2636 lines
195 KiB
Plaintext
2636 lines
195 KiB
Plaintext
Master : irene5351
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Slaves : irene5353,irene5360,irene5367,irene5357,irene5355,irene5358,irene5354,irene5356,irene5359
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform tetrazine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 27/05/2021 23:37:13
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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 : tetrazine
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Task server running : tcp://10.131.9.130:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.030387 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075365 s ] [ CPU TIME: 3.918147 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111395 s ] [ CPU TIME: 8.494753 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 : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120494 s ] [ CPU TIME: 9.653244 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200580 s ] [ CPU TIME: 19.824365 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215575 s ] [ CPU TIME: 21.722614 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216359 s ] [ CPU TIME: 21.821101 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217070 s ] [ CPU TIME: 21.913361 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221351 s ] [ CPU TIME: 22.412691 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225700 s ] [ CPU TIME: 22.945697 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230935 s ] [ CPU TIME: 23.561884 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.235224 s ] [ CPU TIME: 24.107522 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.298557 s ] [ CPU TIME: 32.141959 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.385421 s ] [ CPU TIME: 38.500230 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.388120 s ] [ CPU TIME: 38.849521 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.392977 s ] [ CPU TIME: 39.467233 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.396490 s ] [ CPU TIME: 39.914204 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.399502 s ] [ CPU TIME: 40.297140 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 73.1072196960449 MB
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Number of AO integrals : 6529765
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cpu time : 287.732627000000 s
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wall time : 2.56988501548767 s ( x 111.963229975641 )
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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 : 0.122314 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.816904 s ] [ CPU TIME: 307.599544 s ] <<<<< ..
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Read mo_coef
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Buffers : 29.37022 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.909475 s ] [ CPU TIME: 317.341142 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.934558 s ] [ CPU TIME: 320.531550 s ] <<<<< ..
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12.00000 % in 2.25697898864746 s 64.4484672546387 MB
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Molecular integrals provided:
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Size of MO map 95.3821144104004 MB
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Number of MO integrals: 5163831
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cpu time : 289.127293000000 s
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wall time : 3.07832002639771 s ( x 93.9237280466713 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.901232 s ] [ CPU TIME: 603.338570 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.969068 s ] [ CPU TIME: 611.954139 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 10485760
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.994651 s ] [ CPU TIME: 615.204087 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.995393 s ] [ CPU TIME: 615.296670 s ] <<<<< ..
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* Dimension of the psi arrays 10485760
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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 : 1.177608 GB ] [ VIRT MEM : 10.124676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 44.213433 s ] [ CPU TIME: 1004.163852 s ] <<<<< ..
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.751444 s ] [ CPU TIME: 1106.623750 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.752288 s ] [ CPU TIME: 1106.674059 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.753172 s ] [ CPU TIME: 1106.725363 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 495435
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* Number of unique beta determinants 495340
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.910666 s ] [ CPU TIME: 1499.475493 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.911534 s ] [ CPU TIME: 1499.589713 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.924382 s ] [ CPU TIME: 1501.221348 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.040751 s ] [ CPU TIME: 1515.868461 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.073555 s ] [ CPU TIME: 1520.067658 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.082249 s ] [ CPU TIME: 1521.172471 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.653851 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.118277 s ] [ CPU TIME: 1525.782957 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 : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.581418 s ] [ CPU TIME: 5951.420362 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.581693 s ] [ CPU TIME: 5951.462188 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576743830178
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.584319 s ] [ CPU TIME: 5951.795444 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 4.773682 GB ] [ VIRT MEM : 16.700058 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.968225 s ] [ CPU TIME: 5995.991486 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.773823 GB ] [ VIRT MEM : 16.700191 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.066255 s ] [ CPU TIME: 6000.157110 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.916848 s ] [ CPU TIME: 6100.013787 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.917556 s ] [ CPU TIME: 6100.107313 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.918298 s ] [ CPU TIME: 6100.203113 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.919043 s ] [ CPU TIME: 6100.297123 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.919877 s ] [ CPU TIME: 6100.403263 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.921484 s ] [ CPU TIME: 6100.606964 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.922222 s ] [ CPU TIME: 6100.702997 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.922984 s ] [ CPU TIME: 6100.798686 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.049839 GB ] [ VIRT MEM : 16.925720 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.955798 s ] [ CPU TIME: 6103.364460 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.157345 GB ] [ VIRT MEM : 16.639553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.097423 s ] [ CPU TIME: 6121.480778 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.188724 s ] [ CPU TIME: 6133.168048 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.189480 s ] [ CPU TIME: 6133.265538 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.190221 s ] [ CPU TIME: 6133.360891 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.195491 s ] [ CPU TIME: 6134.028918 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.195746 s ] [ CPU TIME: 6134.063563 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 10485760
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* Number of threads for diagonalization 128
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* Memory(Gb) 17.28814919292927
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -295.4556825528 0.007496 0.853E-10
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1 -295.4556825531 0.007495 0.279E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 12.220276 GB ] [ VIRT MEM : 31.581776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 175.261472 s ] [ CPU TIME: 14291.639280 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.423344 GB ] [ VIRT MEM : 17.402069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 175.616701 s ] [ CPU TIME: 14300.117142 s ] <<<<< ..
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* Energy of state 1 -295.4556825530515
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* S^2 of state 1 0.7495345437316150E-02
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* Saved determinants 10485760
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 5.023163 GB ] [ VIRT MEM : 16.972408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 237.332090 s ] [ CPU TIME: 14807.551747 s ] <<<<< ..
