1592 lines
111 KiB
Plaintext
1592 lines
111 KiB
Plaintext
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Master : irene4089
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Slaves : irene5352,irene5353,irene5870,irene5865,irene4210,irene5357,irene4898,irene5868,irene5867,irene5871,irene4208,irene6262,irene5866,irene5872,irene4885,irene5378,irene6263,irene4899,irene4193
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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
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/07/2021 16:11:54
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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
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Task server running : tcp://10.131.0.90:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.045046 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 : 0.018490 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035005 s ] [ CPU TIME: 0.290146 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040335 s ] [ CPU TIME: 0.966615 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 : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043375 s ] [ CPU TIME: 1.353550 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046290 s ] [ CPU TIME: 1.724406 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 : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051000 s ] [ CPU TIME: 2.317393 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051861 s ] [ CPU TIME: 2.426999 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056436 s ] [ CPU TIME: 2.991721 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057261 s ] [ CPU TIME: 3.096612 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019135 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061745 s ] [ CPU TIME: 3.631525 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067182 s ] [ CPU TIME: 4.257501 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068763 s ] [ CPU TIME: 4.461220 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019356 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072700 s ] [ CPU TIME: 4.954830 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021828 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138588 s ] [ CPU TIME: 9.386448 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141256 s ] [ CPU TIME: 9.728153 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022114 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144971 s ] [ CPU TIME: 10.199636 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022118 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147943 s ] [ CPU TIME: 10.577712 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022125 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151844 s ] [ CPU TIME: 11.073970 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 : 289.857122000000 s
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wall time : 2.51979207992554 s ( x 115.032158529749 )
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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 : 0.125771 GB ] [ VIRT MEM : 8.944851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.567991 s ] [ CPU TIME: 291.841451 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 : 0.744419 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.627685 s ] [ CPU TIME: 297.880833 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.747189 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.628591 s ] [ CPU TIME: 297.999996 s ] <<<<< ..
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1.000000 % in 2.45799994468689 s 97.4303016662598 MB
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Molecular integrals provided:
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Size of MO map 97.4775466918945 MB
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Number of MO integrals: 5178094
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cpu time : 288.550018000000 s
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wall time : 2.94514894485474 s ( x 97.9746774790815 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.514545 s ] [ CPU TIME: 580.571975 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.516301 s ] [ CPU TIME: 580.795419 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.521746 s ] [ CPU TIME: 581.487161 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.522563 s ] [ CPU TIME: 581.591294 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.059494 GB ] [ VIRT MEM : 11.901653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164.876257 s ] [ CPU TIME: 2321.697696 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 207.972454 s ] [ CPU TIME: 2749.518583 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 207.973127 s ] [ CPU TIME: 2749.518870 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 207.973768 s ] [ CPU TIME: 2749.519115 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1445035
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* Number of unique beta determinants 1445854
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.257300 s ] [ CPU TIME: 4749.873606 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.258309 s ] [ CPU TIME: 4750.006421 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.261054 s ] [ CPU TIME: 4750.355145 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.373988 s ] [ CPU TIME: 4764.630526 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.374937 s ] [ CPU TIME: 4764.753004 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.724709 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 252.411111 s ] [ CPU TIME: 4769.383241 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 : 10.441357 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 973.044481 s ] [ CPU TIME: 5975.004565 s ] <<<<< ..
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.. >>>>> [ RES MEM : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 973.044650 s ] [ CPU TIME: 5975.004700 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 : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 973.045442 s ] [ CPU TIME: 5975.004993 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 12.785378 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 974.931246 s ] [ CPU TIME: 6001.276554 s ] <<<<< ..
|
||
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|
||
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|
||
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.. >>>>> [ RES MEM : 12.786022 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 974.978262 s ] [ CPU TIME: 6004.042216 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 982.949945 s ] [ CPU TIME: 6119.202787 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 982.951139 s ] [ CPU TIME: 6119.203148 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 982.951929 s ] [ CPU TIME: 6119.203424 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 982.952648 s ] [ CPU TIME: 6119.203692 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
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||
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.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 982.953343 s ] [ CPU TIME: 6119.203964 s ] <<<<< ..
