721 lines
37 KiB
Plaintext
721 lines
37 KiB
Plaintext
Master : irene5111
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Slaves : irene5498,irene5500,irene6006,irene5981,irene5497,irene5982,irene5499,irene5664,irene5424
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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 tetrazine_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: 26/06/2021 19:25:24
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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 : tetrazine_opt
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Task server running : tcp://10.131.8.32:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.043770 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068786 s ] [ CPU TIME: 3.017175 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074011 s ] [ CPU TIME: 3.677359 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 : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094068 s ] [ CPU TIME: 6.225011 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199005 s ] [ CPU TIME: 19.551028 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237937 s ] [ CPU TIME: 24.491074 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.238944 s ] [ CPU TIME: 24.619353 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.280657 s ] [ CPU TIME: 29.898462 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281428 s ] [ CPU TIME: 29.997683 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.363798 s ] [ CPU TIME: 40.415330 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.369713 s ] [ CPU TIME: 41.119859 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.371248 s ] [ CPU TIME: 41.315720 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.414048 s ] [ CPU TIME: 46.737448 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.484964 s ] [ CPU TIME: 52.095386 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.498749 s ] [ CPU TIME: 53.851330 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.505870 s ] [ CPU TIME: 54.756399 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.516828 s ] [ CPU TIME: 56.148751 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022285 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.525703 s ] [ CPU TIME: 57.276678 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 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 73.1072196960449 MB
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Number of AO integrals : 6529765
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cpu time : 315.090861000000 s
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wall time : 2.67880511283875 s ( x 117.623659701805 )
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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 : 0.123821 GB ] [ VIRT MEM : 8.947601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.880496 s ] [ CPU TIME: 335.008867 s ] <<<<< ..
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Read mo_coef
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Buffers : 29.37022 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.956281 s ] [ CPU TIME: 343.149029 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.959726 s ] [ CPU TIME: 343.591336 s ] <<<<< ..
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4.000000 % in 3.11761522293091 s 190.153194427490 MB
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Molecular integrals provided:
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Size of MO map 190.153022766113 MB
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Number of MO integrals: 9967426
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cpu time : 356.919486000000 s
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wall time : 3.85290598869324 s ( x 92.6364378075713 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.756746 s ] [ CPU TIME: 694.894268 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.770956 s ] [ CPU TIME: 696.698660 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.826196 s ] [ CPU TIME: 703.715896 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.827231 s ] [ CPU TIME: 703.847958 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 5.917789 GB ] [ VIRT MEM : 14.755463 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 350.344063 s ] [ CPU TIME: 3852.541383 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 7.168022 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.663844 s ] [ CPU TIME: 4695.676761 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.664525 s ] [ CPU TIME: 4695.677048 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.665286 s ] [ CPU TIME: 4695.677287 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3028645
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* Number of unique beta determinants 3030720
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.630245 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.283642 s ] [ CPU TIME: 9143.179087 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.284440 s ] [ CPU TIME: 9143.256278 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.286063 s ] [ CPU TIME: 9143.408113 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.457686 s ] [ CPU TIME: 9165.128164 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.461414 s ] [ CPU TIME: 9165.605966 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.642204 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 533.541672 s ] [ CPU TIME: 9175.867487 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 : 19.968479 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4148.375785 s ] [ CPU TIME: 13783.638239 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4148.375959 s ] [ CPU TIME: 13783.638382 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576743830178
