1639 lines
115 KiB
Plaintext
1639 lines
115 KiB
Plaintext
Master : irene5509
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Slaves : irene5512,irene5513,irene5519,irene5528,irene5517,irene5526,irene5520,irene5521,irene5516,irene5524,irene5525,irene5522,irene5511,irene5515,irene5518,irene5527,irene5523,irene5510,irene5514
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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 pyridazine
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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 14:50:32
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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 : pyridazine
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Task server running : tcp://10.131.10.70:41279
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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: 0.000283 s ] [ CPU TIME: 0.030946 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053568 s ] [ CPU TIME: 2.289607 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068635 s ] [ CPU TIME: 4.203343 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 : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070942 s ] [ CPU TIME: 4.497073 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072729 s ] [ CPU TIME: 4.724864 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076933 s ] [ CPU TIME: 5.251405 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077896 s ] [ CPU TIME: 5.374279 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078722 s ] [ CPU TIME: 5.479390 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084354 s ] [ CPU TIME: 6.149243 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089393 s ] [ CPU TIME: 6.765006 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094143 s ] [ CPU TIME: 7.317622 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095358 s ] [ CPU TIME: 7.472869 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017159 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099435 s ] [ CPU TIME: 7.983487 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169871 s ] [ CPU TIME: 12.915845 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172859 s ] [ CPU TIME: 13.300190 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197089 s ] [ CPU TIME: 16.378187 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200396 s ] [ CPU TIME: 16.798822 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203992 s ] [ CPU TIME: 17.256338 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 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0790 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.952541351318 MB
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Number of AO integrals : 9789809
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cpu time : 339.499251000000 s
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wall time : 3.11728811264038 s ( x 108.908525209253 )
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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 : 0.159225 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.191503 s ] [ CPU TIME: 344.272310 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.415120 s ] [ CPU TIME: 368.704669 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.422082 s ] [ CPU TIME: 369.592999 s ] <<<<< ..
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40.90909 % in 3.90098595619202 s 259.587570190430 MB
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Molecular integrals provided:
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Size of MO map 259.590145111084 MB
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Number of MO integrals: 11395472
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cpu time : 459.724276000000 s
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wall time : 4.98117113113403 s ( x 92.2924075277328 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.248243 s ] [ CPU TIME: 813.719301 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.256220 s ] [ CPU TIME: 814.735785 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 : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.274194 s ] [ CPU TIME: 817.021922 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.278308 s ] [ CPU TIME: 817.543226 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 : 3.631351 GB ] [ VIRT MEM : 12.795563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.827785 s ] [ CPU TIME: 2489.905231 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 : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.303758 s ] [ CPU TIME: 2872.964051 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.304749 s ] [ CPU TIME: 2872.964360 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.305512 s ] [ CPU TIME: 2872.964606 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1406405
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* Number of unique beta determinants 1405698
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.402394 s ] [ CPU TIME: 4524.883947 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.409074 s ] [ CPU TIME: 4525.671376 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.429553 s ] [ CPU TIME: 4527.782700 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.493839 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.518142 s ] [ CPU TIME: 4538.776008 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.571126 s ] [ CPU TIME: 4545.557841 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.573152 s ] [ CPU TIME: 4545.815829 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.495960 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.624610 s ] [ CPU TIME: 4552.400877 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 : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 626.392496 s ] [ CPU TIME: 49635.369343 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 626.392760 s ] [ CPU TIME: 49635.426616 s ] <<<<< ..
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* Nuclear repulsion energy 208.2702932734800
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 626.393678 s ] [ CPU TIME: 49635.541018 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.948128 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.752866 s ] [ CPU TIME: 49704.472682 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.948250 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.948620 s ] [ CPU TIME: 49716.352653 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.088581 s ] [ CPU TIME: 49958.942822 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.121556 s ] [ CPU TIME: 49958.943157 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.185606 s ] [ CPU TIME: 49958.943494 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.193731 s ] [ CPU TIME: 49958.943892 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.247570 s ] [ CPU TIME: 49958.944328 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.249509 s ] [ CPU TIME: 49958.944656 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.250987 s ] [ CPU TIME: 49958.944932 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.252073 s ] [ CPU TIME: 49958.945169 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.979549 GB ] [ VIRT MEM : 31.130081 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.291557 s ] [ CPU TIME: 49961.945974 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.848068 GB ] [ VIRT MEM : 31.645557 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 631.692615 s ] [ CPU TIME: 49984.677410 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 632.056590 s ] [ CPU TIME: 50031.222261 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 632.060493 s ] [ CPU TIME: 50031.721914 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 632.064601 s ] [ CPU TIME: 50032.244279 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 632.073413 s ] [ CPU TIME: 50033.362780 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.143364 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 632.073665 s ] [ CPU TIME: 50033.397256 s ] <<<<< ..