|
||
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||
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.954911 s ] [ CPU TIME: 6119.204257 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.967163 s ] [ CPU TIME: 6119.204568 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.967772 s ] [ CPU TIME: 6119.204838 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: csf_based ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.982451 s ] [ CPU TIME: 6120.928889 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.983396 s ] [ CPU TIME: 6121.052804 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 982.984329 s ] [ CPU TIME: 6121.171581 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.331230 GB ] [ VIRT MEM : 25.448696 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 983.323146 s ] [ CPU TIME: 6145.029453 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 983.685962 s ] [ CPU TIME: 6191.446553 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 983.686755 s ] [ CPU TIME: 6191.551529 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 983.687883 s ] [ CPU TIME: 6191.695315 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 983.688171 s ] [ CPU TIME: 6191.731077 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 66.33933582529426
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -295.4836014146 0.006535 0.924E-10
|
||
|
|
1 -295.4836014149 0.006535 0.364E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 42.543900 GB ] [ VIRT MEM : 77.099644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1716.969697 s ] [ CPU TIME: 7842.572544 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.356342 GB ] [ VIRT MEM : 25.534683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1718.248150 s ] [ CPU TIME: 7843.851012 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -295.4836014148542
|
||
|
|
* S^2 of state 1 0.6535362146820245E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.786327 GB ] [ VIRT MEM : 23.971199 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1980.768170 s ] [ CPU TIME: 9698.582932 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942991
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.496857 GB ] [ VIRT MEM : 25.669449 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1982.138688 s ] [ CPU TIME: 9721.215215 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1982.552740 s ] [ CPU TIME: 9774.191602 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1982.553571 s ] [ CPU TIME: 9774.300461 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.816711 GB ] [ VIRT MEM : 25.969505 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2004.999072 s ] [ CPU TIME: 10034.708604 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942991
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.450203 GB ] [ VIRT MEM : 31.595997 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2007.534893 s ] [ CPU TIME: 10061.898365 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -295.4836014148542
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2029.343710 s ] [ CPU TIME: 12075.191464 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942991