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4148.386535 s ] [ CPU TIME: 13783.638768 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.656227 GB ] [ VIRT MEM : 34.785088 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4152.771777 s ] [ CPU TIME: 13812.411516 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.656689 GB ] [ VIRT MEM : 34.785221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4152.957709 s ] [ CPU TIME: 13824.815125 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.474861 s ] [ CPU TIME: 14004.187549 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.492657 s ] [ CPU TIME: 14004.187922 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.506342 s ] [ CPU TIME: 14004.188285 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.543373 s ] [ CPU TIME: 14004.188612 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.553636 s ] [ CPU TIME: 14004.188965 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.568143 s ] [ CPU TIME: 14004.189337 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.575810 s ] [ CPU TIME: 14004.189654 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.581024 s ] [ CPU TIME: 14004.189986 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.603121 s ] [ CPU TIME: 14006.962040 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.619485 s ] [ CPU TIME: 14009.041989 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4170.636287 s ] [ CPU TIME: 14011.178142 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.630520 GB ] [ VIRT MEM : 39.708973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4171.471442 s ] [ CPU TIME: 14030.272080 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4172.408623 s ] [ CPU TIME: 14150.017805 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4172.417996 s ] [ CPU TIME: 14151.212184 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4172.436782 s ] [ CPU TIME: 14153.597475 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4172.437041 s ] [ CPU TIME: 14153.632434 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 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 133.4081929065287
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -295.5233970068 0.002533 0.104E-02
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1 -295.5308999419 0.002127 0.345E-04
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2 -295.5310345178 0.002133 0.587E-05
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3 -295.5310565732 0.002143 0.155E-05
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4 -295.5310645517 0.002143 0.452E-06
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5 -295.5310668020 0.002141 0.140E-06
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6 -295.5310674346 0.002141 0.430E-07
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7 -295.5310676300 0.002141 0.131E-07
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8 -295.5310676868 0.002142 0.376E-08
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9 -295.5310677027 0.002142 0.101E-08
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10 -295.5310677072 0.002142 0.291E-09
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11 -295.5310677084 0.002142 0.853E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 121.605850 GB ] [ VIRT MEM : 145.502537 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 47173.078956 s ] [ CPU TIME: 88083.098937 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.730915 GB ] [ VIRT MEM : 42.375076 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 47180.677994 s ] [ CPU TIME: 88090.658953 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -295.5310677084398
|
|
* S^2 of state 1 0.2141588281134954E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 26.553802 GB ] [ VIRT MEM : 39.145760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47784.290331 s ] [ CPU TIME: 92295.318532 s ] <<<<< ..
|
|
|
|
* Number of generators 83885734
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.991367 GB ] [ VIRT MEM : 42.584736 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47787.023806 s ] [ CPU TIME: 92312.867852 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47788.041151 s ] [ CPU TIME: 92436.751758 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47788.059026 s ] [ CPU TIME: 92436.828000 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.626858 GB ] [ VIRT MEM : 43.216438 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47839.320295 s ] [ CPU TIME: 93011.088179 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885734
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.886581 GB ] [ VIRT MEM : 54.467930 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47845.207606 s ] [ CPU TIME: 93041.838282 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.5310677084398
|
|
|
|
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47920.672616 s ] [ CPU TIME: 100192.889557 s ] <<<<< ..
|
|
|
|
* Number of generators 83885734
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47922.464967 s ] [ CPU TIME: 100194.681366 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885734
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84517805
|
|
* Number of fragmented tasks 12512
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 54.03737946666777
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 88
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 79.353550 GB ] [ VIRT MEM : 112.908859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48140.861396 s ] [ CPU TIME: 105434.301566 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 97.585274 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48150.870393 s ] [ CPU TIME: 106545.313464 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 97.619514 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48150.874858 s ] [ CPU TIME: 106545.889438 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 97.649475 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48150.879033 s ] [ CPU TIME: 106546.423731 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 97.697060 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48150.885222 s ] [ CPU TIME: 106547.216518 s ] <<<<< ..