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|
Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 128
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* Memory(Gb) 66.13227062672377
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.4701950181 0.006989 0.473E-10
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1 -263.4701950183 0.006989 0.171E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 45.638977 GB ] [ VIRT MEM : 89.754124 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1401.913231 s ] [ CPU TIME: 126003.388559 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.451420 GB ] [ VIRT MEM : 33.035355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1403.125567 s ] [ CPU TIME: 126004.598906 s ] <<<<< ..
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* Energy of state 1 -263.4701950182588
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* S^2 of state 1 0.6988581024467872E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 16.880470 GB ] [ VIRT MEM : 31.316597 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1608.188274 s ] [ CPU TIME: 127792.356273 s ] <<<<< ..
|
|
|
|
* Number of generators 41942963
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.599289 GB ] [ VIRT MEM : 33.207233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1609.631578 s ] [ CPU TIME: 127793.798873 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1609.995506 s ] [ CPU TIME: 127840.349432 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1609.996345 s ] [ CPU TIME: 127840.460371 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.521225 GB ] [ VIRT MEM : 28.109707 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1621.447915 s ] [ CPU TIME: 128279.366138 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942963
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 22.153393 GB ] [ VIRT MEM : 33.922234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1624.016465 s ] [ CPU TIME: 128306.181606 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.4701950182588
|
|
|
|
.. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1641.538453 s ] [ CPU TIME: 130235.471335 s ] <<<<< ..
|
|
|
|
* Number of generators 41942963
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1642.386431 s ] [ CPU TIME: 130236.319135 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942963
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 43711461
|
|
* Number of fragmented tasks 34867
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 62.58763518560678
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 98
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 58.987469 GB ] [ VIRT MEM : 83.298710 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1749.781431 s ] [ CPU TIME: 131943.375879 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 86.354698 GB ] [ VIRT MEM : 107.393082 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1775.299800 s ] [ CPU TIME: 135080.008681 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.597916 GB ] [ VIRT MEM : 107.053169 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1775.424285 s ] [ CPU TIME: 135089.625066 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.755924 GB ] [ VIRT MEM : 107.119568 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1775.492653 s ] [ CPU TIME: 135096.734101 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.974140 GB ] [ VIRT MEM : 107.135193 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1775.517597 s ] [ CPU TIME: 135099.918686 s ] <<<<< ..
|
|
|
|
3 -263.559267 0.210E-02 0.594202 0.163E-01 0.013853 0.305E-03 1565.3048
|
|
4 -263.562206 0.352E-02 0.608091 0.187E-01 0.014451 0.687E-03 1939.4002
|
|
5 -263.561667 0.272E-02 0.605164 0.145E-01 0.014352 0.530E-03 2310.0656