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* Number of generators 10485751
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 5.452942 GB ] [ VIRT MEM : 17.445076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 237.744159 s ] [ CPU TIME: 14822.171816 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 237.836485 s ] [ CPU TIME: 14833.965182 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 237.840741 s ] [ CPU TIME: 14834.509903 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.100945 GB ] [ VIRT MEM : 16.154404 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 240.657968 s ] [ CPU TIME: 15014.652954 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485751
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.524452 GB ] [ VIRT MEM : 17.638805 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 241.264158 s ] [ CPU TIME: 15047.859394 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.4556825530515
|
|
|
|
.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 244.791432 s ] [ CPU TIME: 15466.909442 s ] <<<<< ..
|
|
|
|
* Number of generators 10485751
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 245.000840 s ] [ CPU TIME: 15467.118719 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485751
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 11405509
|
|
* Number of fragmented tasks 17290
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 46.03387547943741
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.313171 GB ] [ VIRT MEM : 44.999676 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 271.244205 s ] [ CPU TIME: 16027.257454 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 36.601444 GB ] [ VIRT MEM : 52.692875 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 274.292514 s ] [ CPU TIME: 16389.687478 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 36.795132 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 274.359032 s ] [ CPU TIME: 16397.958242 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 36.802181 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 274.361558 s ] [ CPU TIME: 16398.282197 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 36.806210 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 274.362957 s ] [ CPU TIME: 16398.461771 s ] <<<<< ..
|
|
|
|
3 -295.550588 0.312E-02 0.661932 0.186E-01 0.014115 0.504E-03 915.2575
|
|
4 -295.549247 0.255E-02 0.652664 0.161E-01 0.013908 0.406E-03 1116.5014
|
|
5 -295.547842 0.245E-02 0.643400 0.157E-01 0.013700 0.378E-03 1272.3746
|
|
6 -295.547359 0.203E-02 0.641182 0.129E-01 0.013607 0.320E-03 1460.6454
|
|
7 -295.549699 0.298E-02 0.655144 0.181E-01 0.013999 0.490E-03 1605.1255
|
|
8 -295.550329 0.265E-02 0.657600 0.158E-01 0.014146 0.448E-03 1785.3395
|
|
9 -295.550551 0.233E-02 0.658010 0.139E-01 0.014210 0.399E-03 1965.3996
|
|
10 -295.550946 0.212E-02 0.659046 0.124E-01 0.014309 0.370E-03 1999.8881
|
|
11 -295.550877 0.191E-02 0.657651 0.113E-01 0.014323 0.334E-03 2038.5611
|
|
12 -295.550956 0.174E-02 0.658329 0.103E-01 0.014328 0.304E-03 2168.5604
|
|
13 -295.550018 0.187E-02 0.650938 0.121E-01 0.014209 0.305E-03 2219.5698
|
|
14 -295.549786 0.174E-02 0.649228 0.113E-01 0.014170 0.284E-03 2346.4755
|
|
15 -295.550192 0.167E-02 0.652493 0.110E-01 0.014220 0.269E-03 2438.2561
|
|
16 -295.550885 0.171E-02 0.657329 0.114E-01 0.014327 0.274E-03 2453.8015
|
|
17 -295.551118 0.162E-02 0.657837 0.107E-01 0.014390 0.265E-03 2487.0606
|
|
18 -295.551434 0.156E-02 0.659749 0.103E-01 0.014441 0.254E-03 2584.4622
|
|
19 -295.551195 0.150E-02 0.658670 0.979E-02 0.014391 0.246E-03 2714.4028
|
|
20 -295.551150 0.142E-02 0.658798 0.928E-02 0.014374 0.234E-03 2850.1150
|
|
21 -295.551492 0.139E-02 0.660471 0.898E-02 0.014438 0.232E-03 2867.7400
|
|
22 -295.551455 0.133E-02 0.659959 0.857E-02 0.014435 0.221E-03 2912.6798
|
|
23 -295.552084 0.142E-02 0.664048 0.917E-02 0.014533 0.233E-03 2940.5491
|
|
24 -295.552158 0.136E-02 0.664399 0.879E-02 0.014550 0.224E-03 2997.5487
|
|
25 -295.551856 0.134E-02 0.661904 0.880E-02 0.014513 0.218E-03 3032.2360
|
|
26 -295.552108 0.131E-02 0.663543 0.861E-02 0.014552 0.213E-03 3056.3421
|
|
27 -295.552030 0.126E-02 0.663586 0.828E-02 0.014530 0.205E-03 3180.5318
|
|
28 -295.551616 0.129E-02 0.660726 0.848E-02 0.014468 0.208E-03 3288.5627
|
|
29 -295.551535 0.124E-02 0.659723 0.824E-02 0.014466 0.200E-03 3383.9105
|
|
30 -295.551231 0.124E-02 0.658014 0.814E-02 0.014410 0.201E-03 3496.6140
|
|
31 -295.551288 0.120E-02 0.658093 0.787E-02 0.014426 0.195E-03 3525.5666
|
|
32 -295.551024 0.119E-02 0.656796 0.773E-02 0.014375 0.195E-03 3642.3442
|
|