|
|
|
|
3 -295.558142 0.142E-02 0.233791 0.894E-02 0.003305 0.221E-03 8047.4115
|
|
4 -295.558025 0.962E-03 0.229705 0.748E-02 0.003331 0.151E-03 9615.5254
|
|
5 -295.559127 0.139E-02 0.239301 0.117E-01 0.003459 0.179E-03 10928.4958
|
|
6 -295.558435 0.133E-02 0.232875 0.116E-01 0.003381 0.166E-03 12352.6276
|
|
7 -295.558373 0.112E-02 0.233081 0.973E-02 0.003368 0.140E-03 13367.9395
|
|
8 -295.558724 0.103E-02 0.236441 0.907E-02 0.003407 0.127E-03 14670.3496
|
|
9 -295.559548 0.124E-02 0.243761 0.110E-01 0.003506 0.151E-03 15862.4278
|
|
10 -295.560024 0.121E-02 0.249075 0.112E-01 0.003547 0.141E-03 16009.2587
|
|
11 -295.560107 0.109E-02 0.250373 0.102E-01 0.003550 0.127E-03 16183.7056
|
|
12 -295.560875 0.127E-02 0.257551 0.118E-01 0.003638 0.147E-03 16740.8651
|
|
13 -295.560690 0.118E-02 0.255638 0.110E-01 0.003620 0.136E-03 16949.9085
|
|
14 -295.560559 0.110E-02 0.254513 0.103E-01 0.003602 0.127E-03 17747.6116
|
|
15 -295.560078 0.113E-02 0.249830 0.107E-01 0.003552 0.128E-03 18065.5096
|
|
16 -295.560171 0.106E-02 0.251324 0.101E-01 0.003556 0.120E-03 18138.9805
|
|
17 -295.560223 0.999E-03 0.251844 0.948E-02 0.003561 0.113E-03 18365.8808
|
|
18 -295.560113 0.947E-03 0.250590 0.902E-02 0.003549 0.107E-03 18596.5550
|
|
19 -295.560275 0.910E-03 0.251551 0.858E-02 0.003577 0.105E-03 19201.0378
|
|
20 -295.560565 0.912E-03 0.254438 0.865E-02 0.003608 0.104E-03 19859.8753
|
|
21 -295.560396 0.884E-03 0.252780 0.840E-02 0.003590 0.101E-03 20012.0287
|
|
22 -295.560045 0.914E-03 0.249835 0.854E-02 0.003547 0.105E-03 20221.3952
|
|
23 -295.560046 0.873E-03 0.249749 0.815E-02 0.003547 0.101E-03 20374.6347
|
|
24 -295.559959 0.840E-03 0.248266 0.795E-02 0.003545 0.962E-04 20672.0983
|
|
25 -295.560332 0.888E-03 0.251908 0.846E-02 0.003586 0.101E-03 20864.1077
|
|
26 -295.560409 0.856E-03 0.252412 0.814E-02 0.003597 0.976E-04 21017.7530
|
|
27 -295.560621 0.851E-03 0.254744 0.818E-02 0.003619 0.962E-04 21668.6591
|
|
28 -295.560540 0.824E-03 0.254002 0.791E-02 0.003609 0.932E-04 22156.5421
|
|
29 -295.560470 0.798E-03 0.253628 0.765E-02 0.003598 0.906E-04 22571.2692
|
|
30 -295.560259 0.799E-03 0.251690 0.764E-02 0.003573 0.910E-04 23113.9475
|
|
31 -295.560384 0.783E-03 0.253343 0.757E-02 0.003582 0.884E-04 23247.2136
|
|
32 -295.560448 0.761E-03 0.253638 0.733E-02 0.003592 0.862E-04 23499.9998
|
|
33 -295.560456 0.737E-03 0.253576 0.710E-02 0.003593 0.835E-04 23685.7182
|
|
34 -295.560560 0.723E-03 0.254761 0.700E-02 0.003602 0.814E-04 24046.0889
|
|
35 -295.560583 0.702E-03 0.255378 0.682E-02 0.003599 0.791E-04 24253.3143
|
|
36 -295.560471 0.691E-03 0.254178 0.674E-02 0.003588 0.776E-04 24403.5419
|
|
37 -295.560481 0.672E-03 0.254627 0.657E-02 0.003586 0.755E-04 24554.4617
|
|
38 -295.560518 0.655E-03 0.254527 0.639E-02 0.003595 0.741E-04 24724.7789
|
|
39 -295.560593 0.642E-03 0.255199 0.626E-02 0.003604 0.726E-04 24857.8774
|
|
40 -295.560534 0.629E-03 0.254911 0.611E-02 0.003593 0.715E-04 25040.5031
|
|
41 -295.560444 0.620E-03 0.253909 0.604E-02 0.003585 0.702E-04 25356.4341
|
|
42 -295.560389 0.608E-03 0.253551 0.591E-02 0.003577 0.690E-04 25483.9550
|
|
43 -295.560447 0.596E-03 0.254019 0.579E-02 0.003584 0.677E-04 25767.4742
|
|
44 -295.560506 0.585E-03 0.254538 0.568E-02 0.003590 0.665E-04 25826.5973