|
|
6 -263.561040 0.229E-02 0.602103 0.121E-01 0.014229 0.446E-03 2668.9418
|
|
7 -263.559839 0.229E-02 0.593591 0.135E-01 0.014053 0.416E-03 2986.8234
|
|
8 -263.561088 0.236E-02 0.601927 0.145E-01 0.014240 0.408E-03 3369.4385
|
|
9 -263.561029 0.207E-02 0.601553 0.127E-01 0.014226 0.358E-03 3714.1199
|
|
10 -263.560545 0.191E-02 0.599062 0.116E-01 0.014136 0.332E-03 3825.3237
|
|
11 -263.560109 0.178E-02 0.596047 0.109E-01 0.014073 0.307E-03 3959.9950
|
|
12 -263.559418 0.177E-02 0.591792 0.108E-01 0.013958 0.303E-03 4265.7852
|
|
13 -263.559242 0.163E-02 0.590790 0.100E-01 0.013929 0.280E-03 4458.4833
|
|
14 -263.559566 0.154E-02 0.593840 0.977E-02 0.013958 0.260E-03 4762.5257
|
|
15 -263.559395 0.145E-02 0.593127 0.911E-02 0.013922 0.245E-03 5036.8114
|
|
17 -263.558558 0.141E-02 0.587582 0.886E-02 0.013797 0.237E-03 5150.2453
|
|
18 -263.558117 0.140E-02 0.584994 0.875E-02 0.013725 0.235E-03 5418.9858
|
|
19 -263.557752 0.137E-02 0.582995 0.851E-02 0.013663 0.230E-03 5722.3396
|
|
20 -263.557471 0.133E-02 0.581189 0.828E-02 0.013618 0.223E-03 6056.7279
|
|
21 -263.557097 0.132E-02 0.578598 0.829E-02 0.013562 0.220E-03 6095.0493
|
|
22 -263.556803 0.129E-02 0.576743 0.812E-02 0.013514 0.215E-03 6312.5625
|
|
23 -263.556489 0.128E-02 0.574867 0.799E-02 0.013460 0.212E-03 6424.8598
|
|
24 -263.556373 0.123E-02 0.573941 0.770E-02 0.013447 0.204E-03 6599.1010
|
|
25 -263.556371 0.118E-02 0.574368 0.739E-02 0.013438 0.195E-03 6758.9332
|
|
26 -263.556382 0.113E-02 0.574323 0.710E-02 0.013443 0.188E-03 6771.5099
|
|
27 -263.556914 0.122E-02 0.577588 0.762E-02 0.013529 0.201E-03 7084.6517
|
|
28 -263.557058 0.118E-02 0.578944 0.747E-02 0.013541 0.194E-03 7370.6178
|
|
29 -263.557230 0.115E-02 0.579956 0.727E-02 0.013572 0.189E-03 7673.6464
|
|
30 -263.557280 0.111E-02 0.580283 0.703E-02 0.013580 0.183E-03 7944.4360
|
|
31 -263.557258 0.108E-02 0.580121 0.680E-02 0.013578 0.177E-03 7999.0791
|
|
32 -263.557131 0.105E-02 0.579142 0.666E-02 0.013560 0.172E-03 8267.4867
|
|
33 -263.557432 0.106E-02 0.581072 0.675E-02 0.013608 0.174E-03 8394.5306
|
|
34 -263.557881 0.113E-02 0.583862 0.712E-02 0.013681 0.184E-03 8683.0525
|
|
35 -263.557820 0.109E-02 0.583476 0.693E-02 0.013672 0.179E-03 8808.3072
|
|
36 -263.557845 0.106E-02 0.582997 0.675E-02 0.013692 0.175E-03 8905.1467
|
|
37 -263.557903 0.104E-02 0.582875 0.656E-02 0.013711 0.171E-03 9018.4042
|
|
38 -263.558128 0.103E-02 0.584438 0.658E-02 0.013744 0.170E-03 9083.6344
|
|
39 -263.558050 0.101E-02 0.583959 0.642E-02 0.013730 0.166E-03 9174.9989
|
|
40 -263.558040 0.985E-03 0.583909 0.626E-02 0.013728 0.162E-03 9307.6251
|
|
41 -263.558068 0.961E-03 0.584081 0.611E-02 0.013734 0.158E-03 9545.5143
|
|
42 -263.558048 0.938E-03 0.583887 0.596E-02 0.013733 0.154E-03 9779.9989
|
|
43 -263.557971 0.919E-03 0.583352 0.585E-02 0.013722 0.151E-03 10069.7077
|
|
44 -263.557845 0.907E-03 0.582521 0.578E-02 0.013702 0.149E-03 10092.9996
|
|
45 -263.557769 0.889E-03 0.582045 0.567E-02 0.013691 0.146E-03 10276.0316
|
|
46 -263.557886 0.877E-03 0.582752 0.559E-02 0.013711 0.144E-03 10281.2907
|
|
47 -263.557696 0.876E-03 0.581633 0.556E-02 0.013678 0.144E-03 10535.5600
|
|
48 -263.557646 0.859E-03 0.581260 0.545E-02 0.013671 0.142E-03 10647.9465
|
|
49 -263.557456 0.863E-03 0.579932 0.551E-02 0.013643 0.141E-03 10735.7376
|
|
50 -263.557385 0.848E-03 0.579634 0.539E-02 0.013627 0.139E-03 10910.4550
|
|
51 -263.557289 0.836E-03 0.579033 0.532E-02 0.013611 0.138E-03 11064.5105
|
|
52 -263.557592 0.875E-03 0.580793 0.551E-02 0.013664 0.145E-03 11158.0273
|
|
53 -263.557666 0.861E-03 0.581515 0.545E-02 0.013671 0.143E-03 11184.4627
|
|
54 -263.557535 0.857E-03 0.580523 0.545E-02 0.013653 0.141E-03 11318.8951
|
|