33 -295.550909 0.116E-02 0.656425 0.749E-02 0.014349 0.191E-03 3685.7929
|
|
34 -295.550869 0.112E-02 0.656354 0.727E-02 0.014339 0.186E-03 3785.2928
|
|
35 -295.550640 0.111E-02 0.654957 0.720E-02 0.014300 0.184E-03 3838.5608
|
|
36 -295.550819 0.110E-02 0.655801 0.704E-02 0.014335 0.183E-03 3879.0622
|
|
37 -295.550773 0.107E-02 0.655487 0.685E-02 0.014328 0.177E-03 3897.0454
|
|
38 -295.550685 0.104E-02 0.655163 0.668E-02 0.014308 0.174E-03 3919.8802
|
|
39 -295.550757 0.102E-02 0.655225 0.650E-02 0.014328 0.170E-03 3969.7202
|
|
40 -295.550869 0.998E-03 0.655959 0.638E-02 0.014345 0.167E-03 4008.7279
|
|
41 -295.550729 0.983E-03 0.655069 0.628E-02 0.014322 0.164E-03 4094.2894
|
|
42 -295.550681 0.961E-03 0.654993 0.613E-02 0.014309 0.161E-03 4171.2373
|
|
43 -295.550693 0.938E-03 0.654782 0.599E-02 0.014318 0.157E-03 4265.0493
|
|
44 -295.550854 0.931E-03 0.655586 0.591E-02 0.014349 0.157E-03 4288.0075
|
|
45 -295.550877 0.910E-03 0.655953 0.578E-02 0.014348 0.153E-03 4324.0580
|
|
46 -295.550861 0.890E-03 0.655858 0.566E-02 0.014346 0.150E-03 4337.5015
|
|
47 -295.551210 0.939E-03 0.658011 0.594E-02 0.014403 0.157E-03 4431.8565
|
|
48 -295.551002 0.943E-03 0.656868 0.595E-02 0.014365 0.158E-03 4445.3850
|
|
49 -295.550912 0.928E-03 0.656346 0.585E-02 0.014350 0.156E-03 4472.9069
|
|
50 -295.550912 0.909E-03 0.656483 0.573E-02 0.014347 0.153E-03 4521.3966
|
|
51 -295.550829 0.895E-03 0.655976 0.564E-02 0.014332 0.150E-03 4564.4002
|
|
52 -295.550900 0.880E-03 0.656309 0.554E-02 0.014348 0.148E-03 4608.7872
|
|
53 -295.550926 0.864E-03 0.656626 0.545E-02 0.014349 0.145E-03 4630.0210
|
|
54 -295.550860 0.850E-03 0.656132 0.537E-02 0.014340 0.143E-03 4674.0742
|
|
55 -295.550772 0.839E-03 0.655500 0.531E-02 0.014327 0.141E-03 4713.8626
|
|
56 -295.550706 0.827E-03 0.655027 0.524E-02 0.014317 0.138E-03 4727.4157
|
|
57 -295.550750 0.813E-03 0.655507 0.517E-02 0.014321 0.136E-03 4742.8108
|
|
58 -295.550658 0.804E-03 0.654899 0.511E-02 0.014307 0.134E-03 4783.8898
|
|
59 -295.550565 0.796E-03 0.654126 0.508E-02 0.014295 0.133E-03 4793.1006
|
|
60 -295.550537 0.783E-03 0.653883 0.500E-02 0.014292 0.130E-03 4817.5013
|
|
61 -295.550687 0.785E-03 0.654920 0.503E-02 0.014314 0.130E-03 4855.5215
|
|
62 -295.550728 0.771E-03 0.655261 0.494E-02 0.014320 0.128E-03 4873.7237
|
|
63 -295.550668 0.761E-03 0.654983 0.487E-02 0.014308 0.126E-03 4926.0294
|
|
64 -295.550565 0.756E-03 0.654175 0.486E-02 0.014295 0.125E-03 4927.1571
|
|
65 -295.550508 0.746E-03 0.653773 0.480E-02 0.014286 0.123E-03 4953.2224
|
|
66 -295.550506 0.735E-03 0.653765 0.473E-02 0.014285 0.121E-03 4958.7596
|
|
67 -295.550464 0.725E-03 0.653465 0.467E-02 0.014279 0.120E-03 4980.2449
|
|
68 -295.550483 0.712E-03 0.653604 0.459E-02 0.014282 0.117E-03 5005.4259
|
|
69 -295.550407 0.706E-03 0.653212 0.454E-02 0.014269 0.117E-03 5047.0020
|
|
70 -295.550384 0.696E-03 0.653074 0.448E-02 0.014265 0.115E-03 5048.6567
|
|
71 -295.550331 0.688E-03 0.652768 0.443E-02 0.014255 0.114E-03 5086.4739
|
|
72 -295.550234 0.685E-03 0.652087 0.442E-02 0.014242 0.113E-03 5093.3389
|
|
73 -295.550305 0.680E-03 0.652475 0.438E-02 0.014254 0.112E-03 5117.4864
|
|
74 -295.550250 0.673E-03 0.652111 0.433E-02 0.014245 0.111E-03 5161.6834
|
|
75 -295.550217 0.663E-03 0.651954 0.427E-02 0.014239 0.109E-03 5181.7322
|
|
76 -295.550231 0.655E-03 0.652062 0.422E-02 0.014241 0.108E-03 5200.6585
|
|
77 -295.550245 0.646E-03 0.652453 0.418E-02 0.014237 0.107E-03 5247.9728
|
|
78 -295.550434 0.665E-03 0.653572 0.427E-02 0.014269 0.110E-03 5273.6158
|
|
79 -295.550445 0.657E-03 0.653625 0.422E-02 0.014271 0.109E-03 5287.5053
|
|
80 -295.550433 0.649E-03 0.653539 0.417E-02 0.014269 0.107E-03 5325.4880
|
|
81 -295.550528 0.648E-03 0.654240 0.418E-02 0.014282 0.107E-03 5346.6709
|
|
82 -295.550481 0.642E-03 0.654016 0.413E-02 0.014272 0.106E-03 5375.3345
|
|
83 -295.550375 0.646E-03 0.653355 0.416E-02 0.014255 0.106E-03 5391.9138
|
|
84 -295.550306 0.641E-03 0.652928 0.413E-02 0.014243 0.106E-03 5421.8350
|
|
85 -295.550229 0.639E-03 0.652451 0.411E-02 0.014230 0.105E-03 5431.4747
|
|
86 -295.550288 0.634E-03 0.652830 0.408E-02 0.014239 0.104E-03 5457.6082
|
|
87 -295.550488 0.658E-03 0.654081 0.422E-02 0.014272 0.108E-03 5479.6203
|
|
89 -295.550530 0.661E-03 0.654474 0.421E-02 0.014277 0.110E-03 5506.2106
|
|
90 -295.550533 0.654E-03 0.654554 0.416E-02 0.014277 0.109E-03 5517.0501
|
|
91 -295.550567 0.648E-03 0.654855 0.413E-02 0.014280 0.108E-03 5545.5305
|
|
92 -295.550632 0.644E-03 0.655489 0.413E-02 0.014286 0.107E-03 5554.9333
|
|
93 -295.550547 0.643E-03 0.654976 0.412E-02 0.014271 0.106E-03 5577.2812
|
|
