1533 lines
106 KiB
Plaintext
1533 lines
106 KiB
Plaintext
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Master : irene5758
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Slaves : irene5773,irene5770,irene5759,irene5777,irene5775,irene5765,irene5763,irene5776,irene5772,irene5768,irene5764,irene5766,irene5774,irene5771,irene5767,irene5762,irene5769,irene5760,irene5761
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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 pyridine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:50:39
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : pyridine
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Task server running : tcp://10.131.12.177:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.032083 s ] <<<<< ..
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* mo_num 109
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MO map initialized: 17973010
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038140 s ] [ CPU TIME: 0.267208 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042838 s ] [ CPU TIME: 0.867535 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 : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044582 s ] [ CPU TIME: 1.089674 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046584 s ] [ CPU TIME: 1.344372 s ] <<<<< ..
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AO map initialized : 22247785
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051530 s ] [ CPU TIME: 1.964874 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052918 s ] [ CPU TIME: 2.140923 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053793 s ] [ CPU TIME: 2.251907 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060050 s ] [ CPU TIME: 2.991226 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065380 s ] [ CPU TIME: 3.640812 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070699 s ] [ CPU TIME: 4.261356 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072266 s ] [ CPU TIME: 4.458250 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077015 s ] [ CPU TIME: 5.055142 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140238 s ] [ CPU TIME: 9.272356 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143249 s ] [ CPU TIME: 9.560195 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020008 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149595 s ] [ CPU TIME: 10.370772 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153373 s ] [ CPU TIME: 10.851244 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156603 s ] [ CPU TIME: 11.262328 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 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 364.221563000000 s
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wall time : 3.43408989906311 s ( x 106.060578990482 )
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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 : 0.179554 GB ] [ VIRT MEM : 8.970745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.482630 s ] [ CPU TIME: 365.612865 s ] <<<<< ..
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Read mo_coef
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Buffers : 44.88361 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.175800 s ] [ CPU TIME: 433.690158 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.199078 s ] [ CPU TIME: 436.347511 s ] <<<<< ..
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9.565217 % in 3.07663989067078 s 77.8944396972656 MB
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Molecular integrals provided:
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Size of MO map 164.727306365967 MB
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Number of MO integrals: 9449510
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cpu time : 440.223075000000 s
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wall time : 4.37867784500122 s ( x 100.537899928529 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.861622 s ] [ CPU TIME: 806.065200 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.863023 s ] [ CPU TIME: 806.243864 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 : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.866974 s ] [ CPU TIME: 806.747085 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.698151 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.867727 s ] [ CPU TIME: 806.843116 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 : 3.207966 GB ] [ VIRT MEM : 12.355659 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 170.172199 s ] [ CPU TIME: 2480.241025 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 : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.029669 s ] [ CPU TIME: 2888.997967 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.031830 s ] [ CPU TIME: 2888.998240 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.032582 s ] [ CPU TIME: 2888.998490 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1372432
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* Number of unique beta determinants 1372521
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.945610 s ] [ CPU TIME: 4385.239148 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.946542 s ] [ CPU TIME: 4385.343055 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.215080 GB ] [ VIRT MEM : 24.828583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.951673 s ] [ CPU TIME: 4385.897668 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.226566 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.052680 s ] [ CPU TIME: 4398.548792 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.096932 s ] [ CPU TIME: 4404.215370 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.097743 s ] [ CPU TIME: 4404.318308 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.228966 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.143599 s ] [ CPU TIME: 4410.187978 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 653.024660 s ] [ CPU TIME: 47890.603550 s ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 653.024917 s ] [ CPU TIME: 47890.640214 s ] <<<<< ..
