
4 -193.4987098616 0.118E-02 0.4933110938 0.0088033362 986.6959
|
||
|
|
6 -193.4989488676 0.791E-03 0.4949270414 0.0088397515 1067.7089
|
||
|
|
7 -193.4987088358 0.727E-03 0.4936717698 0.0087982681 1235.7589
|
||
|
|
8 -193.4990028753 0.696E-03 0.4960407974 0.0088373229 1309.8339
|
||
|
|
10 -193.4988163598 0.562E-03 0.4948783587 0.0088081157 1343.0549
|
||
|
|
12 -193.4988078114 0.491E-03 0.4947356594 0.0088068687 1355.7799
|
||
|
|
14 -193.4989570144 0.420E-03 0.4962116086 0.0088220527 1421.7852
|
||
|
|
15 -193.4989633991 0.391E-03 0.4957562648 0.0088305648 1629.0879
|
||
|
|
21 -193.4987568063 0.387E-03 0.4941382791 0.0088042381 1704.6322
|
||
|
|
24 -193.4986936825 0.377E-03 0.4936177635 0.0087975668 1805.7310
|
||
|
|
25 -193.4986947869 0.361E-03 0.4938713878 0.0087947411 1835.7578
|
||
|
|
27 -193.4986411477 0.314E-03 0.4936355638 0.0087842751 1905.4080
|
||
|
|
28 -193.4986770724 0.304E-03 0.4937154624 0.0087916576 1948.6753
|
||
|
|
29 -193.4985639220 0.312E-03 0.4927575317 0.0087772841 2100.3130
|
||
|
|
33 -193.4986503978 0.326E-03 0.4933897685 0.0087893888 2102.1052
|
||
|
|
35 -193.4986078642 0.300E-03 0.4930464538 0.0087843591 2160.6460
|
||
|
|
36 -193.4985710170 0.294E-03 0.4927150175 0.0087800081 2392.4799
|
||
|
|
44 -193.4985819703 0.266E-03 0.4929036713 0.0087811744 2439.6818
|
||
|
|
49 -193.4986322808 0.237E-03 0.4931505637 0.0087912640 2554.8930
|
||
|
|
59 -193.4985432110 0.204E-03 0.4923389569 0.0087801377 2663.7690
|
||
|
|
62 -193.4986089977 0.200E-03 0.4927924561 0.0087900580 2666.9386
|
||
|
|
63 -193.4986018525 0.197E-03 0.4927830536 0.0087883436 2787.8779
|
||
|
|
70 -193.4985302341 0.186E-03 0.4920051245 0.0087822583 2803.4411
|
||
|
|
86 -193.4985186244 0.185E-03 0.4918972682 0.0087809174 2838.4721
|
||
|
|
95 -193.4985317935 0.171E-03 0.4918899762 0.0087842096 2843.4555
|
||
|
|
97 -193.4985154623 0.171E-03 0.4917964904 0.0087813200 2856.5813
|
||
|
|
100 -193.4985191320 0.163E-03 0.4918417106 0.0087819888 2877.5141
|
||
|
|
105 -193.4985639959 0.165E-03 0.4922922079 0.0087862236 2913.5210
|
||
|
|
107 -193.4985688522 0.162E-03 0.4923088770 0.0087870562 2960.8429
|
||
|
|
108 -193.4985786392 0.161E-03 0.4924530815 0.0087873634 2989.3780
|
||
|
|
114 -193.4986317040 0.160E-03 0.4931780510 0.0087899881 3036.2110
|
||
|
|
119 -193.4986423488 0.154E-03 0.4932681165 0.0087911323 3050.5750
|
||
|
|
120 -193.4986498196 0.153E-03 0.4932757133 0.0087927834 3061.8179
|
||
|
|
122 -193.4986789264 0.153E-03 0.4934009286 0.0087983878 3073.3830
|
||
|
|
123 -193.4986519811 0.154E-03 0.4931583815 0.0087951801 3126.7928
|
||
|
|
127 -193.4986387922 0.151E-03 0.4930640441 0.0087929896 3147.0959
|
||
|
|
128 -193.4986415137 0.150E-03 0.4930677305 0.0087936091 3158.3849
|
||
|
|
129 -193.4986188161 0.150E-03 0.4928513359 0.0087910342 3181.1168
|
||
|
|
132 -193.4986064521 0.147E-03 0.4927574127 0.0087892670 3188.9078
|
||
|
|
133 -193.4985323482 0.143E-03 0.4921716406 0.0087791725 3191.4301
|
||
|
|
134 -193.4985263025 0.142E-03 0.4921493982 0.0087781818 3207.8989
|
||
|
|
136 -193.4985330414 0.141E-03 0.4922526913 0.0087784051 3213.4992
|
||
|
|
137 -193.4985486591 0.141E-03 0.4924275936 0.0087797434 3227.6608
|
||
|
|
138 -193.4985603516 0.140E-03 0.4925402109 0.0087810198 3248.9980
|
||
|
|
139 -193.4985756899 0.140E-03 0.4926664194 0.0087829863 3311.3870
|
||
|
|