95 -295.550523 0.632E-03 0.654591 0.406E-02 0.014273 0.104E-03 5596.5245
|
|
96 -295.550559 0.627E-03 0.654679 0.402E-02 0.014282 0.104E-03 5617.6278
|
|
97 -295.550547 0.620E-03 0.654584 0.398E-02 0.014281 0.103E-03 5646.3770
|
|
98 -295.550571 0.615E-03 0.654772 0.394E-02 0.014284 0.102E-03 5652.8192
|
|
100 -295.550453 0.611E-03 0.654151 0.391E-02 0.014262 0.101E-03 5680.4404
|
|
103 -295.550476 0.600E-03 0.654329 0.383E-02 0.014265 0.994E-04 5701.8740
|
|
104 -295.550417 0.597E-03 0.653903 0.382E-02 0.014256 0.988E-04 5738.6577
|
|
105 -295.550451 0.592E-03 0.654057 0.379E-02 0.014262 0.981E-04 5764.9557
|
|
106 -295.550463 0.587E-03 0.654145 0.375E-02 0.014264 0.972E-04 5769.7244
|
|
107 -295.550491 0.582E-03 0.654339 0.372E-02 0.014268 0.963E-04 5776.5004
|
|
109 -295.550447 0.572E-03 0.654005 0.366E-02 0.014262 0.947E-04 5796.7981
|
|
110 -295.550359 0.574E-03 0.653435 0.367E-02 0.014248 0.949E-04 5813.8495
|
|
111 -295.550315 0.570E-03 0.653129 0.365E-02 0.014241 0.942E-04 5834.6711
|
|
112 -295.550303 0.566E-03 0.653194 0.362E-02 0.014236 0.936E-04 5845.1073
|
|
113 -295.550290 0.561E-03 0.653130 0.359E-02 0.014233 0.928E-04 5865.9411
|
|
114 -295.550278 0.556E-03 0.652983 0.356E-02 0.014233 0.919E-04 5895.3664
|
|
115 -295.550273 0.551E-03 0.652880 0.353E-02 0.014234 0.911E-04 5905.9534
|
|
117 -295.550343 0.544E-03 0.653332 0.349E-02 0.014246 0.900E-04 5914.5987
|
|
118 -295.550372 0.540E-03 0.653469 0.346E-02 0.014252 0.895E-04 5930.7402
|
|
119 -295.550430 0.539E-03 0.653904 0.346E-02 0.014259 0.890E-04 5938.7864
|
|
120 -295.550405 0.535E-03 0.653818 0.343E-02 0.014254 0.885E-04 5963.2585
|
|
121 -295.550453 0.533E-03 0.654120 0.342E-02 0.014261 0.880E-04 5967.5982
|
|
122 -295.550396 0.531E-03 0.653819 0.340E-02 0.014251 0.879E-04 5987.5348
|
|
123 -295.550375 0.527E-03 0.653645 0.338E-02 0.014248 0.873E-04 6016.5634
|
|
124 -295.550375 0.525E-03 0.653633 0.337E-02 0.014249 0.866E-04 6040.1825
|
|
125 -295.550360 0.521E-03 0.653542 0.334E-02 0.014246 0.860E-04 6064.4091
|
|
126 -295.550303 0.520E-03 0.653179 0.334E-02 0.014237 0.857E-04 6088.6654
|
|
128 -295.550243 0.514E-03 0.652985 0.329E-02 0.014223 0.852E-04 6119.4102
|
|
129 -295.550214 0.511E-03 0.652785 0.327E-02 0.014219 0.847E-04 6129.9261
|
|
131 -295.550138 0.507E-03 0.652279 0.325E-02 0.014207 0.838E-04 6152.0714
|
|
132 -295.550170 0.504E-03 0.652471 0.323E-02 0.014213 0.834E-04 6158.4595
|
|
134 -295.550112 0.495E-03 0.652046 0.316E-02 0.014205 0.822E-04 6180.4123
|
|
135 -295.550095 0.492E-03 0.651957 0.314E-02 0.014202 0.816E-04 6192.3109
|
|
136 -295.550133 0.489E-03 0.652236 0.313E-02 0.014207 0.812E-04 6207.3832
|
|
137 -295.550099 0.487E-03 0.652067 0.311E-02 0.014201 0.808E-04 6232.2942
|
|
138 -295.550116 0.484E-03 0.652174 0.309E-02 0.014204 0.803E-04 6255.7663
|
|
139 -295.550084 0.481E-03 0.652042 0.307E-02 0.014197 0.800E-04 6261.8787
|
|
141 -295.550113 0.475E-03 0.652089 0.303E-02 0.014204 0.791E-04 6289.0158
|
|
142 -295.550100 0.472E-03 0.651980 0.301E-02 0.014203 0.785E-04 6303.8728
|
|
143 -295.550061 0.469E-03 0.651696 0.299E-02 0.014197 0.779E-04 6326.6991
|
|
144 -295.550089 0.466E-03 0.651968 0.298E-02 0.014199 0.773E-04 6341.9100
|
|
145 -295.550084 0.463E-03 0.651921 0.296E-02 0.014199 0.768E-04 6346.7669
|
|
146 -295.550115 0.461E-03 0.652182 0.295E-02 0.014202 0.763E-04 6356.0880
|
|
147 -295.550097 0.458E-03 0.652109 0.293E-02 0.014199 0.759E-04 6388.6205
|
|
148 -295.550130 0.456E-03 0.652423 0.293E-02 0.014202 0.755E-04 6399.4307
|
|
149 -295.550084 0.455E-03 0.652148 0.292E-02 0.014194 0.754E-04 6421.1600
|
|
151 -295.550104 0.451E-03 0.652123 0.290E-02 0.014201 0.747E-04 6443.0269
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|
|
698 -295.550411 0.213E-03 0.653407 0.138E-02 0.014265 0.348E-04 10634.5677
|
|
701 -295.550432 0.213E-03 0.653550 0.138E-02 0.014268 0.348E-04 10645.7895
|
|
702 -295.550436 0.213E-03 0.653565 0.138E-02 0.014269 0.348E-04 10647.0597
|
|
704 -295.550418 0.213E-03 0.653444 0.137E-02 0.014266 0.348E-04 10650.1279
|
|
706 -295.550413 0.213E-03 0.653422 0.137E-02 0.014265 0.347E-04 10652.2161
|
|
707 -295.550417 0.212E-03 0.653451 0.137E-02 0.014265 0.346E-04 10657.5921
|
|
710 -295.550419 0.212E-03 0.653477 0.137E-02 0.014265 0.346E-04 10670.0565
|
|
711 -295.550435 0.212E-03 0.653591 0.137E-02 0.014268 0.346E-04 10680.3524
|
|
713 -295.550431 0.212E-03 0.653574 0.137E-02 0.014267 0.345E-04 10694.4459
|
|
715 -295.550432 0.211E-03 0.653569 0.137E-02 0.014267 0.345E-04 10699.1257
|
|
718 -295.550409 0.211E-03 0.653400 0.136E-02 0.014264 0.344E-04 10705.8592
|
|
719 -295.550419 0.211E-03 0.653475 0.136E-02 0.014266 0.344E-04 10718.2847