55 -263.557271 0.882E-03 0.578821 0.562E-02 0.013611 0.145E-03 11434.5281
|
|
56 -263.557243 0.866E-03 0.578533 0.553E-02 0.013609 0.143E-03 11483.1116
|
|
57 -263.557248 0.851E-03 0.578718 0.543E-02 0.013606 0.140E-03 11511.7357
|
|
58 -263.557111 0.847E-03 0.578028 0.538E-02 0.013580 0.140E-03 11700.9074
|
|
59 -263.557081 0.833E-03 0.577877 0.529E-02 0.013574 0.138E-03 11714.3774
|
|
60 -263.557011 0.822E-03 0.577541 0.521E-02 0.013560 0.136E-03 11811.1376
|
|
61 -263.556926 0.813E-03 0.577020 0.515E-02 0.013545 0.135E-03 11885.4075
|
|
62 -263.556975 0.801E-03 0.577320 0.508E-02 0.013554 0.133E-03 11956.6446
|
|
63 -263.556970 0.788E-03 0.577137 0.500E-02 0.013556 0.131E-03 12118.2656
|
|
64 -263.556956 0.776E-03 0.577097 0.492E-02 0.013552 0.129E-03 12140.0642
|
|
65 -263.556997 0.765E-03 0.577478 0.486E-02 0.013556 0.127E-03 12166.3037
|
|
66 -263.556959 0.754E-03 0.577178 0.479E-02 0.013551 0.125E-03 12192.0337
|
|
67 -263.556976 0.743E-03 0.577341 0.472E-02 0.013553 0.123E-03 12270.4349
|
|
68 -263.556794 0.754E-03 0.576118 0.480E-02 0.013525 0.125E-03 12319.0213
|
|
69 -263.556866 0.746E-03 0.576451 0.474E-02 0.013539 0.124E-03 12423.5226
|
|
70 -263.556962 0.742E-03 0.577138 0.472E-02 0.013553 0.123E-03 12441.7542
|
|
71 -263.556959 0.731E-03 0.577284 0.466E-02 0.013549 0.121E-03 12622.0924
|
|
72 -263.556836 0.732E-03 0.576585 0.465E-02 0.013527 0.121E-03 12646.5666
|
|
73 -263.556842 0.721E-03 0.576721 0.459E-02 0.013525 0.119E-03 12673.5357
|
|
74 -263.556795 0.713E-03 0.576384 0.454E-02 0.013519 0.118E-03 12867.0484
|
|
75 -263.556805 0.704E-03 0.576398 0.447E-02 0.013521 0.116E-03 12888.1925
|
|
76 -263.556817 0.694E-03 0.576436 0.441E-02 0.013524 0.115E-03 12965.0816
|
|
77 -263.556908 0.691E-03 0.577006 0.439E-02 0.013539 0.114E-03 13141.2066
|
|
78 -263.556922 0.682E-03 0.577155 0.433E-02 0.013540 0.113E-03 13239.1679
|
|
79 -263.556924 0.673E-03 0.577251 0.427E-02 0.013538 0.112E-03 13256.7579
|
|
80 -263.556916 0.665E-03 0.577174 0.422E-02 0.013537 0.110E-03 13456.4551
|
|
81 -263.556767 0.673E-03 0.576250 0.427E-02 0.013513 0.111E-03 13509.0349
|
|
82 -263.556698 0.668E-03 0.575786 0.424E-02 0.013502 0.111E-03 13596.1629
|
|
83 -263.556663 0.661E-03 0.575528 0.420E-02 0.013498 0.109E-03 13633.4535
|
|
84 -263.556739 0.658E-03 0.575940 0.417E-02 0.013512 0.109E-03 13728.2413
|
|
85 -263.556669 0.654E-03 0.575460 0.415E-02 0.013502 0.108E-03 13745.7286
|
|
86 -263.556741 0.650E-03 0.575833 0.412E-02 0.013515 0.108E-03 13844.2955
|
|
87 -263.556774 0.643E-03 0.576016 0.407E-02 0.013520 0.107E-03 13951.0279
|
|
88 -263.556775 0.637E-03 0.576035 0.404E-02 0.013521 0.105E-03 13973.7690
|
|
89 -263.556758 0.630E-03 0.575852 0.400E-02 0.013519 0.104E-03 14037.8251
|
|
90 -263.556737 0.624E-03 0.575664 0.396E-02 0.013517 0.103E-03 14074.3159
|
|
91 -263.556733 0.617E-03 0.575499 0.392E-02 0.013519 0.102E-03 14236.8686
|
|
92 -263.556682 0.612E-03 0.575173 0.389E-02 0.013511 0.101E-03 14289.8611
|
|
93 -263.556645 0.607E-03 0.574994 0.386E-02 0.013504 0.100E-03 14363.7841
|
|
94 -263.556645 0.600E-03 0.574872 0.382E-02 0.013506 0.992E-04 14377.4961
|
|
95 -263.556678 0.595E-03 0.575074 0.378E-02 0.013512 0.984E-04 14419.2653
|
|
96 -263.556646 0.589E-03 0.574752 0.375E-02 0.013510 0.974E-04 14490.4975
|
|
97 -263.556724 0.588E-03 0.575208 0.374E-02 0.013523 0.972E-04 14615.9481
|
|
98 -263.556805 0.590E-03 0.575772 0.377E-02 0.013535 0.972E-04 14638.1605
|
|
99 -263.556771 0.585E-03 0.575491 0.374E-02 0.013530 0.963E-04 14676.4107
|
|
100 -263.556830 0.582E-03 0.575941 0.373E-02 0.013538 0.956E-04 14724.2030
|
|
101 -263.556820 0.576E-03 0.575926 0.369E-02 0.013535 0.947E-04 14759.4949
|
|
103 -263.556823 0.567E-03 0.575991 0.364E-02 0.013535 0.931E-04 14878.3432
|
|