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||
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* Nuclear repulsion energy 206.5219775698413
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||
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 653.028528 s ] [ CPU TIME: 47891.098275 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 15.736298 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 654.401116 s ] [ CPU TIME: 47961.972731 s ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 15.736416 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 654.485997 s ] [ CPU TIME: 47966.499144 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 657.233123 s ] [ CPU TIME: 48172.812563 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 657.294930 s ] [ CPU TIME: 48172.812936 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 657.317032 s ] [ CPU TIME: 48172.813204 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
||
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|
|
.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.325729 s ] [ CPU TIME: 48172.813537 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.342944 s ] [ CPU TIME: 48172.813829 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.349878 s ] [ CPU TIME: 48172.814186 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.352003 s ] [ CPU TIME: 48172.814479 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.352819 s ] [ CPU TIME: 48172.814731 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.392178 GB ] [ VIRT MEM : 29.865612 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.434375 s ] [ CPU TIME: 48177.173123 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.562450 GB ] [ VIRT MEM : 31.068710 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 657.787315 s ] [ CPU TIME: 48200.321486 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 658.166584 s ] [ CPU TIME: 48248.809820 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 658.198058 s ] [ CPU TIME: 48252.810057 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 658.202017 s ] [ CPU TIME: 48253.312364 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 658.217985 s ] [ CPU TIME: 48255.342044 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 658.218268 s ] [ CPU TIME: 48255.376526 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) 65.95441574603319
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -247.4876731984 0.007170 0.617E-10
|
||
|
|
1 -247.4876731985 0.007170 0.196E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.430504 GB ] [ VIRT MEM : 89.306202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1395.197241 s ] [ CPU TIME: 121783.837960 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.242947 GB ] [ VIRT MEM : 32.587433 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1396.453335 s ] [ CPU TIME: 121785.090505 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.4876731985458
|
||
|
|
* S^2 of state 1 0.7169557345328695E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.672424 GB ] [ VIRT MEM : 30.872585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1665.392619 s ] [ CPU TIME: 123570.514730 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.391243 GB ] [ VIRT MEM : 32.763222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1666.851612 s ] [ CPU TIME: 123574.399654 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1667.203080 s ] [ CPU TIME: 123619.352868 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1667.206355 s ] [ CPU TIME: 123619.771935 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.318604 GB ] [ VIRT MEM : 27.783871 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1679.065929 s ] [ CPU TIME: 124089.773449 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942982