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2030.216903 s ] [ CPU TIME: 12076.064586 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942991
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42874283
|
||
|
|
* Number of fragmented tasks 17762
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 49.46395222309977
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
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 : 51.752998 GB ] [ VIRT MEM : 72.130672 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2138.710679 s ] [ CPU TIME: 13944.195738 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.239357 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2145.455164 s ] [ CPU TIME: 14704.952217 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.245903 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2145.456227 s ] [ CPU TIME: 14705.093964 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.254967 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2145.457299 s ] [ CPU TIME: 14705.231986 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.265038 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2145.458834 s ] [ CPU TIME: 14705.428664 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -295.550941 0.533E-02 0.488127 0.327E-01 0.009661 0.872E-03 1802.8686
|
||
|
|
4 -295.552742 0.408E-02 0.493878 0.228E-01 0.010080 0.744E-03 2198.3451
|
||
|
|
5 -295.553526 0.320E-02 0.501270 0.190E-01 0.010158 0.568E-03 2544.7761
|
||
|
|
6 -295.554912 0.296E-02 0.512879 0.196E-01 0.010319 0.488E-03 2875.2183
|
||
|
|
7 -295.555245 0.250E-02 0.516333 0.168E-01 0.010343 0.409E-03 3208.9951
|
||
|
|
8 -295.553966 0.253E-02 0.509746 0.160E-01 0.010107 0.429E-03 3551.0431
|
||
|
|
9 -295.554041 0.222E-02 0.512382 0.143E-01 0.010069 0.378E-03 3863.7178
|
||
|
|
10 -295.554595 0.206E-02 0.516232 0.133E-01 0.010146 0.346E-03 3944.0033
|
||
|
|
11 -295.555369 0.202E-02 0.522329 0.136E-01 0.010241 0.327E-03 3990.9502
|
||
|
|
12 -295.555217 0.185E-02 0.521622 0.124E-01 0.010210 0.300E-03 4241.2336
|
||
|
|
13 -295.554974 0.171E-02 0.519809 0.115E-01 0.010181 0.277E-03 4322.0094
|
||
|
|
14 -295.554457 0.167E-02 0.516500 0.112E-01 0.010097 0.270E-03 4536.3692
|
||
|
|
15 -295.554222 0.157E-02 0.514950 0.105E-01 0.010059 0.254E-03 4738.2433
|
||
|
|
16 -295.555193 0.177E-02 0.521693 0.120E-01 0.010201 0.278E-03 4751.9616
|
||
|
|
17 -295.555078 0.166E-02 0.521116 0.112E-01 0.010182 0.261E-03 4793.4806
|
||
|
|
18 -295.554827 0.159E-02 0.520010 0.106E-01 0.010134 0.251E-03 4926.6582
|
||
|
|
19 -295.554713 0.150E-02 0.519484 0.101E-01 0.010111 0.238E-03 5171.3306
|
||
|
|
20 -295.554548 0.144E-02 0.519093 0.955E-02 0.010072 0.229E-03 5443.3336
|
||
|
|
21 -295.554838 0.140E-02 0.520957 0.928E-02 0.010117 0.223E-03 5451.1349
|
||
|
|
22 -295.554933 0.133E-02 0.521633 0.887E-02 0.010130 0.213E-03 5556.3578
|
||
|
|
23 -295.554831 0.128E-02 0.521641 0.847E-02 0.010103 0.205E-03 5600.7420
|
||
|
|
24 -295.554693 0.123E-02 0.520452 0.819E-02 0.010088 0.197E-03 5762.3216
|
||
|
|
25 -295.554646 0.118E-02 0.520153 0.787E-02 0.010082 0.189E-03 5869.3727
|
||
|
|
26 -295.554876 0.116E-02 0.521283 0.764E-02 0.010127 0.187E-03 5885.3633
|
||
|
|
27 -295.555189 0.116E-02 0.522726 0.749E-02 0.010189 0.190E-03 6122.4773