|
|
45 -295.560350 0.593E-03 0.252885 0.579E-02 0.003575 0.667E-04 25947.8057
|
|
47 -295.560425 0.570E-03 0.253997 0.560E-02 0.003580 0.640E-04 26169.2065
|
|
48 -295.560461 0.559E-03 0.254153 0.548E-02 0.003586 0.629E-04 26291.5508
|
|
49 -295.560500 0.549E-03 0.254151 0.537E-02 0.003595 0.623E-04 26375.3963
|
|
50 -295.560628 0.554E-03 0.255242 0.538E-02 0.003610 0.630E-04 26507.2481
|
|
51 -295.560554 0.548E-03 0.254815 0.529E-02 0.003600 0.627E-04 26636.9695
|
|
52 -295.560476 0.542E-03 0.253996 0.525E-02 0.003592 0.619E-04 26848.2151
|
|
54 -295.560295 0.539E-03 0.252506 0.518E-02 0.003570 0.618E-04 26984.2091
|
|
55 -295.560275 0.530E-03 0.252111 0.510E-02 0.003571 0.606E-04 27158.2738
|
|
56 -295.560155 0.533E-03 0.250977 0.513E-02 0.003558 0.609E-04 27206.7057
|
|
58 -295.559985 0.532E-03 0.249282 0.513E-02 0.003540 0.605E-04 27326.4535
|
|
59 -295.560109 0.538E-03 0.250370 0.515E-02 0.003555 0.614E-04 27387.4012
|
|
61 -295.560092 0.524E-03 0.250312 0.505E-02 0.003553 0.595E-04 27563.9553
|
|
62 -295.560145 0.518E-03 0.250700 0.498E-02 0.003560 0.590E-04 27674.4709
|
|
63 -295.560103 0.511E-03 0.250327 0.492E-02 0.003554 0.583E-04 27837.5609
|
|
64 -295.560044 0.507E-03 0.249805 0.487E-02 0.003547 0.579E-04 27865.6441
|
|
65 -295.560047 0.499E-03 0.249944 0.480E-02 0.003546 0.570E-04 27934.0022
|
|
67 -295.559995 0.489E-03 0.250174 0.474E-02 0.003534 0.561E-04 28076.1746
|
|
68 -295.559978 0.482E-03 0.249831 0.468E-02 0.003534 0.553E-04 28169.3746
|
|
69 -295.560046 0.480E-03 0.250689 0.469E-02 0.003540 0.547E-04 28295.5033
|
|
70 -295.560085 0.474E-03 0.251091 0.464E-02 0.003544 0.541E-04 28316.7003
|
|
71 -295.560156 0.473E-03 0.251545 0.459E-02 0.003554 0.543E-04 28488.9460
|
|
72 -295.560210 0.470E-03 0.252095 0.456E-02 0.003559 0.538E-04 28492.9060
|
|
73 -295.560336 0.480E-03 0.253728 0.479E-02 0.003569 0.539E-04 28537.7017
|
|
74 -295.560322 0.474E-03 0.253494 0.473E-02 0.003568 0.532E-04 28704.4537
|
|
75 -295.560223 0.478E-03 0.252519 0.477E-02 0.003558 0.535E-04 28740.6443
|
|
76 -295.560267 0.474E-03 0.252874 0.472E-02 0.003564 0.531E-04 28874.0654
|
|
77 -295.560155 0.481E-03 0.251741 0.479E-02 0.003553 0.536E-04 29052.7748
|
|
78 -295.560194 0.476E-03 0.252223 0.476E-02 0.003556 0.530E-04 29162.3288
|
|
79 -295.560123 0.476E-03 0.251458 0.476E-02 0.003549 0.527E-04 29227.2124
|
|
80 -295.560123 0.470E-03 0.251346 0.470E-02 0.003550 0.521E-04 29400.7357
|
|
82 -295.560135 0.458E-03 0.251445 0.458E-02 0.003552 0.508E-04 29520.3183
|
|
83 -295.560095 0.454E-03 0.250911 0.456E-02 0.003549 0.503E-04 29545.7991
|
|
84 -295.560080 0.449E-03 0.250777 0.451E-02 0.003547 0.497E-04 29676.0656
|
|
85 -295.560055 0.445E-03 0.250537 0.446E-02 0.003545 0.492E-04 29760.1391
|
|
86 -295.560063 0.439E-03 0.250726 0.441E-02 0.003544 0.486E-04 29899.2360
|
|
87 -295.560028 0.435E-03 0.250336 0.437E-02 0.003541 0.481E-04 30037.5089
|
|
89 -295.559966 0.430E-03 0.249605 0.432E-02 0.003535 0.475E-04 30118.5699
|
|
90 -295.559952 0.426E-03 0.249474 0.427E-02 0.003534 0.470E-04 30168.1773
|
|
91 -295.559981 0.422E-03 0.249703 0.423E-02 0.003538 0.466E-04 30238.5846
|
|
92 -295.559896 0.426E-03 0.248891 0.426E-02 0.003528 0.470E-04 30416.1561
|
|