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.950848 GB ] [ VIRT MEM : 33.596397 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1681.435859 s ] [ CPU TIME: 124116.294169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -247.4876731985458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1698.941966 s ] [ CPU TIME: 126043.473557 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1699.808930 s ] [ CPU TIME: 126044.340218 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942982
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 43794540
|
||
|
|
* Number of fragmented tasks 34950
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 69.78040489234030
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 103
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104 105 106 107 108
|
||
|
|
109
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.603874 GB ] [ VIRT MEM : 87.972874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1808.669119 s ] [ CPU TIME: 127749.848717 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 77.031967 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1814.757076 s ] [ CPU TIME: 128508.603362 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 77.042793 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1814.758133 s ] [ CPU TIME: 128508.741650 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 77.050598 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1814.759047 s ] [ CPU TIME: 128508.859275 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 77.060665 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1814.760174 s ] [ CPU TIME: 128509.003034 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -247.574711 0.294E-02 0.559941 0.197E-01 0.014049 0.465E-03 1517.0470
|
||
|
|
4 -247.574160 0.206E-02 0.558481 0.133E-01 0.013900 0.352E-03 1892.7825
|
||
|
|
5 -247.573355 0.178E-02 0.553419 0.115E-01 0.013766 0.302E-03 2228.9370
|
||
|
|
6 -247.573611 0.146E-02 0.555510 0.948E-02 0.013802 0.246E-03 2623.4176
|
||
|
|
7 -247.573125 0.132E-02 0.552324 0.858E-02 0.013727 0.220E-03 2960.2874
|
||
|
|
8 -247.573254 0.114E-02 0.554134 0.762E-02 0.013724 0.189E-03 3314.8230
|
||
|
|
9 -247.572681 0.117E-02 0.550229 0.781E-02 0.013634 0.190E-03 3684.8939
|
||
|
|
10 -247.572826 0.105E-02 0.551505 0.707E-02 0.013646 0.169E-03 3792.6062
|
||
|
|
11 -247.572367 0.105E-02 0.549242 0.679E-02 0.013559 0.177E-03 3972.5010
|
||
|
|
12 -247.572122 0.993E-03 0.547036 0.658E-02 0.013535 0.163E-03 4252.9671
|
||
|
|
13 -247.572084 0.912E-03 0.546026 0.613E-02 0.013548 0.150E-03 4471.8474
|
||
|
|
14 -247.571905 0.863E-03 0.545172 0.573E-02 0.013509 0.145E-03 4786.3070
|
||
|
|
15 -247.572129 0.835E-03 0.545823 0.538E-02 0.013564 0.146E-03 5053.7224
|
||
|
|
16 -247.571993 0.793E-03 0.544974 0.510E-02 0.013540 0.138E-03 5059.0388
|
||
|
|
17 -247.571720 0.794E-03 0.543532 0.501E-02 0.013490 0.139E-03 5169.5484
|
||
|
|
18 -247.571846 0.759E-03 0.544021 0.474E-02 0.013522 0.135E-03 5446.8495
|
||
|
|
19 -247.572069 0.751E-03 0.546138 0.496E-02 0.013546 0.130E-03 5761.5073
|
||
|
|
20 -247.571736 0.788E-03 0.543654 0.533E-02 0.013500 0.132E-03 6112.2454
|
||
|
|
21 -247.571717 0.749E-03 0.543287 0.508E-02 0.013503 0.125E-03 6123.9818
|
||
|
|
22 -247.571783 0.717E-03 0.544120 0.491E-02 0.013505 0.119E-03 6351.5191
|
||
|
|
23 -247.572359 0.900E-03 0.547372 0.573E-02 0.013609 0.155E-03 6470.3291
|
||
|
|
24 -247.572422 0.863E-03 0.547810 0.550E-02 0.013618 0.149E-03 6621.5775
|
||
|
|
25 -247.572507 0.830E-03 0.548586 0.531E-02 0.013624 0.142E-03 6746.4688
|