143 -193.4985776988 0.138E-03 0.4926326071 0.0087839599 3331.3391
|
||
|
|
146 -193.4985177859 0.138E-03 0.4920931012 0.0087771586 3363.3010
|
||
|
|
150 -193.4985062922 0.137E-03 0.4919400826 0.0087766281 3369.0525
|
||
|
|
152 -193.4984991693 0.135E-03 0.4918837909 0.0087757698 3393.3699
|
||
|
|
154 -193.4985042634 0.134E-03 0.4919600555 0.0087761565 3404.6099
|
||
|
|
155 -193.4985040542 0.133E-03 0.4919896622 0.0087756653 3425.4631
|
||
|
|
156 -193.4985216224 0.133E-03 0.4921250297 0.0087779343 3464.4666
|
||
|
|
157 -193.4985739621 0.130E-03 0.4925345992 0.0087847739 3465.6011
|
||
|
|
158 -193.4985719979 0.129E-03 0.4924977836 0.0087846967 3537.0146
|
||
|
|
159 -193.4985666112 0.129E-03 0.4924597670 0.0087838987 3653.1683
|
||
|
|
160 -193.4985543676 0.128E-03 0.4923437997 0.0087824874 3656.1339
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620197 GB ] [ VIRT MEM : 35.261871 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10213.742712 s ] [ CPU TIME: 614310.770483 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41932448
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620197 GB ] [ VIRT MEM : 35.261871 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10213.833653 s ] [ CPU TIME: 614310.861141 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41932448
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9067825910682842
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -193.43369893
|
||
|
|
# PT2 -0.06485373 0.00011350
|
||
|
|
# rPT2 -0.06428909 0.00011251
|
||
|
|
#
|
||
|
|
# E+PT2 -193.49855267 0.00011350
|
||
|
|
# E+rPT2 -193.49798802 0.00011251
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.143627766786352E-003
|
||
|
|
E = -193.433698933675
|
||
|
|
Variance = 0.492288299419557
|
||
|
|
PT norm = 9.371745336610252E-002
|
||
|
|
PT2 = -6.485373439511381E-002
|
||
|
|
rPT2 = -6.428908585709898E-002
|
||
|
|
E+PT2 = -193.498552668071 +/- 1.134983448710541E-004
|
||
|
|
E+rPT2 = -193.497988019533 +/- 1.125101724073360E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620316 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10236.184729 s ] [ CPU TIME: 615509.507678 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 = 156.890015661540
|
||
|
|
Ven = -762.965365618147
|
||
|
|
Vee = 219.385653693342
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 193.255997329589
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620399 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10652.427699 s ] [ CPU TIME: 645400.044780 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620419 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10652.440690 s ] [ CPU TIME: 645400.958277 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620430 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10652.464120 s ] [ CPU TIME: 645402.610281 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620441 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10652.511611 s ] [ CPU TIME: 645405.945615 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique beta determinants 4484452
|
||
|
|
* Number of unique alpha determinants 4582532
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.436916 GB ] [ VIRT MEM : 55.665680 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18109.245569 s ] [ CPU TIME: 1137762.914376 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 83886080