93 -295.559956 0.426E-03 0.249693 0.429E-02 0.003533 0.467E-04 30543.7628
|
|
94 -295.559995 0.423E-03 0.249851 0.425E-02 0.003540 0.467E-04 30554.9332
|
|
95 -295.559967 0.419E-03 0.249490 0.422E-02 0.003538 0.463E-04 30572.4803
|
|
96 -295.559987 0.415E-03 0.249608 0.418E-02 0.003541 0.459E-04 30721.2109
|
|
97 -295.559934 0.415E-03 0.249116 0.417E-02 0.003534 0.459E-04 30841.4315
|
|
98 -295.560021 0.419E-03 0.249969 0.421E-02 0.003543 0.463E-04 30898.4533
|
|
101 -295.560016 0.408E-03 0.250159 0.411E-02 0.003540 0.450E-04 31060.0881
|
|
103 -295.560034 0.400E-03 0.250301 0.403E-02 0.003543 0.443E-04 31200.9528
|
|
104 -295.560029 0.397E-03 0.250321 0.399E-02 0.003541 0.439E-04 31238.2226
|
|
105 -295.560022 0.393E-03 0.250511 0.396E-02 0.003537 0.436E-04 31434.3166
|
|
107 -295.560001 0.386E-03 0.250490 0.388E-02 0.003534 0.429E-04 31570.6042
|
|
110 -295.559979 0.380E-03 0.250410 0.382E-02 0.003530 0.422E-04 31719.8990
|
|
111 -295.559929 0.380E-03 0.249996 0.381E-02 0.003523 0.423E-04 31883.7323
|
|
113 -295.559904 0.376E-03 0.249751 0.376E-02 0.003521 0.418E-04 31919.4270
|
|
114 -295.559904 0.372E-03 0.249687 0.373E-02 0.003521 0.415E-04 32121.7972
|
|
115 -295.559916 0.369E-03 0.249769 0.370E-02 0.003523 0.411E-04 32217.7918
|
|
117 -295.559874 0.365E-03 0.249364 0.365E-02 0.003519 0.406E-04 32245.2346
|
|
118 -295.559881 0.362E-03 0.249398 0.362E-02 0.003520 0.403E-04 32274.3283
|
|
120 -295.559812 0.359E-03 0.248805 0.359E-02 0.003511 0.401E-04 32464.9867
|
|
121 -295.559890 0.365E-03 0.249510 0.363E-02 0.003520 0.407E-04 32521.1584
|
|
122 -295.559838 0.366E-03 0.249011 0.363E-02 0.003514 0.408E-04 32633.3520
|
|
123 -295.559906 0.369E-03 0.249630 0.366E-02 0.003522 0.412E-04 32767.0516
|
|
124 -295.559866 0.368E-03 0.249307 0.364E-02 0.003517 0.412E-04 32904.5790
|
|
125 -295.559846 0.366E-03 0.249039 0.362E-02 0.003515 0.409E-04 32994.6840
|
|
126 -295.559869 0.364E-03 0.249234 0.360E-02 0.003518 0.407E-04 33151.4236
|
|
127 -295.559849 0.361E-03 0.249000 0.358E-02 0.003517 0.404E-04 33195.7334
|
|
128 -295.559856 0.359E-03 0.249073 0.355E-02 0.003517 0.401E-04 33262.1795
|
|
129 -295.559952 0.369E-03 0.250012 0.365E-02 0.003527 0.411E-04 33354.7105
|
|
131 -295.559950 0.365E-03 0.249959 0.362E-02 0.003528 0.406E-04 33452.7568
|
|
132 -295.559924 0.363E-03 0.249688 0.360E-02 0.003525 0.404E-04 33494.6778
|
|
134 -295.559918 0.360E-03 0.249541 0.357E-02 0.003525 0.399E-04 33599.8905
|
|
135 -295.559951 0.359E-03 0.249837 0.355E-02 0.003529 0.398E-04 33718.3608
|
|
136 -295.559978 0.357E-03 0.250074 0.353E-02 0.003533 0.397E-04 33789.4588
|
|
137 -295.559981 0.354E-03 0.250072 0.351E-02 0.003533 0.394E-04 33916.3564
|
|
138 -295.559955 0.353E-03 0.249874 0.349E-02 0.003530 0.393E-04 33938.3453
|
|
139 -295.559922 0.352E-03 0.249595 0.347E-02 0.003526 0.392E-04 34096.4343
|
|
141 -295.559939 0.347E-03 0.249748 0.343E-02 0.003528 0.387E-04 34180.1163
|
|
142 -295.559929 0.345E-03 0.249637 0.341E-02 0.003527 0.384E-04 34284.3271
|
|
143 -295.559940 0.342E-03 0.249798 0.338E-02 0.003528 0.381E-04 34435.7894
|
|
144 -295.559907 0.342E-03 0.249485 0.337E-02 0.003524 0.380E-04 34466.7897
|
|
146 -295.559943 0.338E-03 0.249729 0.333E-02 0.003529 0.377E-04 34558.3940
|
|
147 -295.559988 0.339E-03 0.250064 0.333E-02 0.003535 0.379E-04 34623.0745