|
||
|
|
28 -295.555118 0.112E-02 0.522042 0.725E-02 0.010182 0.183E-03 6347.6307
|
||
|
|
29 -295.555193 0.108E-02 0.522871 0.704E-02 0.010187 0.177E-03 6560.4852
|
||
|
|
30 -295.555225 0.104E-02 0.523427 0.683E-02 0.010186 0.171E-03 6784.0793
|
||
|
|
31 -295.555148 0.101E-02 0.522693 0.664E-02 0.010178 0.166E-03 6810.1870
|
||
|
|
32 -295.555115 0.981E-03 0.522270 0.644E-02 0.010178 0.160E-03 6989.7262
|
||
|
|
33 -295.554895 0.976E-03 0.521119 0.634E-02 0.010138 0.161E-03 7071.7429
|
||
|
|
34 -295.554850 0.948E-03 0.520826 0.616E-02 0.010131 0.156E-03 7273.7191
|
||
|
|
35 -295.555035 0.939E-03 0.522200 0.614E-02 0.010157 0.154E-03 7392.7176
|
||
|
|
36 -295.554765 0.951E-03 0.520452 0.622E-02 0.010115 0.155E-03 7431.9158
|
||
|
|
37 -295.554727 0.925E-03 0.520124 0.606E-02 0.010109 0.151E-03 7520.3109
|
||
|
|
38 -295.554682 0.902E-03 0.519710 0.590E-02 0.010104 0.147E-03 7557.2040
|
||
|
|
39 -295.554729 0.879E-03 0.520146 0.577E-02 0.010107 0.143E-03 7655.1699
|
||
|
|
40 -295.554741 0.857E-03 0.520484 0.563E-02 0.010103 0.140E-03 7672.7575
|
||
|
|
41 -295.554802 0.838E-03 0.520871 0.550E-02 0.010111 0.136E-03 7845.5096
|
||
|
|
42 -295.554947 0.831E-03 0.521818 0.545E-02 0.010135 0.135E-03 8005.2311
|
||
|
|
43 -295.554822 0.821E-03 0.520946 0.539E-02 0.010116 0.134E-03 8186.0597
|
||
|
|
44 -295.555074 0.841E-03 0.523181 0.573E-02 0.010144 0.133E-03 8221.7495
|
||
|
|
45 -295.555301 0.853E-03 0.524772 0.583E-02 0.010178 0.135E-03 8273.9972
|
||
|
|
46 -295.555431 0.844E-03 0.525602 0.576E-02 0.010200 0.133E-03 8288.6372
|
||
|
|
47 -295.555237 0.848E-03 0.524547 0.574E-02 0.010166 0.135E-03 8476.2186
|
||
|
|
48 -295.555297 0.832E-03 0.524935 0.563E-02 0.010175 0.132E-03 8495.4511
|
||
|
|
49 -295.555156 0.827E-03 0.523979 0.560E-02 0.010154 0.131E-03 8573.7306
|
||
|
|
50 -295.555219 0.813E-03 0.524493 0.551E-02 0.010162 0.129E-03 8667.5907
|
||
|
|
51 -295.555072 0.810E-03 0.523364 0.551E-02 0.010142 0.128E-03 8706.1027
|
||
|
|
52 -295.555233 0.811E-03 0.524229 0.548E-02 0.010170 0.129E-03 8807.0789
|
||
|
|
53 -295.555257 0.796E-03 0.524319 0.538E-02 0.010175 0.126E-03 8822.4626
|
||
|
|
54 -295.555278 0.781E-03 0.524151 0.528E-02 0.010185 0.124E-03 8928.5641
|
||
|
|
55 -295.555324 0.768E-03 0.524420 0.519E-02 0.010193 0.122E-03 8955.1468
|
||
|
|
57 -295.555293 0.782E-03 0.523899 0.527E-02 0.010194 0.124E-03 8990.0231
|
||
|
|
58 -295.555509 0.798E-03 0.525614 0.545E-02 0.010222 0.125E-03 9078.8412
|
||
|
|
60 -295.555368 0.790E-03 0.524784 0.540E-02 0.010198 0.124E-03 9167.3190
|
||
|
|
61 -295.555296 0.780E-03 0.524258 0.533E-02 0.010187 0.122E-03 9199.7387
|
||
|
|
62 -295.555173 0.777E-03 0.523485 0.530E-02 0.010167 0.122E-03 9224.6515
|
||
|
|
63 -295.555177 0.764E-03 0.523354 0.522E-02 0.010171 0.120E-03 9305.3433
|
||
|
|
64 -295.555292 0.761E-03 0.524062 0.519E-02 0.010189 0.119E-03 9342.8010
|
||
|
|
65 -295.555306 0.749E-03 0.524051 0.511E-02 0.010194 0.118E-03 9378.0030
|
||
|
|
66 -295.555236 0.741E-03 0.523622 0.505E-02 0.010182 0.116E-03 9391.7547
|
||
|
|
67 -295.555330 0.736E-03 0.524524 0.505E-02 0.010191 0.115E-03 9418.8283
|
||
|
|
68 -295.555203 0.737E-03 0.523632 0.506E-02 0.010172 0.115E-03 9500.0006
|
||
|
|
