375 lines
17 KiB
Plaintext
375 lines
17 KiB
Plaintext
Master : irene4541
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Slaves : irene4545,irene4547,irene4560,irene4543,irene4553,irene4548,irene4546,irene4552,irene4561,irene4550,irene4557,irene4554,irene4551,irene4558,irene4544,irene4556,irene4559,irene4549,irene4555
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform benzene_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 11/07/2021 02:45:51
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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://10.131.4.2:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.045450 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 167772160
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061279 s ] [ CPU TIME: 1.874683 s ] <<<<< ..
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* mo_num 114
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* N_int 2
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* Dimension of the psi arrays 167772160
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075297 s ] [ CPU TIME: 3.658246 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076281 s ] [ CPU TIME: 3.783481 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018719 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092607 s ] [ CPU TIME: 5.857832 s ] <<<<< ..
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Read mo_coef
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Starting slaves
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Read psi_det
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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 : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 742.954428 s ] [ CPU TIME: 9838.639674 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 742.955458 s ] [ CPU TIME: 9838.639969 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 742.956360 s ] [ CPU TIME: 9838.640210 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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MO map initialized: 21487290
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.273563 s ] [ CPU TIME: 18865.044140 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.274419 s ] [ CPU TIME: 18865.156204 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.278762 s ] [ CPU TIME: 18865.707131 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.280432 s ] [ CPU TIME: 18865.920393 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 : 37.531677 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.285659 s ] [ CPU TIME: 18866.576961 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.286431 s ] [ CPU TIME: 18866.675304 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.291184 s ] [ CPU TIME: 18867.251845 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.292027 s ] [ CPU TIME: 18867.359382 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.296915 s ] [ CPU TIME: 18867.922161 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.301650 s ] [ CPU TIME: 18868.466385 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.302950 s ] [ CPU TIME: 18868.631717 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 37.531818 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.307500 s ] [ CPU TIME: 18869.200227 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 37.538090 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.380374 s ] [ CPU TIME: 18874.305808 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 37.538502 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.383477 s ] [ CPU TIME: 18874.642825 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 37.538612 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.387624 s ] [ CPU TIME: 18875.171708 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 37.538616 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.391538 s ] [ CPU TIME: 18875.669630 s ] <<<<< ..
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.. >>>>> [ RES MEM : 37.538631 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 946.395637 s ] [ CPU TIME: 18876.190986 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 : 480.327171000001 s
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wall time : 4.07671713829041 s ( x 117.822050121787 )
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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 : 37.711666 GB ] [ VIRT MEM : 56.556171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 950.358673 s ] [ CPU TIME: 19346.292919 s ] <<<<< ..
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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 : 38.834812 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 950.449050 s ] [ CPU TIME: 19356.580391 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 38.857975 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 950.450217 s ] [ CPU TIME: 19356.733230 s ] <<<<< ..
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10.83333 % in 5.37280297279358 s 409.822971343994 MB
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Molecular integrals provided:
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Size of MO map 409.821006774902 MB
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Number of MO integrals: 21482755
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cpu time : 619.182561999998 s
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wall time : 6.52146577835083 s ( x 94.9453057095669 )
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.184064 s ] [ CPU TIME: 20003.143640 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.185011 s ] [ CPU TIME: 20003.253599 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.187293 s ] [ CPU TIME: 20003.511870 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.440668 s ] [ CPU TIME: 20035.521884 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.441588 s ] [ CPU TIME: 20035.641591 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 40.143604 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 957.598971 s ] [ CPU TIME: 20055.785466 s ] <<<<< ..
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Providing the one-electron integrals
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* Target number of threads for <Psi|H|Psi> 128
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 39.105114 GB ] [ VIRT MEM : 48.687260 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12133.598968 s ] [ CPU TIME: 36944.082718 s ] <<<<< ..
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* Number of determinants 167772160
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Read psi_det
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Read psi_coef 167772160 1
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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_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 44.104469 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22315.871396 s ] [ CPU TIME: 57648.455252 s ] <<<<< ..
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.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22315.871566 s ] [ CPU TIME: 57648.455387 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22315.899405 s ] [ CPU TIME: 57648.456090 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22315.909546 s ] [ CPU TIME: 57648.456407 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22315.920780 s ] [ CPU TIME: 57648.456810 s ] <<<<< ..
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.. >>>>> [ RES MEM : 53.479794 GB ] [ VIRT MEM : 62.967705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22324.153082 s ] [ CPU TIME: 57681.743052 s ] <<<<< ..
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* Number of generators 167771577
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* Target maximum memory (GB) 240
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 60.354858 GB ] [ VIRT MEM : 69.844181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22328.737986 s ] [ CPU TIME: 57686.316269 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22330.335185 s ] [ CPU TIME: 57890.613756 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22330.445174 s ] [ CPU TIME: 57900.396930 s ] <<<<< ..
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.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22330.445332 s ] [ CPU TIME: 57900.398890 s ] <<<<< ..
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* Number of selectors 167771577
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 84.093353 GB ] [ VIRT MEM : 93.596165 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22341.975070 s ] [ CPU TIME: 57912.380563 s ] <<<<< ..
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* Target number of threads for PT2 64
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* PT2 Energy denominator -231.5472541934223
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.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22456.628552 s ] [ CPU TIME: 71459.084258 s ] <<<<< ..
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* Number of generators 167771577
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22460.266415 s ] [ CPU TIME: 71462.722012 s ] <<<<< ..
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* Number of selectors 167771577
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* pt2_n_tasks_max 870
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* Number of tasks 201491481
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* Number of fragmented tasks 209000
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* Number of threads for PT2 64
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* Memory (Gb) 42.20392590310425
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 108
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109 110 111 112 113 114
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* Number of virtual MOs 0
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 107.111439 GB ] [ VIRT MEM : 153.035202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23033.894812 s ] [ CPU TIME: 82714.081791 s ] <<<<< ..
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Program exited with code 255.
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Wall time: 6:24:23
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