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 124.7876353450119
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -193.4336989340 0.005144 0.107E-02
|
||
|
|
2 -193.4424907608 0.006554 0.206E-03
|
||
|
|
3 -193.4428033755 0.006845 0.256E-04
|
||
|
|
4 -193.4428514475 0.006965 0.122E-05
|
||
|
|
5 -193.4428572552 0.006980 0.186E-06
|
||
|
|
6 -193.4428582732 0.006979 0.420E-07
|
||
|
|
7 -193.4428584963 0.006980 0.102E-07
|
||
|
|
8 -193.4428585499 0.006981 0.274E-08
|
||
|
|
9 -193.4428585633 0.006981 0.661E-09
|
||
|
|
10 -193.4428585665 0.006980 0.145E-09
|
||
|
|
11 -193.4428585672 0.006980 0.320E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 130.410645 GB ] [ VIRT MEM : 151.872562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100037.567293 s ] [ CPU TIME: 6580945.384471 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.785881 GB ] [ VIRT MEM : 54.995102 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100045.753656 s ] [ CPU TIME: 6580956.684163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -193.4428585672468
|
||
|
|
* S^2 of state 1 0.6980371598887794E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.850189 GB ] [ VIRT MEM : 45.473896 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 101154.533123 s ] [ CPU TIME: 6594324.253976 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83867829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.850189 GB ] [ VIRT MEM : 45.473896 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 101154.729660 s ] [ CPU TIME: 6594337.687909 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83867829
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -193.4428585672468
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.227684 GB ] [ VIRT MEM : 59.853127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 101225.801345 s ] [ CPU TIME: 6597312.378232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83867829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.227684 GB ] [ VIRT MEM : 59.853127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 101225.982485 s ] [ CPU TIME: 6597312.558875 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83867829
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 84567803
|
||
|
|
* Number of fragmented tasks 17161
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 31.92379601608962
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -193.5017150752 0.167E-02 0.4497513256 0.0079428605 1208.5738
|
||
|
|
4 -193.5011746412 0.128E-02 0.4444443744 0.0078837180 1411.9327
|
||
|
|
5 -193.5012671831 0.877E-03 0.4446747533 0.0079038235 1703.9787
|
||
|
|
6 -193.5012136275 0.789E-03 0.4438811850 0.0078992191 1706.6591
|
||
|
|
7 -193.5008924694 0.767E-03 0.4411386565 0.0078590179 1874.7494
|
||
|
|
8 -193.5010602037 0.682E-03 0.4420794217 0.0078871230 2046.9358
|
||
|
|
9 -193.5015660330 0.804E-03 0.4474296006 0.0079353514 2175.9397
|
||
|
|
10 -193.5020739535 0.848E-03 0.4529467062 0.0079809958 2226.7177
|
||
|
|
13 -193.5022151997 0.642E-03 0.4538524890 0.0080000385 2325.9879
|
||
|
|
14 -193.5023309394 0.586E-03 0.4548086314 0.0080137083 2532.8167
|
||
|
|
15 -193.5025787379 0.540E-03 0.4568563697 0.0080443328 2624.0088
|
||
|
|
17 -193.5027824276 0.502E-03 0.4587775084 0.0080680166 2631.5768
|
||
|
|
19 -193.5030808085 0.493E-03 0.4619684160 0.0080949226 2723.5577