69 -295.555148 0.728E-03 0.523309 0.500E-02 0.010162 0.114E-03 9532.4837
|
||
|
|
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||
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||
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||
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|
||
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251 -295.555924 0.394E-03 0.529673 0.272E-02 0.010253 0.605E-04 14110.0173
|
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|
|
1773 -295.555792 0.152E-03 0.528187 0.105E-02 0.010248 0.232E-04 24133.9468
|
||
|
|
1780 -295.555791 0.152E-03 0.528171 0.104E-02 0.010248 0.231E-04 24150.8253
|
||
|
|
1789 -295.555784 0.151E-03 0.528122 0.104E-02 0.010247 0.230E-04 24160.5446
|
||
|
|
1790 -295.555779 0.151E-03 0.528100 0.104E-02 0.010246 0.230E-04 24170.1472
|
||
|
|
1795 -295.555787 0.151E-03 0.528154 0.104E-02 0.010248 0.230E-04 24191.2768
|
||
|
|
1807 -295.555794 0.150E-03 0.528171 0.104E-02 0.010249 0.229E-04 24214.0410
|
||
|
|
1825 -295.555804 0.150E-03 0.528244 0.103E-02 0.010251 0.229E-04 24256.3420
|
||
|
|
1827 -295.555804 0.150E-03 0.528248 0.103E-02 0.010251 0.229E-04 24260.4804
|
||
|
|
1829 -295.555801 0.150E-03 0.528227 0.103E-02 0.010250 0.229E-04 24267.9452
|
||
|
|
1831 -295.555796 0.150E-03 0.528187 0.103E-02 0.010249 0.228E-04 24271.9001
|
||
|
|
1833 -295.555788 0.150E-03 0.528129 0.103E-02 0.010248 0.228E-04 24273.4421
|
||
|
|
1834 -295.555787 0.150E-03 0.528132 0.103E-02 0.010248 0.228E-04 24276.9814
|
||
|
|
1841 -295.555792 0.149E-03 0.528156 0.103E-02 0.010249 0.227E-04 24289.4502
|
||
|
|
1842 -295.555795 0.149E-03 0.528177 0.103E-02 0.010249 0.227E-04 24303.5193
|
||
|
|
1849 -295.555790 0.149E-03 0.528130 0.102E-02 0.010249 0.226E-04 24311.8939
|
||
|
|
1850 -295.555784 0.149E-03 0.528093 0.102E-02 0.010248 0.227E-04 24318.3831
|
||
|
|
1853 -295.555781 0.149E-03 0.528069 0.102E-02 0.010247 0.226E-04 24327.5444
|
||
|
|
1855 -295.555785 0.148E-03 0.528095 0.102E-02 0.010248 0.226E-04 24332.6899
|
||
|
|
1857 -295.555777 0.148E-03 0.528046 0.102E-02 0.010247 0.226E-04 24337.7130
|
||
|
|
1866 -295.555783 0.148E-03 0.528073 0.102E-02 0.010248 0.226E-04 24358.6797
|
||
|
|
1875 -295.555780 0.148E-03 0.528060 0.102E-02 0.010247 0.225E-04 24385.2933
|
||
|
|
1893 -295.555800 0.147E-03 0.528208 0.101E-02 0.010250 0.224E-04 24417.4724
|
||
|
|
1896 -295.555796 0.147E-03 0.528189 0.101E-02 0.010249 0.224E-04 24427.9010
|
||
|
|
1898 -295.555795 0.147E-03 0.528192 0.101E-02 0.010249 0.224E-04 24432.5119
|
||
|
|
1900 -295.555792 0.147E-03 0.528167 0.101E-02 0.010249 0.224E-04 24449.1657
|
||
|
|
1906 -295.555788 0.146E-03 0.528138 0.101E-02 0.010248 0.223E-04 24452.1839
|
||
|
|
1908 -295.555789 0.146E-03 0.528143 0.101E-02 0.010248 0.223E-04 24456.9193
|
||
|
|
1909 -295.555791 0.146E-03 0.528153 0.101E-02 0.010248 0.223E-04 24475.4112
|
||
|
|
1918 -295.555785 0.146E-03 0.528105 0.100E-02 0.010248 0.222E-04 24489.6589
|
||
|
|
1922 -295.555778 0.146E-03 0.528059 0.100E-02 0.010247 0.222E-04 24490.8757
|
||
|
|
1924 -295.555780 0.145E-03 0.528068 0.100E-02 0.010247 0.222E-04 24495.3209
|
||
|
|
1925 -295.555778 0.145E-03 0.528062 0.100E-02 0.010247 0.222E-04 24499.0895
|
||
|
|