||
|
|
26 -247.572437 0.800E-03 0.547968 0.514E-02 0.013619 0.137E-03 6790.8681
|
||
|
|
27 -247.572463 0.770E-03 0.547971 0.494E-02 0.013626 0.132E-03 7102.0539
|
||
|
|
28 -247.572254 0.771E-03 0.546778 0.491E-02 0.013588 0.133E-03 7382.8653
|
||
|
|
29 -247.572573 0.810E-03 0.548984 0.524E-02 0.013633 0.136E-03 7670.9204
|
||
|
|
30 -247.572863 0.837E-03 0.550664 0.533E-02 0.013685 0.142E-03 7953.1847
|
||
|
|
31 -247.573128 0.852E-03 0.552187 0.538E-02 0.013735 0.146E-03 8036.2546
|
||
|
|
32 -247.573091 0.826E-03 0.551913 0.521E-02 0.013728 0.141E-03 8337.5329
|
||
|
|
33 -247.572976 0.809E-03 0.550929 0.515E-02 0.013714 0.138E-03 8465.8891
|
||
|
|
34 -247.572898 0.790E-03 0.550509 0.502E-02 0.013701 0.135E-03 8766.5580
|
||
|
|
35 -247.572838 0.769E-03 0.550021 0.490E-02 0.013695 0.131E-03 8918.7072
|
||
|
|
36 -247.573103 0.794E-03 0.551694 0.505E-02 0.013738 0.134E-03 9077.6718
|
||
|
|
37 -247.572961 0.785E-03 0.551027 0.495E-02 0.013710 0.134E-03 9137.6879
|
||
|
|
38 -247.573220 0.807E-03 0.552722 0.511E-02 0.013750 0.136E-03 9219.7947
|
||
|
|
39 -247.573283 0.788E-03 0.553118 0.499E-02 0.013759 0.133E-03 9323.9688
|
||
|
|
40 -247.573358 0.772E-03 0.553879 0.492E-02 0.013765 0.130E-03 9425.3629
|
||
|
|
41 -247.573306 0.755E-03 0.553575 0.481E-02 0.013754 0.127E-03 9697.2428
|
||
|
|
42 -247.573234 0.740E-03 0.552912 0.474E-02 0.013749 0.124E-03 9924.0710
|
||
|
|
43 -247.573150 0.727E-03 0.552402 0.465E-02 0.013734 0.122E-03 10202.3140
|
||
|
|
44 -247.573270 0.720E-03 0.553139 0.460E-02 0.013753 0.120E-03 10233.8340
|
||
|
|
45 -247.573381 0.712E-03 0.553841 0.455E-02 0.013772 0.119E-03 10367.0753
|
||
|
|
46 -247.573256 0.708E-03 0.552766 0.458E-02 0.013759 0.117E-03 10373.9100
|
||
|
|
47 -247.573324 0.696E-03 0.553199 0.450E-02 0.013772 0.115E-03 10627.5393
|
||
|
|
48 -247.573419 0.688E-03 0.553977 0.448E-02 0.013783 0.114E-03 10766.7614
|
||
|
|
49 -247.573241 0.697E-03 0.552901 0.452E-02 0.013752 0.115E-03 10874.5393
|
||
|
|
50 -247.573543 0.747E-03 0.554788 0.482E-02 0.013802 0.124E-03 11028.6470
|
||
|
|
51 -247.573569 0.733E-03 0.555041 0.473E-02 0.013803 0.121E-03 11155.4506
|
||
|
|
52 -247.573666 0.725E-03 0.555738 0.469E-02 0.013818 0.120E-03 11289.0622
|
||
|
|
53 -247.573712 0.713E-03 0.556070 0.462E-02 0.013826 0.118E-03 11303.8833
|
||
|
|
54 -247.573592 0.710E-03 0.555148 0.463E-02 0.013810 0.117E-03 11465.5823
|
||
|
|
55 -247.573470 0.708E-03 0.554339 0.461E-02 0.013792 0.116E-03 11595.1922
|
||
|
|
56 -247.573408 0.698E-03 0.553912 0.455E-02 0.013784 0.114E-03 11616.4091
|
||
|
|
57 -247.573536 0.697E-03 0.555074 0.462E-02 0.013798 0.113E-03 11647.6484
|
||
|
|
58 -247.573455 0.690E-03 0.554403 0.459E-02 0.013788 0.111E-03 11795.6840
|
||
|
|
59 -247.573362 0.685E-03 0.553911 0.454E-02 0.013772 0.111E-03 11810.7898
|
||
|
|
60 -247.573491 0.686E-03 0.554896 0.457E-02 0.013788 0.110E-03 11899.2966
|
||
|
|
61 -247.573523 0.675E-03 0.554891 0.449E-02 0.013799 0.109E-03 12009.5522
|
||
|
|
62 -247.573492 0.666E-03 0.554532 0.445E-02 0.013797 0.107E-03 12112.6333
|
||
|
|
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||
|
|
1100 -247.574352 0.178E-03 0.559461 0.113E-02 0.013945 0.294E-04 35982.4729
|
||
|
|
1103 -247.574359 0.178E-03 0.559500 0.113E-02 0.013947 0.294E-04 36005.2604
|
||
|
|
1105 -247.574348 0.178E-03 0.559429 0.113E-02 0.013945 0.293E-04 36025.7104
|
||
|
|
1106 -247.574344 0.178E-03 0.559403 0.113E-02 0.013944 0.293E-04 36027.1629
|
||
|
|
1107 -247.574341 0.178E-03 0.559386 0.113E-02 0.013944 0.293E-04 36037.2255
|
||
|
|
1108 -247.574348 0.178E-03 0.559431 0.113E-02 0.013945 0.293E-04 36059.5513
|
||
|
|
1110 -247.574343 0.177E-03 0.559405 0.112E-02 0.013944 0.292E-04 36072.3532