|
||
|
|
20 -193.5030107720 0.455E-03 0.4612092666 0.0080898493 2944.1867
|
||
|
|
22 -193.5031288427 0.421E-03 0.4623937497 0.0081020158 3019.1423
|
||
|
|
23 -193.5030638221 0.404E-03 0.4614873597 0.0081001306 3083.7507
|
||
|
|
24 -193.5029542632 0.402E-03 0.4605297763 0.0080866470 3226.5898
|
||
|
|
28 -193.5029635390 0.349E-03 0.4608030567 0.0080843425 3296.4191
|
||
|
|
29 -193.5030714484 0.354E-03 0.4617474475 0.0080969436 3323.3917
|
||
|
|
30 -193.5031010171 0.343E-03 0.4619788361 0.0081002425 3495.7387
|
||
|
|
31 -193.5030574673 0.344E-03 0.4617944349 0.0080911780 3579.6398
|
||
|
|
32 -193.5031126289 0.338E-03 0.4622138591 0.0080984521 3646.1867
|
||
|
|
33 -193.5030957255 0.328E-03 0.4619417648 0.0080990911 3683.8208
|
||
|
|
34 -193.5029858325 0.331E-03 0.4609990721 0.0080865503 3866.6577
|
||
|
|
37 -193.5030675767 0.317E-03 0.4617376643 0.0080959449 3930.6139
|
||
|
|
39 -193.5029789768 0.316E-03 0.4608588505 0.0080868744 4074.7931
|
||
|
|
43 -193.5029206106 0.299E-03 0.4600537386 0.0080820672 4127.1237
|
||
|
|
45 -193.5027831554 0.292E-03 0.4588284667 0.0080653352 4275.0986
|
||
|
|
47 -193.5027528595 0.275E-03 0.4584778891 0.0080632047 4290.9458
|
||
|
|
48 -193.5026856643 0.277E-03 0.4577399124 0.0080570358 4357.5067
|
||
|
|
51 -193.5027021646 0.280E-03 0.4577623926 0.0080602100 4381.5447
|
||
|
|
52 -193.5027001658 0.276E-03 0.4576304857 0.0080618080 4546.1047
|
||
|
|
53 -193.5026800261 0.271E-03 0.4574104634 0.0080604530 4548.2918
|
||
|
|
54 -193.5026539314 0.267E-03 0.4571122165 0.0080582273 4644.7351
|
||
|
|
55 -193.5026522326 0.263E-03 0.4571258588 0.0080574709 4684.7934
|
||
|
|
58 -193.5025804161 0.252E-03 0.4566866700 0.0080455414 4793.4317
|
||
|
|
63 -193.5026483592 0.243E-03 0.4571707370 0.0080548292 4891.0290
|
||
|
|
68 -193.5026501016 0.226E-03 0.4570827057 0.0080561214 4893.7458
|
||
|
|
70 -193.5026809737 0.227E-03 0.4573629877 0.0080595149 4903.4886
|
||
|
|
71 -193.5026511609 0.226E-03 0.4570806693 0.0080559861 4963.6374
|
||
|
|
74 -193.5026178345 0.228E-03 0.4566871295 0.0080533816 5086.5446
|
||
|
|
86 -193.5025423559 0.198E-03 0.4558489919 0.0080461668 5119.3256
|
||
|
|
87 -193.5025425401 0.195E-03 0.4558763518 0.0080456881 5174.8080
|
||
|
|
88 -193.5025176592 0.195E-03 0.4556179375 0.0080431523 5190.2848
|
||
|
|
89 -193.5025412666 0.194E-03 0.4558354681 0.0080457239 5234.3309
|
||
|
|
91 -193.5025916073 0.194E-03 0.4563751072 0.0080507589 5275.5531
|
||
|
|
93 -193.5026031575 0.190E-03 0.4564824892 0.0080517376 5287.5087
|
||
|
|
94 -193.5025747708 0.190E-03 0.4561940194 0.0080489921 5299.8236
|
||
|
|
95 -193.5025523221 0.190E-03 0.4559872411 0.0080462724 5310.5926
|
||
|
|
96 -193.5025819594 0.190E-03 0.4562636206 0.0080497179 5355.4649
|
||
|
|
97 -193.5025836685 0.188E-03 0.4562620858 0.0080499568 5407.5566
|
||
|
|
100 -193.5026301362 0.187E-03 0.4567364715 0.0080544767 5425.9234
|
||
|
|
103 -193.5026338303 0.185E-03 0.4567093189 0.0080557524 5447.0483
|
||
|
|
104 -193.5026326596 0.183E-03 0.4566137699 0.0080568914 5493.2328
|
||
|
|
105 -193.5026604383 0.178E-03 0.4568533086 0.0080601389 5536.2154
|
||
|
|
106 -193.5026892640 0.179E-03 0.4570963284 0.0080636687 5550.4855
|
||
|
|
107 -193.5026841929 0.177E-03 0.4570330880 0.0080634404 5598.3051
|
||
|
|
110 -193.5026922618 0.174E-03 0.4571574838 0.0080634745 5624.0707
|
||
|
|