1934 -295.555772 0.145E-03 0.528028 0.999E-03 0.010246 0.221E-04 24533.4807
|
||
|
|
1946 -295.555760 0.145E-03 0.527957 0.100E-02 0.010244 0.221E-04 24558.6375
|
||
|
|
1963 -295.555755 0.145E-03 0.527908 0.996E-03 0.010243 0.220E-04 24583.6978
|
||
|
|
1966 -295.555755 0.144E-03 0.527905 0.995E-03 0.010243 0.220E-04 24589.6373
|
||
|
|
1968 -295.555753 0.144E-03 0.527894 0.994E-03 0.010243 0.220E-04 24592.4547
|
||
|
|
1971 -295.555749 0.144E-03 0.527868 0.993E-03 0.010242 0.220E-04 24598.0469
|
||
|
|
1972 -295.555747 0.144E-03 0.527859 0.992E-03 0.010242 0.220E-04 24681.1555
|
||
|
|
2007 -295.555727 0.143E-03 0.527741 0.982E-03 0.010239 0.217E-04 24682.5749
|
||
|
|
2047 -295.555696 0.142E-03 0.527543 0.975E-03 0.010234 0.216E-04 24686.3566
|
||
|
|
2049 -295.555697 0.141E-03 0.527550 0.974E-03 0.010234 0.215E-04 24688.0107
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.023467694244454E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.303757 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26884.765870 s ] [ CPU TIME: 3155595.759448 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942991
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.303764 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26885.661917 s ] [ CPU TIME: 3155596.655311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942991
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9240141747608644
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -295.48360141
|
||
|
|
# PT2 -0.07209831 0.00014138
|
||
|
|
# rPT2 -0.07136788 0.00013995
|
||
|
|
#
|
||
|
|
# E+PT2 -295.55569972 0.00014138
|
||
|
|
# E+rPT2 -295.55496929 0.00013995
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.535362146820245E-003
|
||
|
|
E = -295.483601414854
|
||
|
|
Variance = 0.527560672839605 +/- 9.737198170801824E-004
|
||
|
|
PT norm = 0.101166580165806 +/- 1.064449441291117E-004
|
||
|
|
PT2 = -7.209830663164607E-002 +/- 1.413815433611043E-004
|
||
|
|
rPT2 = -7.136787944149503E-002 +/- 1.399492084245284E-004
|
||
|
|
E+PT2 = -295.555699721486 +/- 1.413815433611043E-004
|
||
|
|
E+rPT2 = -295.554969294296 +/- 1.399492084245284E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.870056 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26905.676163 s ] [ CPU TIME: 3157813.064344 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 = -1115.84100412256
|
||
|
|
Vee = 312.265641007145
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 295.234087317542
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.870197 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26961.905915 s ] [ CPU TIME: 3165010.601115 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26961.947512 s ] [ CPU TIME: 3165015.880492 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26961.962286 s ] [ CPU TIME: 3165017.750525 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.870220 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26962.003259 s ] [ CPU TIME: 3165022.933218 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2506070
|
||
|
|
* Number of unique beta determinants 2506316
|
||
|
|