104 -263.556772 0.564E-03 0.575634 0.362E-02 0.013527 0.925E-04 15038.6124
|
|
105 -263.556690 0.565E-03 0.575072 0.363E-02 0.013515 0.925E-04 15158.3912
|
|
106 -263.556733 0.561E-03 0.575404 0.361E-02 0.013520 0.917E-04 15168.6049
|
|
107 -263.556702 0.557E-03 0.575266 0.358E-02 0.013514 0.911E-04 15191.9051
|
|
108 -263.556693 0.551E-03 0.575296 0.354E-02 0.013511 0.903E-04 15254.0262
|
|
109 -263.556625 0.551E-03 0.574903 0.353E-02 0.013499 0.902E-04 15293.0315
|
|
110 -263.556698 0.550E-03 0.575362 0.353E-02 0.013511 0.899E-04 15340.4002
|
|
111 -263.556734 0.546E-03 0.575551 0.351E-02 0.013518 0.894E-04 15386.9697
|
|
112 -263.556805 0.546E-03 0.576085 0.351E-02 0.013527 0.891E-04 15408.4179
|
|
113 -263.556857 0.543E-03 0.576451 0.350E-02 0.013535 0.886E-04 15482.7841
|
|
114 -263.556822 0.540E-03 0.576194 0.348E-02 0.013530 0.880E-04 15573.8337
|
|
115 -263.556759 0.539E-03 0.575884 0.346E-02 0.013518 0.881E-04 15617.4980
|
|
116 -263.556729 0.535E-03 0.575686 0.344E-02 0.013514 0.874E-04 15665.5428
|
|
117 -263.556659 0.535E-03 0.575205 0.344E-02 0.013503 0.873E-04 15694.5284
|
|
118 -263.556643 0.531E-03 0.575062 0.342E-02 0.013501 0.866E-04 15740.9594
|
|
119 -263.556674 0.527E-03 0.575281 0.340E-02 0.013506 0.859E-04 15741.9860
|
|
120 -263.556645 0.523E-03 0.575037 0.338E-02 0.013502 0.853E-04 15913.4827
|
|
122 -263.556492 0.526E-03 0.574148 0.338E-02 0.013476 0.859E-04 16020.8371
|
|
123 -263.556503 0.522E-03 0.574297 0.335E-02 0.013476 0.853E-04 16134.8788
|
|
124 -263.556482 0.518E-03 0.574124 0.333E-02 0.013473 0.846E-04 16259.9765
|
|
125 -263.556417 0.518E-03 0.573664 0.334E-02 0.013464 0.844E-04 16340.5276
|
|
126 -263.556487 0.519E-03 0.574058 0.333E-02 0.013477 0.848E-04 16460.9908
|
|
127 -263.556379 0.526E-03 0.573359 0.338E-02 0.013460 0.858E-04 16499.1686
|
|
128 -263.556283 0.531E-03 0.572707 0.342E-02 0.013445 0.864E-04 16572.3445
|
|
129 -263.556206 0.532E-03 0.572179 0.343E-02 0.013434 0.865E-04 16592.6004
|
|
130 -263.556220 0.528E-03 0.572290 0.341E-02 0.013436 0.858E-04 16603.5176
|
|
131 -263.556211 0.524E-03 0.572194 0.338E-02 0.013435 0.852E-04 16721.3919
|
|
133 -263.556239 0.518E-03 0.572420 0.334E-02 0.013439 0.841E-04 16771.4778
|
|
134 -263.556274 0.515E-03 0.572672 0.333E-02 0.013444 0.836E-04 16814.8052
|
|
135 -263.556218 0.514E-03 0.572237 0.333E-02 0.013436 0.833E-04 16864.2605
|
|
136 -263.556173 0.512E-03 0.571894 0.333E-02 0.013430 0.829E-04 16901.2223
|
|
137 -263.556174 0.509E-03 0.571933 0.330E-02 0.013429 0.823E-04 17035.7787
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|
|
1062 -263.556130 0.179E-03 0.571601 0.116E-02 0.013425 0.291E-04 34109.4186
|
|
1064 -263.556135 0.178E-03 0.571638 0.116E-02 0.013426 0.290E-04 34132.1513
|
|
1068 -263.556118 0.178E-03 0.571519 0.116E-02 0.013424 0.289E-04 34164.0368
|
|
1069 -263.556123 0.178E-03 0.571556 0.116E-02 0.013424 0.289E-04 34175.4318
|
|
1070 -263.556129 0.178E-03 0.571580 0.115E-02 0.013426 0.289E-04 34193.0186
|
|
1071 -263.556131 0.178E-03 0.571590 0.115E-02 0.013426 0.289E-04 34199.0187
|
|
1072 -263.556124 0.178E-03 0.571538 0.115E-02 0.013425 0.289E-04 34218.0423
|
|
1073 -263.556119 0.178E-03 0.571502 0.115E-02 0.013424 0.289E-04 34234.0395
|
|
1074 -263.556126 0.178E-03 0.571553 0.115E-02 0.013425 0.289E-04 34249.8437
|
|
1075 -263.556139 0.178E-03 0.571635 0.115E-02 0.013428 0.289E-04 34270.0681
|
|
1077 -263.556162 0.179E-03 0.571778 0.116E-02 0.013431 0.291E-04 34288.3562
|
|
1078 -263.556158 0.179E-03 0.571754 0.116E-02 0.013430 0.291E-04 34303.8359
|
|
1080 -263.556155 0.179E-03 0.571744 0.116E-02 0.013430 0.290E-04 34335.5693
|
|
1082 -263.556152 0.179E-03 0.571716 0.116E-02 0.013429 0.290E-04 34349.1055
|
|