|
|
148 -295.559978 0.336E-03 0.249906 0.331E-02 0.003535 0.377E-04 34827.6558
|
|
149 -295.559962 0.334E-03 0.249753 0.329E-02 0.003533 0.375E-04 34868.7106
|
|
150 -295.559976 0.333E-03 0.249814 0.327E-02 0.003535 0.373E-04 34926.2926
|
|
151 -295.560014 0.333E-03 0.250246 0.327E-02 0.003539 0.372E-04 34960.2482
|
|
152 -295.559992 0.331E-03 0.250071 0.326E-02 0.003536 0.370E-04 35000.7777
|
|
153 -295.559973 0.329E-03 0.249821 0.325E-02 0.003535 0.368E-04 35201.4308
|
|
154 -295.559962 0.328E-03 0.249717 0.323E-02 0.003533 0.366E-04 35301.2917
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|
155 -295.559983 0.326E-03 0.249902 0.321E-02 0.003536 0.365E-04 35464.1567
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|
156 -295.559985 0.324E-03 0.249927 0.319E-02 0.003536 0.362E-04 35641.2864
|
|
159 -295.559922 0.322E-03 0.249385 0.317E-02 0.003528 0.360E-04 35651.2656
|
|
========== ======================= ===================== ===================== ===========
|
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Overlap of perturbed states:
|
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3.528044954047565E-003
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|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.106361 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 83926.966610 s ] [ CPU TIME: 4626997.637335 s ] <<<<< ..
|
|
|
|
* Number of generators 83885734
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.106380 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83928.856332 s ] [ CPU TIME: 4626999.526617 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885734
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9766396115384814
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
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|
# E -295.53106771
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|
# PT2 -0.02885417 0.00032239
|
|
# rPT2 -0.02875273 0.00032125
|
|
#
|
|
# E+PT2 -295.55992188 0.00032239
|
|
# E+rPT2 -295.55982044 0.00032125
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.141588281134954E-003
|
|
E = -295.531067708440
|
|
Variance = 0.249384987935403 +/- 3.173808831688863E-003
|
|
PT norm = 5.939734803884399E-002 +/- 3.029958404422890E-004
|
|
PT2 = -2.885417100353340E-002 +/- 3.223874475846934E-004
|
|
rPT2 = -2.875273007926216E-002 +/- 3.212540488586503E-004
|
|
E+PT2 = -295.559921879443 +/- 3.223874475846934E-004
|
|
E+rPT2 = -295.559820438519 +/- 3.212540488586503E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.231495 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83965.056974 s ] [ CPU TIME: 4630829.433731 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 = 212.857674383018
|
|
Ven = -1115.84976961374
|
|
Vee = 312.115005386836
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.346022135444
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.231590 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84384.554939 s ] [ CPU TIME: 4684519.904127 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84384.666579 s ] [ CPU TIME: 4684534.077647 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84384.707023 s ] [ CPU TIME: 4684539.206745 s ] <<<<< ..
|
|
|
|
Wall time: 23:26:34
|
|
|