* Saved determinants 83886080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.306736 GB ] [ VIRT MEM : 50.502762 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29758.241344 s ] [ CPU TIME: 3176744.314728 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 83886080
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 130.6556309051812
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -295.4836014148 0.006535 0.208E-02
|
||
|
|
1 -295.4967135133 0.005865 0.123E-03
|
||
|
|
2 -295.4969425399 0.005734 0.914E-05
|
||
|
|
3 -295.4969754281 0.005720 0.201E-05
|
||
|
|
4 -295.4969823692 0.005703 0.518E-06
|
||
|
|
5 -295.4969840061 0.005686 0.127E-06
|
||
|
|
6 -295.4969844048 0.005678 0.332E-07
|
||
|
|
7 -295.4969845130 0.005677 0.102E-07
|
||
|
|
8 -295.4969845460 0.005676 0.307E-08
|
||
|
|
9 -295.4969845563 0.005676 0.846E-09
|
||
|
|
10 -295.4969845592 0.005676 0.224E-09
|
||
|
|
11 -295.4969845600 0.005676 0.584E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 131.649319 GB ] [ VIRT MEM : 153.063595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50828.489009 s ] [ CPU TIME: 3229864.574328 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.774387 GB ] [ VIRT MEM : 49.936134 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50836.152011 s ] [ CPU TIME: 3229872.220280 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -295.4969845599556
|
||
|
|
* S^2 of state 1 0.5675783510633513E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.733093 GB ] [ VIRT MEM : 49.849686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51360.008764 s ] [ CPU TIME: 3233827.729690 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885966
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.758404 GB ] [ VIRT MEM : 51.930458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51412.771801 s ] [ CPU TIME: 3234318.999259 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885966
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -295.4969845599556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51472.814581 s ] [ CPU TIME: 3238796.635448 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885966
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51474.617101 s ] [ CPU TIME: 3238798.437905 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885966
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 84845358
|
||
|
|
* Number of fragmented tasks 18285
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 54.03738747842610
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -295.561897 0.410E-02 0.487943 0.206E-01 0.008977 0.779E-03 3738.8553
|
||
|
|
4 -295.560006 0.344E-02 0.475545 0.194E-01 0.008679 0.616E-03 4547.7120
|
||
|
|
5 -295.556717 0.437E-02 0.451804 0.293E-01 0.008212 0.683E-03 5275.8520
|
||
|
|
6 -295.557010 0.353E-02 0.455346 0.239E-01 0.008228 0.550E-03 6019.6201
|
||
|
|
7 -295.556880 0.296E-02 0.456819 0.201E-01 0.008170 0.465E-03 6611.4309
|
||
|
|
8 -295.556337 0.261E-02 0.451862 0.180E-01 0.008114 0.404E-03 7307.2517
|
||
|
|
9 -295.557299 0.250E-02 0.457163 0.167E-01 0.008280 0.394E-03 7950.0107
|
||
|
|
10 -295.558691 0.265E-02 0.467265 0.182E-01 0.008481 0.408E-03 8219.8308
|
||
|
|
11 -295.559151 0.243E-02 0.468794 0.165E-01 0.008591 0.384E-03 8307.6748
|
||
|
|
12 -295.559295 0.222E-02 0.470023 0.151E-01 0.008602 0.350E-03 8758.4336