|
||
|
|
1112 -247.574334 0.177E-03 0.559348 0.112E-02 0.013942 0.292E-04 36091.4673
|
||
|
|
1117 -247.574326 0.177E-03 0.559311 0.112E-02 0.013941 0.292E-04 36132.5328
|
||
|
|
1118 -247.574332 0.177E-03 0.559344 0.112E-02 0.013942 0.292E-04 36146.6453
|
||
|
|
1119 -247.574329 0.177E-03 0.559329 0.112E-02 0.013941 0.291E-04 36161.2704
|
||
|
|
1122 -247.574324 0.177E-03 0.559274 0.112E-02 0.013941 0.291E-04 36175.7064
|
||
|
|
1123 -247.574320 0.177E-03 0.559250 0.112E-02 0.013940 0.291E-04 36203.2899
|
||
|
|
1125 -247.574323 0.176E-03 0.559282 0.112E-02 0.013940 0.291E-04 36205.8058
|
||
|
|
1127 -247.574314 0.176E-03 0.559219 0.112E-02 0.013939 0.290E-04 36246.2205
|
||
|
|
1128 -247.574315 0.176E-03 0.559225 0.112E-02 0.013939 0.290E-04 36252.4264
|
||
|
|
1129 -247.574313 0.176E-03 0.559222 0.112E-02 0.013939 0.290E-04 36262.8280
|
||
|
|
1132 -247.574317 0.176E-03 0.559238 0.111E-02 0.013940 0.289E-04 36286.1483
|
||
|
|
1133 -247.574327 0.176E-03 0.559291 0.111E-02 0.013942 0.290E-04 36299.5034
|
||
|
|
1134 -247.574323 0.176E-03 0.559265 0.111E-02 0.013941 0.290E-04 36306.5916
|
||
|
|
1138 -247.574309 0.176E-03 0.559187 0.111E-02 0.013938 0.289E-04 36328.2516
|
||
|
|
1139 -247.574310 0.175E-03 0.559196 0.111E-02 0.013938 0.289E-04 36333.9455
|
||
|
|
1141 -247.574308 0.175E-03 0.559189 0.111E-02 0.013938 0.289E-04 36349.7350
|
||
|
|
1142 -247.574319 0.175E-03 0.559251 0.111E-02 0.013940 0.289E-04 36360.2556
|
||
|
|
1144 -247.574316 0.175E-03 0.559228 0.111E-02 0.013940 0.289E-04 36379.8879
|
||
|
|
1145 -247.574318 0.175E-03 0.559246 0.111E-02 0.013940 0.289E-04 36405.9082
|
||
|
|
1147 -247.574322 0.175E-03 0.559296 0.111E-02 0.013940 0.289E-04 36418.7949
|
||
|
|
1148 -247.574319 0.175E-03 0.559274 0.111E-02 0.013939 0.289E-04 36425.0983
|
||
|
|
1149 -247.574317 0.175E-03 0.559269 0.111E-02 0.013939 0.288E-04 36435.7159
|
||
|
|
1151 -247.574311 0.175E-03 0.559235 0.111E-02 0.013938 0.288E-04 36464.4001
|
||
|
|
1152 -247.574318 0.175E-03 0.559282 0.111E-02 0.013939 0.288E-04 36470.7324
|
||
|
|
1153 -247.574316 0.174E-03 0.559265 0.110E-02 0.013939 0.288E-04 36480.2736
|
||
|
|
1154 -247.574314 0.174E-03 0.559258 0.110E-02 0.013938 0.288E-04 36489.4096
|
||
|
|
1155 -247.574312 0.174E-03 0.559245 0.110E-02 0.013938 0.287E-04 36503.5705
|
||
|
|
1156 -247.574311 0.174E-03 0.559237 0.110E-02 0.013938 0.287E-04 36529.1319
|
||
|
|
1157 -247.574319 0.174E-03 0.559281 0.110E-02 0.013939 0.287E-04 36539.9314
|
||
|
|
1159 -247.574317 0.174E-03 0.559268 0.110E-02 0.013939 0.287E-04 36549.3654
|
||
|
|
1161 -247.574315 0.174E-03 0.559266 0.110E-02 0.013939 0.287E-04 36560.3549
|
||
|
|
1163 -247.574318 0.173E-03 0.559282 0.110E-02 0.013939 0.286E-04 36577.6424
|
||
|
|
1164 -247.574317 0.173E-03 0.559278 0.110E-02 0.013939 0.286E-04 36595.7276
|
||
|
|
1165 -247.574313 0.173E-03 0.559251 0.110E-02 0.013938 0.286E-04 36607.1066
|
||
|
|
1166 -247.574308 0.173E-03 0.559216 0.110E-02 0.013938 0.286E-04 36699.9711
|
||
|
|
1175 -247.574283 0.172E-03 0.559016 0.109E-02 0.013934 0.285E-04 36701.3171
|
||
|
|
1179 -247.574278 0.172E-03 0.558994 0.109E-02 0.013934 0.284E-04 36706.2902
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.393040878484315E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38629.984429 s ] [ CPU TIME: 4809798.128694 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38631.685601 s ] [ CPU TIME: 4809799.829362 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942982
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9004550959948923
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.48767320
|
||
|
|
# PT2 -0.08658789 0.00017190
|
||
|