111 -193.5026775942 0.173E-03 0.4569750840 0.0080624565 5638.4762
|
||
|
|
112 -193.5027364899 0.181E-03 0.4575858852 0.0080681534 5662.8357
|
||
|
|
113 -193.5027236437 0.180E-03 0.4574360137 0.0080671625 5702.6091
|
||
|
|
117 -193.5026986899 0.176E-03 0.4572716686 0.0080637957 5740.0117
|
||
|
|
118 -193.5026981268 0.175E-03 0.4573239883 0.0080629886 5746.5417
|
||
|
|
119 -193.5027017185 0.174E-03 0.4573203273 0.0080638196 5801.5098
|
||
|
|
120 -193.5026947885 0.172E-03 0.4572222738 0.0080634079 5826.1309
|
||
|
|
123 -193.5026777786 0.169E-03 0.4570834203 0.0080613693 5886.6746
|
||
|
|
124 -193.5026591754 0.168E-03 0.4569162027 0.0080591959 5907.8537
|
||
|
|
125 -193.5026521014 0.167E-03 0.4568363630 0.0080586669 5951.0538
|
||
|
|
126 -193.5026471267 0.166E-03 0.4567855366 0.0080581856 6002.8435
|
||
|
|
128 -193.5026644473 0.164E-03 0.4569660923 0.0080600177 6017.7169
|
||
|
|
129 -193.5026666163 0.165E-03 0.4570892267 0.0080589806 6020.2902
|
||
|
|
131 -193.5026832898 0.164E-03 0.4572119228 0.0080613998 6048.9217
|
||
|
|
132 -193.5026812997 0.162E-03 0.4571683814 0.0080615104 6081.5848
|
||
|
|
134 -193.5027044288 0.161E-03 0.4573880836 0.0080641824 6102.6738
|
||
|
|
136 -193.5026864918 0.160E-03 0.4572038664 0.0080624762 6161.8717
|
||
|
|
138 -193.5026800144 0.158E-03 0.4571190880 0.0080620691 6205.8687
|
||
|
|
139 -193.5026583439 0.155E-03 0.4569868085 0.0080584426 6213.2337
|
||
|
|
140 -193.5026646184 0.154E-03 0.4570666156 0.0080588272 6230.4299
|
||
|
|
142 -193.5026967768 0.153E-03 0.4573868236 0.0080618714 6274.5368
|
||
|
|
143 -193.5026890037 0.152E-03 0.4573162960 0.0080609301 6282.1687
|
||
|
|
144 -193.5026878987 0.151E-03 0.4573410793 0.0080602773 6330.2679
|
||
|
|
146 -193.5027180609 0.156E-03 0.4576419553 0.0080634876 6345.0674
|
||
|
|
147 -193.5027018028 0.155E-03 0.4575029839 0.0080616046 6367.7865
|
||
|
|
148 -193.5026777319 0.156E-03 0.4572749394 0.0080588910 6374.4609
|
||
|
|
149 -193.5026677276 0.156E-03 0.4571785273 0.0080578615 6414.6584
|
||
|
|
150 -193.5026324387 0.153E-03 0.4568468798 0.0080540454 6510.7976
|
||
|
|
155 -193.5026408779 0.148E-03 0.4569106857 0.0080551227 6535.3803
|
||
|
|
156 -193.5026472520 0.148E-03 0.4570037508 0.0080552626 6583.3177
|
||
|
|
157 -193.5026457224 0.147E-03 0.4569805284 0.0080551767 6603.4061
|
||
|
|
159 -193.5026627122 0.146E-03 0.4571476558 0.0080569514 6614.7377
|
||
|
|
160 -193.5026763312 0.139E-03 0.4572882664 0.0080580992 6637.6277
|
||
|
|
162 -193.5026789893 0.138E-03 0.4573114462 0.0080584364 6682.8397
|
||
|
|
163 -193.5026920481 0.138E-03 0.4574169478 0.0080601260 6746.2218
|
||
|
|
164 -193.5026701194 0.138E-03 0.4572096183 0.0080576556 6750.1257
|
||
|
|
167 -193.5026626322 0.138E-03 0.4571566486 0.0080565359 6785.7736
|
||
|
|
168 -193.5026884032 0.139E-03 0.4573912842 0.0080594923 6799.7619
|
||
|
|
170 -193.5026860832 0.138E-03 0.4573882631 0.0080588849 6840.5902
|
||
|
|
171 -193.5026773803 0.138E-03 0.4573218967 0.0080577705 6916.1384
|
||
|
|
174 -193.5027074532 0.137E-03 0.4575807702 0.0080616047 6919.4403
|
||
|
|
175 -193.5027127574 0.136E-03 0.4576323623 0.0080622126 6983.9375
|
||
|
|
176 -193.5027190501 0.135E-03 0.4577164221 0.0080626163 6988.2497
|
||
|
|
177 -193.5027053743 0.135E-03 0.4575786097 0.0080612470 7021.0837
|
||
|
|
180 -193.5027323968 0.134E-03 0.4578519563 0.0080641705 7025.5747
