468 lines
21 KiB
Plaintext
468 lines
21 KiB
Plaintext
Date: 08/07/2021 21:14:31
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : benzene_opt
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Task server running : tcp://10.131.16.53:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015125 GB ] [ VIRT MEM : 0.202312 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001169 s ] [ CPU TIME: 0.046768 s ] <<<<< ..
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* mo_num 114
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MO map initialized: 21487290
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018726 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047017 s ] [ CPU TIME: 0.269930 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051538 s ] [ CPU TIME: 0.843436 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 : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062805 s ] [ CPU TIME: 2.274727 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075873 s ] [ CPU TIME: 3.935227 s ] <<<<< ..
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AO map initialized : 26357430
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080083 s ] [ CPU TIME: 4.464858 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080763 s ] [ CPU TIME: 4.551128 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084065 s ] [ CPU TIME: 4.945916 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084795 s ] [ CPU TIME: 5.039284 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088896 s ] [ CPU TIME: 5.519216 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093113 s ] [ CPU TIME: 5.994174 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094307 s ] [ CPU TIME: 6.145762 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097490 s ] [ CPU TIME: 6.541578 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163255 s ] [ CPU TIME: 10.974214 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165685 s ] [ CPU TIME: 11.287206 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169757 s ] [ CPU TIME: 11.805159 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022392 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173034 s ] [ CPU TIME: 12.221690 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 12.635315 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 480.594775000000 s
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wall time : 4.10952305793762 s ( x 116.946606266565 )
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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 : 0.202866 GB ] [ VIRT MEM : 9.047634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.187189 s ] [ CPU TIME: 484.579996 s ] <<<<< ..
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Read mo_coef
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Buffers : 51.06487 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.286380 s ] [ CPU TIME: 494.671176 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.287285 s ] [ CPU TIME: 494.789827 s ] <<<<< ..
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7.500000 % in 4.65193796157837 s 409.829036712646 MB
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Molecular integrals provided:
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Size of MO map 409.828807830811 MB
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Number of MO integrals: 21482192
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cpu time : 591.535342000000 s
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wall time : 5.97829294204712 s ( x 98.9471990975142 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.166535 s ] [ CPU TIME: 1076.417037 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.167877 s ] [ CPU TIME: 1076.588186 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 167772160
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.192923 s ] [ CPU TIME: 1079.768991 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.193652 s ] [ CPU TIME: 1079.862162 s ] <<<<< ..
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* Dimension of the psi arrays 167772160
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 11.448254 GB ] [ VIRT MEM : 20.283802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.341779 s ] [ CPU TIME: 7890.675329 s ] <<<<< ..
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Read psi_coef 167772160 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 693.545585 s ] [ CPU TIME: 9703.286886 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 693.546449 s ] [ CPU TIME: 9703.287193 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 693.547052 s ] [ CPU TIME: 9703.287452 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 6094368
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* Number of unique beta determinants 6103631
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.426188 s ] [ CPU TIME: 19242.660943 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.427096 s ] [ CPU TIME: 19242.768710 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.441169 s ] [ CPU TIME: 19244.358664 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.693190 s ] [ CPU TIME: 19276.324176 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.694492 s ] [ CPU TIME: 19276.492256 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 40.535652 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 903.845385 s ] [ CPU TIME: 19295.803679 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 : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13298.896432 s ] [ CPU TIME: 35789.855754 s ] <<<<< ..
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.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13298.896602 s ] [ CPU TIME: 35789.855894 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 39.313835 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13298.901790 s ] [ CPU TIME: 35789.856283 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 48.688942 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13308.192814 s ] [ CPU TIME: 35824.193720 s ] <<<<< ..
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.. >>>>> [ RES MEM : 48.689384 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13308.333722 s ] [ CPU TIME: 35832.100129 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.355850 s ] [ CPU TIME: 36075.302425 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.363404 s ] [ CPU TIME: 36075.302776 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.379788 s ] [ CPU TIME: 36075.303248 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.399386 s ] [ CPU TIME: 36075.303685 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.412836 s ] [ CPU TIME: 36075.304036 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.428863 s ] [ CPU TIME: 36075.304369 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.444509 s ] [ CPU TIME: 36075.304716 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.451676 s ] [ CPU TIME: 36075.305037 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.480293 s ] [ CPU TIME: 36078.899308 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.493690 s ] [ CPU TIME: 36080.605654 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13343.508342 s ] [ CPU TIME: 36082.467112 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 58.598274 GB ] [ VIRT MEM : 68.075550 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13345.260250 s ] [ CPU TIME: 36103.576804 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13346.950727 s ] [ CPU TIME: 36318.673578 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13346.962512 s ] [ CPU TIME: 36320.173143 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13346.992279 s ] [ CPU TIME: 36323.954373 s ] <<<<< ..
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.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13346.992529 s ] [ CPU TIME: 36323.987431 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 167772160
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* Number of threads for diagonalization 128
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* Memory(Gb) 179.5376057326794
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -231.5413391318 0.002369 0.891E-03
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1 -231.5471240332 0.001901 0.324E-04
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2 -231.5472320679 0.001904 0.459E-05
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3 -231.5472479375 0.001911 0.117E-05
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4 -231.5472528400 0.001910 0.247E-06
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5 -231.5472538990 0.001908 0.554E-07
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6 -231.5472541221 0.001908 0.133E-07
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7 -231.5472541761 0.001909 0.322E-08
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1 -231.5472541865 0.001909 0.121E-08
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2 -231.5472541913 0.001909 0.405E-09
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3 -231.5472541930 0.001909 0.128E-09
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4 -231.5472541935 0.001909 0.390E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 177.465965 GB ] [ VIRT MEM : 188.685471 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 75768.904420 s ] [ CPU TIME: 133487.665647 s ] <<<<< ..
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.. >>>>> [ RES MEM : 58.716030 GB ] [ VIRT MEM : 69.933010 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 75779.172051 s ] [ CPU TIME: 133497.918592 s ] <<<<< ..
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* Energy of state 1 -231.5472541934886
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* S^2 of state 1 0.1908713753326427E-02
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* Saved determinants 167772160
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 52.458538 GB ] [ VIRT MEM : 63.682026 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 76774.200481 s ] [ CPU TIME: 141034.622372 s ] <<<<< ..
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|
|
|
* Number of generators 167771577
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 59.288158 GB ] [ VIRT MEM : 70.467190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76780.139580 s ] [ CPU TIME: 141051.078670 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76781.845339 s ] [ CPU TIME: 141266.647163 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76781.875961 s ] [ CPU TIME: 141267.235007 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 60.506439 GB ] [ VIRT MEM : 71.611771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76889.532583 s ] [ CPU TIME: 142127.025232 s ] <<<<< ..
|
|
|
|
* Number of selectors 167771577
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 83.019936 GB ] [ VIRT MEM : 94.113262 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76901.754063 s ] [ CPU TIME: 142168.437537 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -231.5472541934886
|
|
|
|
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77077.914745 s ] [ CPU TIME: 159389.824270 s ] <<<<< ..
|
|
|
|
* Number of generators 167771577
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77081.609868 s ] [ CPU TIME: 159393.517766 s ] <<<<< ..
|
|
|
|
* Number of selectors 167771577
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 173231391
|
|
* Number of fragmented tasks 209000
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 91.11408637013287
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 108
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109 110 111 112 113 114
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 149.992599 GB ] [ VIRT MEM : 202.741692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77685.438178 s ] [ CPU TIME: 171178.458380 s ] <<<<< ..
|
|
|
|
Program exited with code 255.
|
|
Wall time: 21:35:15
|
|
|