|
||
|
|
13 -295.559232 0.204E-02 0.469196 0.139E-01 0.008597 0.322E-03 8910.4592
|
||
|
|
14 -295.559079 0.189E-02 0.468579 0.128E-01 0.008564 0.299E-03 9396.7544
|
||
|
|
15 -295.559467 0.180E-02 0.472663 0.126E-01 0.008597 0.280E-03 9812.5505
|
||
|
|
16 -295.558972 0.176E-02 0.468486 0.125E-01 0.008536 0.269E-03 9887.9648
|
||
|
|
17 -295.558603 0.169E-02 0.465608 0.121E-01 0.008485 0.257E-03 9956.9799
|
||
|
|
18 -295.558471 0.160E-02 0.464746 0.115E-01 0.008464 0.243E-03 10350.3706
|
||
|
|
19 -295.558768 0.154E-02 0.466588 0.110E-01 0.008513 0.235E-03 10885.0622
|
||
|
|
20 -295.558573 0.147E-02 0.464752 0.106E-01 0.008496 0.224E-03 11454.6327
|
||
|
|
21 -295.558732 0.141E-02 0.466546 0.102E-01 0.008509 0.213E-03 11473.9050
|
||
|
|
22 -295.558599 0.135E-02 0.465651 0.978E-02 0.008489 0.204E-03 11747.9544
|
||
|
|
23 -295.558110 0.138E-02 0.462076 0.100E-01 0.008422 0.206E-03 11848.0887
|
||
|
|
24 -295.558279 0.133E-02 0.463533 0.970E-02 0.008442 0.199E-03 12109.6079
|
||
|
|
25 -295.558590 0.132E-02 0.466081 0.965E-02 0.008482 0.195E-03 12202.3257
|
||
|
|
26 -295.558784 0.128E-02 0.467056 0.932E-02 0.008520 0.191E-03 12209.8994
|
||
|
|
27 -295.558844 0.123E-02 0.467400 0.897E-02 0.008528 0.184E-03 12739.8087
|
||
|
|
28 -295.559027 0.120E-02 0.468732 0.874E-02 0.008554 0.179E-03 13157.7711
|
||
|
|
29 -295.559253 0.118E-02 0.470360 0.859E-02 0.008586 0.176E-03 13588.7715
|
||
|
|
30 -295.559386 0.115E-02 0.471034 0.833E-02 0.008609 0.171E-03 14079.4050
|
||
|
|
31 -295.559382 0.111E-02 0.471170 0.805E-02 0.008607 0.166E-03 14143.7453
|
||
|
|
32 -295.559374 0.107E-02 0.470997 0.780E-02 0.008607 0.160E-03 14581.1256
|
||
|
|
33 -295.559155 0.106E-02 0.469431 0.772E-02 0.008575 0.159E-03 14696.5353
|
||
|
|
34 -295.559320 0.105E-02 0.471035 0.766E-02 0.008591 0.155E-03 15214.6980
|
||
|
|
35 -295.559347 0.102E-02 0.471400 0.744E-02 0.008592 0.150E-03 15250.1912
|
||
|
|
36 -295.559463 0.994E-03 0.472075 0.726E-02 0.008612 0.147E-03 15464.5882
|
||
|
|
37 -295.559568 0.972E-03 0.472925 0.712E-02 0.008625 0.144E-03 15560.5128
|
||
|
|
38 -295.559607 0.947E-03 0.473448 0.694E-02 0.008625 0.140E-03 15621.4869
|
||
|
|
39 -295.559811 0.944E-03 0.474963 0.693E-02 0.008653 0.139E-03 15798.9834
|
||
|
|
40 -295.559874 0.923E-03 0.475306 0.676E-02 0.008663 0.136E-03 15932.4655
|
||
|
|
41 -295.560029 0.913E-03 0.476075 0.664E-02 0.008692 0.136E-03 16244.6806
|
||
|
|
42 -295.559928 0.897E-03 0.475464 0.651E-02 0.008676 0.133E-03 16530.1268
|
||
|
|
43 -295.559957 0.876E-03 0.475846 0.637E-02 0.008676 0.130E-03 16914.1121
|
||
|
|
44 -295.559890 0.859E-03 0.475337 0.624E-02 0.008668 0.127E-03 16932.8956
|
||
|
|
45 -295.559815 0.843E-03 0.474706 0.614E-02 0.008659 0.125E-03 17142.3865
|
||
|
|
46 -295.559844 0.824E-03 0.474965 0.601E-02 0.008662 0.122E-03 17189.0753
|
||
|
|
47 -295.559834 0.807E-03 0.475118 0.588E-02 0.008657 0.120E-03 17580.1759
|
||
|
|
48 -295.559784 0.791E-03 0.474645 0.577E-02 0.008651 0.117E-03 17717.0449
|
||
|
|
49 -295.559704 0.779E-03 0.474110 0.568E-02 0.008639 0.115E-03 17774.3575
|
||
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|
Wall time: 19:38:11
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