|
|
720 -295.550418 0.211E-03 0.653457 0.136E-02 0.014266 0.343E-04 10726.8422
|
|
726 -295.550413 0.209E-03 0.653431 0.135E-02 0.014265 0.341E-04 10744.0228
|
|
728 -295.550395 0.209E-03 0.653304 0.135E-02 0.014262 0.341E-04 10746.5182
|
|
733 -295.550402 0.208E-03 0.653322 0.134E-02 0.014264 0.339E-04 10750.3326
|
|
734 -295.550406 0.208E-03 0.653343 0.134E-02 0.014264 0.339E-04 10752.9408
|
|
735 -295.550404 0.207E-03 0.653331 0.134E-02 0.014264 0.338E-04 10766.2570
|
|
739 -295.550387 0.207E-03 0.653213 0.134E-02 0.014262 0.338E-04 10772.9623
|
|
741 -295.550396 0.207E-03 0.653275 0.134E-02 0.014263 0.337E-04 10791.7161
|
|
743 -295.550374 0.207E-03 0.653085 0.134E-02 0.014260 0.337E-04 10794.2440
|
|
744 -295.550374 0.207E-03 0.653102 0.134E-02 0.014260 0.336E-04 10800.8206
|
|
746 -295.550361 0.206E-03 0.653020 0.133E-02 0.014258 0.336E-04 10813.3620
|
|
747 -295.550357 0.206E-03 0.652991 0.133E-02 0.014257 0.335E-04 10818.9726
|
|
751 -295.550349 0.205E-03 0.652951 0.133E-02 0.014256 0.334E-04 10836.7753
|
|
753 -295.550344 0.205E-03 0.652927 0.132E-02 0.014255 0.334E-04 10841.7487
|
|
755 -295.550341 0.205E-03 0.652916 0.132E-02 0.014254 0.333E-04 10844.8640
|
|
758 -295.550328 0.204E-03 0.652827 0.132E-02 0.014253 0.332E-04 10849.6984
|
|
761 -295.550340 0.204E-03 0.652904 0.132E-02 0.014254 0.332E-04 10862.4997
|
|
762 -295.550341 0.203E-03 0.652907 0.131E-02 0.014255 0.331E-04 10865.6867
|
|
768 -295.550361 0.202E-03 0.653032 0.131E-02 0.014258 0.330E-04 10886.6254
|
|
769 -295.550346 0.203E-03 0.652944 0.131E-02 0.014255 0.330E-04 10891.8411
|
|
770 -295.550349 0.202E-03 0.652961 0.131E-02 0.014256 0.330E-04 10897.9134
|
|
772 -295.550351 0.202E-03 0.652977 0.130E-02 0.014256 0.329E-04 10910.2259
|
|
774 -295.550341 0.201E-03 0.652906 0.130E-02 0.014255 0.328E-04 10911.8219
|
|
780 -295.550306 0.201E-03 0.652672 0.130E-02 0.014249 0.328E-04 10931.0976
|
|
781 -295.550293 0.201E-03 0.652593 0.130E-02 0.014247 0.328E-04 10935.1144
|
|
782 -295.550290 0.201E-03 0.652572 0.130E-02 0.014247 0.328E-04 10938.0156
|
|
785 -295.550285 0.201E-03 0.652527 0.130E-02 0.014246 0.327E-04 10945.0259
|
|
790 -295.550258 0.200E-03 0.652342 0.129E-02 0.014242 0.326E-04 10956.5681
|
|
792 -295.550254 0.200E-03 0.652314 0.129E-02 0.014242 0.325E-04 10958.0816
|
|
795 -295.550255 0.199E-03 0.652338 0.129E-02 0.014241 0.324E-04 10961.2358
|
|
796 -295.550250 0.199E-03 0.652312 0.129E-02 0.014240 0.324E-04 10979.3029
|
|
797 -295.550256 0.199E-03 0.652351 0.129E-02 0.014241 0.324E-04 10982.0852
|
|
798 -295.550253 0.199E-03 0.652329 0.128E-02 0.014241 0.323E-04 10985.1964
|
|
799 -295.550250 0.198E-03 0.652307 0.128E-02 0.014241 0.323E-04 10992.5462
|
|
801 -295.550255 0.198E-03 0.652334 0.128E-02 0.014241 0.322E-04 11005.0204
|
|
806 -295.550222 0.198E-03 0.652115 0.128E-02 0.014236 0.322E-04 11006.0252
|
|
807 -295.550217 0.198E-03 0.652085 0.128E-02 0.014235 0.322E-04 11011.1856
|
|
808 -295.550222 0.198E-03 0.652124 0.128E-02 0.014236 0.321E-04 11029.3862
|
|
809 -295.550223 0.197E-03 0.652132 0.128E-02 0.014236 0.321E-04 11031.9602
|
|
815 -295.550220 0.197E-03 0.652122 0.127E-02 0.014235 0.320E-04 11040.2951
|
|
818 -295.550214 0.196E-03 0.652083 0.127E-02 0.014234 0.319E-04 11058.8426
|
|
826 -295.550201 0.195E-03 0.652039 0.126E-02 0.014232 0.316E-04 11070.7377
|
|
828 -295.550212 0.194E-03 0.652105 0.126E-02 0.014233 0.316E-04 11090.0276
|
|
833 -295.550201 0.194E-03 0.652043 0.125E-02 0.014231 0.315E-04 11098.4144
|
|
835 -295.550206 0.193E-03 0.652089 0.125E-02 0.014232 0.314E-04 11107.4436
|
|
838 -295.550207 0.193E-03 0.652070 0.125E-02 0.014232 0.313E-04 11117.5664
|
|
840 -295.550213 0.192E-03 0.652122 0.124E-02 0.014233 0.312E-04 11122.6446
|
|
842 -295.550220 0.192E-03 0.652175 0.124E-02 0.014234 0.312E-04 11123.7970
|
|
843 -295.550221 0.192E-03 0.652191 0.124E-02 0.014234 0.312E-04 11125.8026
|
|
846 -295.550233 0.191E-03 0.652262 0.124E-02 0.014236 0.311E-04 11136.7437
|
|
850 -295.550226 0.191E-03 0.652212 0.123E-02 0.014235 0.310E-04 11145.7211
|
|
851 -295.550228 0.190E-03 0.652228 0.123E-02 0.014235 0.309E-04 11155.6692
|
|
857 -295.550273 0.192E-03 0.652462 0.124E-02 0.014243 0.312E-04 11164.9822
|
|
858 -295.550275 0.192E-03 0.652475 0.124E-02 0.014244 0.312E-04 11169.6364
|
|
859 -295.550275 0.192E-03 0.652477 0.124E-02 0.014244 0.311E-04 11172.4321
|
|
862 -295.550270 0.191E-03 0.652437 0.124E-02 0.014243 0.310E-04 11182.4351
|
|
864 -295.550267 0.191E-03 0.652407 0.124E-02 0.014243 0.310E-04 11184.1728
|
|
866 -295.550280 0.191E-03 0.652487 0.123E-02 0.014245 0.310E-04 11192.7895
|
|