|
# rPT2 -0.08539825 0.00016954
|
||
|
|
#
|
||
|
|
# E+PT2 -247.57426108 0.00017190
|
||
|
|
# E+rPT2 -247.57307145 0.00016954
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.169557345328695E-003
|
||
|
|
E = -247.487673198546
|
||
|
|
Variance = 0.558897672275989 +/- 1.088563222063844E-003
|
||
|
|
PT norm = 0.118027152743948 +/- 1.201504710035363E-004
|
||
|
|
PT2 = -8.658788631858505E-002 +/- 1.719015107557433E-004
|
||
|
|
rPT2 = -8.539825373455100E-002 +/- 1.695397526954150E-004
|
||
|
|
E+PT2 = -247.574261084864 +/- 1.719015107557433E-004
|
||
|
|
E+rPT2 = -247.573071452280 +/- 1.695397526954150E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.157257 GB ] [ VIRT MEM : 40.106499 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38655.319843 s ] [ CPU TIME: 4812471.430497 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 = 206.521977569841
|
||
|
|
Ven = -988.934203122556
|
||
|
|
Vee = 287.637294752441
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.287257601728
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.153549 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38732.107801 s ] [ CPU TIME: 4822299.576913 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38732.136735 s ] [ CPU TIME: 4822303.244912 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38732.158691 s ] [ CPU TIME: 4822306.029260 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38732.192374 s ] [ CPU TIME: 4822310.285774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2322159
|
||
|
|
* Number of unique beta determinants 2322213
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.139790 GB ] [ VIRT MEM : 63.055111 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40411.512250 s ] [ CPU TIME: 4983586.044262 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) 129.6892864033580
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -247.4876731985 0.007170 0.230E-02
|
||
|
|
1 -247.5002331307 0.007023 0.805E-04
|
||
|
|
2 -247.5003996643 0.006944 0.921E-05
|
||
|
|
3 -247.5004246650 0.006969 0.147E-05
|
||
|
|
4 -247.5004295575 0.006973 0.335E-06
|
||
|
|
5 -247.5004305902 0.006965 0.745E-07
|
||
|
|
6 -247.5004308137 0.006962 0.177E-07
|
||
|
|
7 -247.5004308672 0.006962 0.405E-08
|
||
|
|
8 -247.5004308795 0.006962 0.944E-09
|
||
|
|
9 -247.5004308824 0.006961 0.213E-09
|
||
|
|
10 -247.5004308830 0.006961 0.525E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 132.089989 GB ] [ VIRT MEM : 175.135300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 55660.680165 s ] [ CPU TIME: 6479313.592622 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.964935 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 55668.115077 s ] [ CPU TIME: 6479320.988994 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.5004308830241
|
||
|
|
* S^2 of state 1 0.6961267691704521E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.957294 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56640.712359 s ] [ CPU TIME: 6482970.790087 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.894184 GB ] [ VIRT MEM : 55.435814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56672.788240 s ] [ CPU TIME: 6484067.064574 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -247.5004308830241
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56722.610105 s ] [ CPU TIME: 6488639.449233 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56724.613349 s ] [ CPU TIME: 6488641.451924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 85780747
|
||
|
|
* Number of fragmented tasks 35682
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 74.35384114913643
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|