1085 -263.556150 0.178E-03 0.571706 0.116E-02 0.013429 0.289E-04 34368.8280
|
|
1086 -263.556148 0.178E-03 0.571688 0.116E-02 0.013429 0.289E-04 34373.8864
|
|
1089 -263.556145 0.178E-03 0.571660 0.115E-02 0.013429 0.288E-04 34404.7718
|
|
1091 -263.556151 0.178E-03 0.571690 0.115E-02 0.013430 0.289E-04 34430.6623
|
|
1092 -263.556145 0.178E-03 0.571655 0.115E-02 0.013429 0.289E-04 34439.5857
|
|
1094 -263.556144 0.177E-03 0.571655 0.115E-02 0.013428 0.288E-04 34455.2804
|
|
1096 -263.556155 0.177E-03 0.571725 0.115E-02 0.013430 0.288E-04 34474.8835
|
|
1099 -263.556146 0.177E-03 0.571685 0.115E-02 0.013428 0.287E-04 34505.0483
|
|
1102 -263.556138 0.177E-03 0.571627 0.114E-02 0.013427 0.287E-04 34520.4195
|
|
1103 -263.556138 0.176E-03 0.571620 0.114E-02 0.013427 0.287E-04 34535.1494
|
|
1104 -263.556138 0.176E-03 0.571620 0.114E-02 0.013427 0.286E-04 34540.3118
|
|
1105 -263.556134 0.176E-03 0.571590 0.114E-02 0.013427 0.286E-04 34541.7715
|
|
1106 -263.556131 0.176E-03 0.571573 0.114E-02 0.013426 0.286E-04 34565.7436
|
|
1107 -263.556134 0.176E-03 0.571595 0.114E-02 0.013427 0.286E-04 34575.1095
|
|
1109 -263.556140 0.176E-03 0.571632 0.114E-02 0.013428 0.285E-04 34592.0926
|
|
1110 -263.556147 0.176E-03 0.571668 0.114E-02 0.013429 0.285E-04 34602.9614
|
|
1112 -263.556147 0.176E-03 0.571670 0.114E-02 0.013429 0.285E-04 34611.8201
|
|
1113 -263.556144 0.175E-03 0.571651 0.114E-02 0.013429 0.285E-04 34635.9960
|
|
1117 -263.556131 0.175E-03 0.571565 0.113E-02 0.013427 0.285E-04 34646.0590
|
|
1118 -263.556125 0.175E-03 0.571518 0.113E-02 0.013426 0.284E-04 34677.7608
|
|
1119 -263.556132 0.175E-03 0.571577 0.114E-02 0.013427 0.284E-04 34690.0541
|
|
1121 -263.556119 0.175E-03 0.571509 0.113E-02 0.013424 0.284E-04 34702.1190
|
|
1122 -263.556124 0.175E-03 0.571543 0.113E-02 0.013425 0.284E-04 34713.3523
|
|
1123 -263.556124 0.175E-03 0.571541 0.113E-02 0.013425 0.284E-04 34737.2499
|
|
1126 -263.556119 0.174E-03 0.571513 0.113E-02 0.013424 0.283E-04 34760.0569
|
|
1127 -263.556127 0.174E-03 0.571565 0.113E-02 0.013426 0.283E-04 34783.5777
|
|
1128 -263.556133 0.174E-03 0.571593 0.113E-02 0.013427 0.283E-04 34796.2836
|
|
1129 -263.556135 0.174E-03 0.571613 0.113E-02 0.013427 0.283E-04 34799.8218
|
|
1130 -263.556132 0.174E-03 0.571584 0.113E-02 0.013426 0.283E-04 34808.6757
|
|
1131 -263.556125 0.174E-03 0.571539 0.113E-02 0.013425 0.283E-04 34816.5377
|
|
1137 -263.556143 0.174E-03 0.571658 0.112E-02 0.013428 0.282E-04 34845.0367
|
|
1138 -263.556137 0.173E-03 0.571629 0.112E-02 0.013427 0.282E-04 34861.9161
|
|
1141 -263.556144 0.173E-03 0.571670 0.112E-02 0.013428 0.282E-04 34891.8554
|
|
1144 -263.556138 0.173E-03 0.571636 0.112E-02 0.013427 0.281E-04 34909.8839
|
|
1145 -263.556134 0.173E-03 0.571606 0.112E-02 0.013426 0.281E-04 34925.8485
|
|
1147 -263.556128 0.173E-03 0.571567 0.112E-02 0.013426 0.281E-04 34944.1158
|
|
1149 -263.556131 0.173E-03 0.571598 0.112E-02 0.013426 0.280E-04 34967.5307
|
|
1150 -263.556129 0.172E-03 0.571597 0.112E-02 0.013425 0.280E-04 34972.2599
|
|
1151 -263.556129 0.172E-03 0.571597 0.112E-02 0.013425 0.280E-04 34986.4003
|
|
1155 -263.556151 0.172E-03 0.571719 0.111E-02 0.013429 0.280E-04 35040.8094
|
|
1157 -263.556150 0.172E-03 0.571714 0.111E-02 0.013429 0.280E-04 35042.3788
|
|
1159 -263.556146 0.172E-03 0.571682 0.111E-02 0.013429 0.279E-04 35060.2934
|
|
1160 -263.556153 0.172E-03 0.571722 0.111E-02 0.013430 0.279E-04 35145.9746
|
|
1167 -263.556154 0.171E-03 0.571735 0.111E-02 0.013430 0.278E-04 35147.1267
|
|
1175 -263.556167 0.170E-03 0.571799 0.110E-02 0.013432 0.277E-04 35153.2349
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.343243946137364E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37010.447572 s ] [ CPU TIME: 4616447.015067 s ] <<<<< ..