870 -295.550287 0.190E-03 0.652520 0.123E-02 0.014246 0.309E-04 11203.2934
|
|
872 -295.550289 0.190E-03 0.652527 0.123E-02 0.014247 0.308E-04 11214.2591
|
|
876 -295.550314 0.190E-03 0.652667 0.123E-02 0.014251 0.309E-04 11217.5343
|
|
878 -295.550314 0.190E-03 0.652666 0.123E-02 0.014251 0.308E-04 11220.2719
|
|
879 -295.550316 0.190E-03 0.652687 0.123E-02 0.014251 0.308E-04 11230.5796
|
|
883 -295.550321 0.189E-03 0.652732 0.122E-02 0.014252 0.307E-04 11239.4334
|
|
884 -295.550311 0.189E-03 0.652666 0.122E-02 0.014250 0.307E-04 11260.3639
|
|
889 -295.550314 0.189E-03 0.652704 0.122E-02 0.014250 0.307E-04 11261.5451
|
|
892 -295.550333 0.190E-03 0.652809 0.123E-02 0.014254 0.309E-04 11262.9717
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.425358156418416E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11549.683941 s ] [ CPU TIME: 1452516.899808 s ] <<<<< ..
|
|
|
|
* Number of generators 10485751
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11549.916271 s ] [ CPU TIME: 1452517.132008 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485751
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9000062070799715
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.45568255
|
|
# PT2 -0.09465032 0.00018989
|
|
# rPT2 -0.09332017 0.00018722
|
|
#
|
|
# E+PT2 -295.55033287 0.00018989
|
|
# E+rPT2 -295.54900273 0.00018722
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.495345437316150E-003
|
|
E = -295.455682553051
|
|
Variance = 0.652808965601683 +/- 1.226522384551337E-003
|
|
PT norm = 0.119388364442203 +/- 1.292630935706979E-004
|
|
PT2 = -9.465031901660065E-002 +/- 1.898851075538932E-004
|
|
rPT2 = -9.332017232872938E-002 +/- 1.872166004689399E-004
|
|
E+PT2 = -295.550332872068 +/- 1.898851075538932E-004
|
|
E+rPT2 = -295.549002725380 +/- 1.872166004689399E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.260044 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11553.639142 s ] [ CPU TIME: 1452912.678529 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.857674383018
|
|
Ven = -1115.80440999837
|
|
Vee = 312.316160256870
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.174892805430
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.260071 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11558.141928 s ] [ CPU TIME: 1453488.791828 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11558.155274 s ] [ CPU TIME: 1453490.483340 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11558.173656 s ] [ CPU TIME: 1453492.811718 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11558.228255 s ] [ CPU TIME: 1453499.725470 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 841680
|
|
* Number of unique beta determinants 842064
|
|
* Saved determinants 20971520
|
|
|
|
.. >>>>> [ RES MEM : 11.989037 GB ] [ VIRT MEM : 25.274914 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11871.788644 s ] [ CPU TIME: 1474478.787461 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 33.79508194699883
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -295.4556825530 0.007495 0.238E-02
|
|
1 -295.4694180485 0.007219 0.117E-03
|
|
2 -295.4696334045 0.007159 0.113E-04
|
|
3 -295.4696685769 0.007195 0.257E-05
|
|
4 -295.4696769569 0.007188 0.701E-06
|
|
5 -295.4696791344 0.007171 0.191E-06
|
|
6 -295.4696797420 0.007158 0.522E-07
|
|
7 -295.4696799100 0.007151 0.142E-07
|
|
8 -295.4696799523 0.007148 0.394E-08
|
|
9 -295.4696799644 0.007146 0.115E-08
|
|
10 -295.4696799682 0.007145 0.317E-09
|
|
11 -295.4696799692 0.007145 0.757E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 34.849148 GB ] [ VIRT MEM : 53.450699 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13635.295715 s ] [ CPU TIME: 1660535.332829 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.880341 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13637.307758 s ] [ CPU TIME: 1660537.718725 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -295.4696799692435
|
|
* S^2 of state 1 0.7145139020464182E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 11.867905 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13760.412731 s ] [ CPU TIME: 1661492.211888 s ] <<<<< ..
|
|
|
|
* Number of generators 20971504
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 11.789631 GB ] [ VIRT MEM : 24.024410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13767.034485 s ] [ CPU TIME: 1661838.381704 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971504
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.4696799692435
|
|
|
|
.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13778.870240 s ] [ CPU TIME: 1663069.638719 s ] <<<<< ..