|
||
|
|
182 -193.5027238193 0.133E-03 0.4577744861 0.0080632612 7097.1557
|
||
|
|
186 -193.5026958893 0.129E-03 0.4576166448 0.0080585878 7117.8536
|
||
|
|
187 -193.5026903629 0.129E-03 0.4575332381 0.0080583040 7121.2738
|
||
|
|
188 -193.5026918769 0.128E-03 0.4575691499 0.0080581332 7150.3734
|
||
|
|
189 -193.5026841701 0.128E-03 0.4574853628 0.0080574986 7155.2007
|
||
|
|
190 -193.5026870608 0.127E-03 0.4574858866 0.0080581070 7195.7604
|
||
|
|
191 -193.5026848444 0.126E-03 0.4574886301 0.0080576622 7203.4005
|
||
|
|
192 -193.5026807146 0.126E-03 0.4574557398 0.0080572629 7212.6777
|
||
|
|
193 -193.5026778709 0.125E-03 0.4574246446 0.0080569648 7277.5627
|
||
|
|
194 -193.5026795336 0.125E-03 0.4574363206 0.0080571029 7287.1389
|
||
|
|
195 -193.5027058167 0.123E-03 0.4576733564 0.0080599126 7298.8153
|
||
|
|
197 -193.5027018926 0.122E-03 0.4576275444 0.0080596493 7307.8908
|
||
|
|
198 -193.5027000966 0.121E-03 0.4575813625 0.0080598160 7362.2739
|
||
|
|
201 -193.5027190608 0.120E-03 0.4577829602 0.0080616605 7372.9306
|
||
|
|
203 -193.5027287609 0.119E-03 0.4578656385 0.0080627816 7384.3095
|
||
|
|
204 -193.5027211143 0.119E-03 0.4577888482 0.0080619712 7630.3590
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.367615 GB ] [ VIRT MEM : 57.781162 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 109205.029586 s ] [ CPU TIME: 7093334.377004 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83867829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.367615 GB ] [ VIRT MEM : 57.781162 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 109205.203516 s ] [ CPU TIME: 7093334.549814 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83867829
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9143763311681575
|
||
|
|
|
||
|
|
Summary at N_det = 83886080
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -193.44285857
|
||
|
|
# PT2 -0.05989846 0.00011600
|
||
|
|
# rPT2 -0.05941923 0.00011507
|
||
|
|
#
|
||
|
|
# E+PT2 -193.50275702 0.00011600
|
||
|
|
# E+rPT2 -193.50227780 0.00011507
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 83886080
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.980371598887794E-003
|
||
|
|
E = -193.442858567247
|
||
|
|
Variance = 0.458172911258608
|
||
|
|
PT norm = 8.980624785814319E-002
|
||
|
|
PT2 = -5.989845686537879E-002
|
||
|
|
rPT2 = -5.941923113121823E-002
|
||
|
|
E+PT2 = -193.502757024112 +/- 1.159984485430214E-004
|
||
|
|
E+rPT2 = -193.502277798378 +/- 1.150703872109999E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 156.890015661540
|
||
|
|
Ven = -762.967051863783
|
||
|
|
Vee = 219.361347675013
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 193.272829959984
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0643 -193.55461927
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 6705403
|
||
|
|
* Number of unique alpha determinants 6707720
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 88.475727 GB ] [ VIRT MEM : 98.143600 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 141922.327251 s ] [ CPU TIME: 9304453.242023 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 167772160
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 242.3157705403864
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Program exited with code 41.
|
||
|
|
Wall time: 39:27:33
|
||
|
|
|