|
|
|
|
* Number of generators 41942963
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37012.336897 s ] [ CPU TIME: 4616448.902967 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942963
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9041607528885822
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.47019502
|
|
# PT2 -0.08597201 0.00017030
|
|
# rPT2 -0.08483250 0.00016804
|
|
#
|
|
# E+PT2 -263.55616703 0.00017030
|
|
# E+rPT2 -263.55502752 0.00016804
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.988581024467872E-003
|
|
E = -263.470195018259
|
|
Variance = 0.571799019275918 +/- 1.102379626861169E-003
|
|
PT norm = 0.115898401461684 +/- 1.195354946014322E-004
|
|
PT2 = -8.597200719634412E-002 +/- 1.702971663252467E-004
|
|
rPT2 = -8.483249977870962E-002 +/- 1.680399794738734E-004
|
|
E+PT2 = -263.556167025455 +/- 1.702971663252467E-004
|
|
E+rPT2 = -263.555027518037 +/- 1.680399794738734E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.977898 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37030.238642 s ] [ CPU TIME: 4618365.023461 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 = 208.270293273480
|
|
Ven = -1030.59981774386
|
|
Vee = 295.593923812125
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.265405639995
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.974152 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37115.832047 s ] [ CPU TIME: 4629320.529064 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37115.848528 s ] [ CPU TIME: 4629322.615099 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37115.896357 s ] [ CPU TIME: 4629328.668562 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37116.192536 s ] [ CPU TIME: 4629366.292847 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 2380508
|
|
* Number of unique beta determinants 2380588
|
|
|
|
.. >>>>> [ RES MEM : 45.793507 GB ] [ VIRT MEM : 64.052692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38892.231777 s ] [ CPU TIME: 4803970.253305 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) 129.9956929273903
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4701950183 0.006989 0.224E-02
|
|
1 -263.4828302983 0.006762 0.625E-04
|
|
2 -263.4829977173 0.006713 0.764E-05
|
|
3 -263.4830191347 0.006732 0.154E-05
|
|
4 -263.4830240467 0.006743 0.363E-06
|
|
5 -263.4830251873 0.006736 0.741E-07
|
|
6 -263.4830254299 0.006732 0.194E-07
|
|
7 -263.4830254922 0.006732 0.543E-08
|
|
8 -263.4830255087 0.006731 0.142E-08
|
|
9 -263.4830255131 0.006731 0.350E-09
|
|
10 -263.4830255142 0.006730 0.897E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 132.916573 GB ] [ VIRT MEM : 176.348930 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54145.224493 s ] [ CPU TIME: 6314553.332010 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 44.791519 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54153.565993 s ] [ CPU TIME: 6314561.632397 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4830255141759
|
|
* S^2 of state 1 0.6730338178857431E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 44.784348 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54837.004904 s ] [ CPU TIME: 6318579.067787 s ] <<<<< ..
|
|
|
|
* Number of generators 83885934
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 41.876774 GB ] [ VIRT MEM : 55.520813 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54866.624909 s ] [ CPU TIME: 6319407.447339 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885934
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.4830255141759
|
|
|
|
.. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54915.581604 s ] [ CPU TIME: 6323886.729810 s ] <<<<< ..