|
|
|
|
* Number of generators 20971504
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13779.218358 s ] [ CPU TIME: 1663069.986636 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971504
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21889462
|
|
* Number of fragmented tasks 17466
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 47.17723461270332
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -295.543313 0.330E-02 0.522364 0.282E-01 0.010773 0.390E-03 1814.2930
|
|
4 -295.545711 0.344E-02 0.540587 0.275E-01 0.011104 0.447E-03 2218.1245
|
|
5 -295.545131 0.267E-02 0.535311 0.216E-01 0.011050 0.343E-03 2593.9469
|
|
6 -295.545098 0.215E-02 0.535348 0.174E-01 0.011034 0.276E-03 2951.9215
|
|
7 -295.546233 0.216E-02 0.544717 0.175E-01 0.011168 0.270E-03 3239.3756
|
|
8 -295.547154 0.209E-02 0.550723 0.163E-01 0.011306 0.273E-03 3606.0669
|
|
9 -295.548206 0.213E-02 0.557839 0.161E-01 0.011470 0.293E-03 3918.3514
|
|
10 -295.548571 0.193E-02 0.561523 0.148E-01 0.011499 0.262E-03 3972.6552
|
|
11 -295.549486 0.198E-02 0.568429 0.152E-01 0.011621 0.268E-03 4046.8962
|
|
12 -295.549159 0.183E-02 0.566211 0.140E-01 0.011574 0.249E-03 4324.1539
|
|
13 -295.549407 0.170E-02 0.567465 0.129E-01 0.011619 0.233E-03 4402.6239
|
|
14 -295.549700 0.160E-02 0.570123 0.122E-01 0.011650 0.218E-03 4592.8095
|
|
15 -295.549924 0.151E-02 0.571820 0.115E-01 0.011680 0.205E-03 4770.5771
|
|
16 -295.550943 0.175E-02 0.578121 0.125E-01 0.011847 0.256E-03 4787.4307
|
|
17 -295.551047 0.164E-02 0.578320 0.117E-01 0.011875 0.242E-03 4867.0781
|
|
18 -295.550627 0.161E-02 0.575319 0.115E-01 0.011815 0.236E-03 5028.0878
|
|
19 -295.550487 0.153E-02 0.574028 0.109E-01 0.011801 0.224E-03 5293.6177
|
|
20 -295.550471 0.145E-02 0.574212 0.103E-01 0.011793 0.212E-03 5551.5763
|
|
21 -295.550440 0.138E-02 0.574500 0.983E-02 0.011781 0.202E-03 5595.9259
|
|
22 -295.550829 0.137E-02 0.577012 0.972E-02 0.011843 0.203E-03 5728.1232
|
|
23 -295.551116 0.134E-02 0.578109 0.935E-02 0.011903 0.203E-03 5796.9226
|
|
24 -295.551158 0.128E-02 0.578756 0.897E-02 0.011902 0.194E-03 5951.9302
|
|
25 -295.551252 0.123E-02 0.579603 0.864E-02 0.011911 0.186E-03 6023.7914
|
|
26 -295.551430 0.120E-02 0.580763 0.838E-02 0.011941 0.181E-03 6075.9662
|
|
27 -295.551446 0.115E-02 0.581035 0.806E-02 0.011938 0.175E-03 6299.5677
|
|
28 -295.551456 0.111E-02 0.581027 0.777E-02 0.011942 0.168E-03 6516.1447
|
|
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|
|
1217 -295.552957 0.171E-03 0.591514 0.113E-02 0.012171 0.270E-04 22917.5044
|
|
1219 -295.552955 0.170E-03 0.591493 0.113E-02 0.012171 0.270E-04 22922.9282
|
|
1225 -295.552944 0.170E-03 0.591416 0.112E-02 0.012169 0.269E-04 22937.6203
|
|
1226 -295.552941 0.170E-03 0.591392 0.112E-02 0.012169 0.269E-04 22941.4457
|
|
1228 -295.552934 0.169E-03 0.591365 0.112E-02 0.012168 0.268E-04 22957.4276
|
|
1235 -295.552927 0.169E-03 0.591302 0.112E-02 0.012167 0.268E-04 22993.4523
|
|
1237 -295.552938 0.170E-03 0.591371 0.112E-02 0.012169 0.268E-04 23004.1614
|
|
1238 -295.552944 0.169E-03 0.591376 0.112E-02 0.012170 0.268E-04 23011.0053
|
|
1241 -295.552953 0.169E-03 0.591430 0.112E-02 0.012171 0.267E-04 23024.5838
|
|
1242 -295.552953 0.169E-03 0.591439 0.112E-02 0.012171 0.267E-04 23028.6830
|
|
1243 -295.552947 0.169E-03 0.591398 0.112E-02 0.012171 0.267E-04 23036.9789
|
|
1245 -295.552947 0.169E-03 0.591395 0.112E-02 0.012170 0.267E-04 23046.3976
|
|
1252 -295.552941 0.168E-03 0.591331 0.112E-02 0.012170 0.266E-04 23048.2727
|
|
1253 -295.552938 0.168E-03 0.591312 0.111E-02 0.012170 0.266E-04 23076.0415
|
|
1254 -295.552932 0.168E-03 0.591272 0.111E-02 0.012169 0.266E-04 23080.4368
|
|
1255 -295.552936 0.168E-03 0.591301 0.111E-02 0.012169 0.266E-04 23092.8194
|
|
1258 -295.552942 0.168E-03 0.591348 0.111E-02 0.012170 0.265E-04 23096.7077
|
|
1261 -295.552955 0.168E-03 0.591429 0.111E-02 0.012172 0.265E-04 23110.4323
|
|
1262 -295.552965 0.168E-03 0.591513 0.111E-02 0.012173 0.265E-04 23114.0241
|
|
1263 -295.552968 0.168E-03 0.591526 0.111E-02 0.012174 0.265E-04 23132.2955
|
|
1267 -295.552974 0.168E-03 0.591575 0.111E-02 0.012175 0.265E-04 23133.7906
|
|
1273 -295.552966 0.167E-03 0.591524 0.111E-02 0.012174 0.264E-04 23164.8563
|
|
1274 -295.552967 0.167E-03 0.591535 0.111E-02 0.012173 0.264E-04 23166.8366
|
|
1276 -295.552965 0.167E-03 0.591518 0.111E-02 0.012173 0.264E-04 23180.5307
|
|
1277 -295.552959 0.167E-03 0.591477 0.111E-02 0.012172 0.263E-04 23183.7018
|
|
1279 -295.552962 0.167E-03 0.591508 0.111E-02 0.012173 0.263E-04 23197.7612
|
|
1280 -295.552964 0.166E-03 0.591518 0.110E-02 0.012173 0.263E-04 23239.2739
|
|
1297 -295.553008 0.166E-03 0.591826 0.110E-02 0.012179 0.262E-04 23242.3167
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.218108291406023E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37098.015112 s ] [ CPU TIME: 4625037.286764 s ] <<<<< ..