|
|
|
|
* Number of generators 83885934
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54917.570227 s ] [ CPU TIME: 6323888.718040 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885934
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 85676952
|
|
* Number of fragmented tasks 35431
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 67.16107030279935
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.555890 0.568E-02 0.494719 0.309E-01 0.011183 0.104E-02 3293.4360
|
|
4 -263.559212 0.527E-02 0.516111 0.313E-01 0.011719 0.910E-03 4075.4586
|
|
5 -263.561350 0.459E-02 0.531273 0.287E-01 0.012024 0.761E-03 4877.1415
|
|
6 -263.559349 0.425E-02 0.518428 0.267E-01 0.011702 0.701E-03 5610.0170
|
|
7 -263.559429 0.356E-02 0.518500 0.224E-01 0.011725 0.587E-03 6353.2071
|
|
8 -263.558614 0.318E-02 0.512941 0.201E-01 0.011608 0.520E-03 7125.3623
|
|
9 -263.560149 0.321E-02 0.525389 0.218E-01 0.011805 0.499E-03 7895.8090
|
|
10 -263.559734 0.289E-02 0.523267 0.196E-01 0.011727 0.452E-03 8059.6654
|
|
11 -263.559787 0.261E-02 0.523615 0.177E-01 0.011733 0.407E-03 8281.3100
|
|
12 -263.558819 0.257E-02 0.517821 0.171E-01 0.011567 0.408E-03 8876.9342
|
|
13 -263.558355 0.241E-02 0.515112 0.160E-01 0.011486 0.384E-03 9310.3509
|
|
14 -263.558018 0.225E-02 0.512648 0.150E-01 0.011437 0.358E-03 9929.8096
|
|
15 -263.558638 0.219E-02 0.517410 0.148E-01 0.011517 0.343E-03 10560.2537
|
|
17 -263.558426 0.193E-02 0.516531 0.130E-01 0.011471 0.302E-03 10847.2610
|
|
18 -263.558202 0.183E-02 0.513982 0.125E-01 0.011461 0.285E-03 11439.4970
|
|
19 -263.557778 0.178E-02 0.511676 0.120E-01 0.011384 0.280E-03 12123.1181
|
|
20 -263.557571 0.170E-02 0.510407 0.115E-01 0.011351 0.268E-03 12751.6166
|
|
21 -263.557695 0.162E-02 0.510875 0.109E-01 0.011379 0.256E-03 12822.6776
|
|
22 -263.557466 0.156E-02 0.509229 0.105E-01 0.011346 0.246E-03 13241.8801
|
|
23 -263.557228 0.151E-02 0.508045 0.101E-01 0.011302 0.239E-03 13549.2670
|
|
24 -263.557177 0.145E-02 0.507430 0.971E-02 0.011298 0.229E-03 13946.9046
|
|
25 -263.557826 0.153E-02 0.511046 0.100E-01 0.011412 0.248E-03 14253.9335
|
|
26 -263.557818 0.147E-02 0.511097 0.960E-02 0.011407 0.238E-03 14286.7898
|
|
27 -263.558240 0.148E-02 0.514119 0.973E-02 0.011467 0.237E-03 14901.6458
|
|
28 -263.558452 0.144E-02 0.515551 0.948E-02 0.011499 0.230E-03 15494.1745
|
|
29 -263.558641 0.140E-02 0.516605 0.921E-02 0.011533 0.225E-03 16063.8744
|
|
30 -263.558596 0.136E-02 0.516605 0.889E-02 0.011519 0.218E-03 16639.0198
|
|
31 -263.558547 0.131E-02 0.516406 0.859E-02 0.011509 0.211E-03 16785.9478
|
|
32 -263.558275 0.130E-02 0.514731 0.849E-02 0.011462 0.209E-03 17335.2869
|
|
33 -263.558396 0.126E-02 0.515383 0.825E-02 0.011483 0.204E-03 17594.0557
|
|
34 -263.558545 0.124E-02 0.516731 0.812E-02 0.011499 0.198E-03 18220.7060
|
|
35 -263.558473 0.120E-02 0.516722 0.788E-02 0.011478 0.194E-03 18386.6911
|
|
36 -263.558334 0.118E-02 0.515938 0.770E-02 0.011452 0.190E-03 18689.6916
|
|
37 -263.558391 0.115E-02 0.516461 0.751E-02 0.011458 0.185E-03 18853.4473
|
|
38 -263.558283 0.112E-02 0.515553 0.736E-02 0.011444 0.181E-03 19019.2965
|
|
39 -263.558307 0.109E-02 0.515452 0.717E-02 0.011455 0.176E-03 19201.0892
|
|
40 -263.558376 0.107E-02 0.515851 0.700E-02 0.011466 0.172E-03 19349.4971
|
|
41 -263.558209 0.105E-02 0.514844 0.690E-02 0.011438 0.170E-03 19843.8327
|
|
42 -263.558164 0.103E-02 0.514462 0.675E-02 0.011432 0.166E-03 20321.0603
|
|
43 -263.558073 0.101E-02 0.513754 0.662E-02 0.011421 0.162E-03 20842.5676
|
|
44 -263.558106 0.985E-03 0.513868 0.647E-02 0.011428 0.159E-03 20895.6790
|
|
45 -263.557871 0.991E-03 0.512239 0.654E-02 0.011393 0.159E-03 21128.4415
|
|
46 -263.557755 0.977E-03 0.511976 0.640E-02 0.011365 0.158E-03 21198.9074
|
|
47 -263.557588 0.970E-03 0.510945 0.634E-02 0.011338 0.157E-03 21687.0001
|
|
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