|
|
|
|
* Number of generators 20971504
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37098.468854 s ] [ CPU TIME: 4625037.740366 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971504
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9120599421376061
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.46967997
|
|
# PT2 -0.08333882 0.00016628
|
|
# rPT2 -0.08233588 0.00016428
|
|
#
|
|
# E+PT2 -295.55301879 0.00016628
|
|
# E+rPT2 -295.55201585 0.00016428
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.145139020464182E-003
|
|
E = -295.469679969244
|
|
Variance = 0.591897677285937 +/- 1.104323575655940E-003
|
|
PT norm = 0.110367943326222 +/- 1.189191257030482E-004
|
|
PT2 = -8.333882244161452E-002 +/- 1.662829966392758E-004
|
|
rPT2 = -8.233588223332805E-002 +/- 1.642818656129678E-004
|
|
E+PT2 = -295.553018791685 +/- 1.662829966392758E-004
|
|
E+rPT2 = -295.552015851477 +/- 1.642818656129678E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.857674383018
|
|
Ven = -1115.82523281466
|
|
Vee = 312.292326351594
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.205552110803
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0933 -295.57460160
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1445035
|
|
* Number of unique beta determinants 1445854
|
|
* Saved determinants 41943040
|
|
|
|
.. >>>>> [ RES MEM : 22.997047 GB ] [ VIRT MEM : 38.368584 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38098.070625 s ] [ CPU TIME: 4705852.597560 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943040
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 66.33933582529426
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -295.4696799692 0.007145 0.226E-02
|
|
1 -295.4832474096 0.006579 0.255E-03
|
|
2 -295.4835447418 0.006529 0.137E-04
|
|
3 -295.4835893361 0.006570 0.267E-05
|
|
4 -295.4835983083 0.006573 0.669E-06
|
|
5 -295.4836005950 0.006554 0.165E-06
|
|
6 -295.4836011727 0.006541 0.482E-07
|
|
7 -295.4836013468 0.006536 0.154E-07
|
|
8 -295.4836013957 0.006536 0.433E-08
|
|
9 -295.4836014095 0.006535 0.124E-08
|
|
10 -295.4836014135 0.006535 0.329E-09
|
|
11 -295.4836014146 0.006535 0.907E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 68.529156 GB ] [ VIRT MEM : 94.740452 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 44883.943361 s ] [ CPU TIME: 5407252.645346 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.591599 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 44887.662059 s ] [ CPU TIME: 5407256.362856 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -295.4836014146092
|
|
* S^2 of state 1 0.6535301973581783E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 22.583412 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45163.239091 s ] [ CPU TIME: 5409378.602381 s ] <<<<< ..
|
|
|
|
* Number of generators 41942991
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 21.312351 GB ] [ VIRT MEM : 33.369312 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45176.795288 s ] [ CPU TIME: 5409881.017647 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942991
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.4836014146092
|
|
|
|
.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45199.275570 s ] [ CPU TIME: 5412027.873195 s ] <<<<< ..
|
|
|
|
* Number of generators 41942991
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45200.202386 s ] [ CPU TIME: 5412028.799859 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942991
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 42874283
|
|
* Number of fragmented tasks 17762
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 49.46395222309977
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -295.550741 0.432E-02 0.488046 0.256E-01 0.009626 0.751E-03 3617.6493
|
|
4 -295.551457 0.300E-02 0.488864 0.172E-01 0.009815 0.544E-03 4429.7507
|
|
5 -295.552681 0.262E-02 0.500160 0.177E-01 0.009937 0.432E-03 5144.5856
|
|
6 -295.552953 0.213E-02 0.502536 0.145E-01 0.009959 0.348E-03 5860.7183
|
|
7 -295.553448 0.185E-02 0.507497 0.132E-01 0.010004 0.295E-03 6499.6155
|
|
8 -295.552435 0.191E-02 0.501808 0.128E-01 0.009823 0.316E-03 7230.6418
|
|
9 -295.553224 0.186E-02 0.509873 0.140E-01 0.009886 0.285E-03 7853.6601
|
|
10 -295.554840 0.235E-02 0.521209 0.171E-01 0.010124 0.353E-03 7997.1486
|
|
11 -295.555698 0.230E-02 0.526355 0.163E-01 0.010268 0.351E-03 8133.0008
|
|
12 -295.555792 0.209E-02 0.527875 0.149E-01 0.010264 0.320E-03 8617.4477
|
|
13 -295.556073 0.194E-02 0.529247 0.137E-01 0.010318 0.299E-03 8776.2908
|
|
14 -295.555657 0.184E-02 0.526522 0.130E-01 0.010249 0.285E-03 9233.0703
|
|
15 -295.555330 0.175E-02 0.524941 0.122E-01 0.010186 0.272E-03 9607.0234
|
|
16 -295.555516 0.164E-02 0.526213 0.115E-01 0.010212 0.256E-03 9636.0288
|
|
17 -295.555494 0.154E-02 0.525535 0.108E-01 0.010219 0.240E-03 9748.8614
|
|
18 -295.555624 0.146E-02 0.526220 0.102E-01 0.010244 0.227E-03 10028.2535
|
|
19 -295.555725 0.138E-02 0.526154 0.962E-02 0.010275 0.217E-03 10551.8410
|
|
20 -295.555656 0.131E-02 0.526486 0.913E-02 0.010250 0.207E-03 11042.4410
|
|
21 -295.555606 0.125E-02 0.526532 0.867E-02 0.010236 0.198E-03 11121.5759
|
|
22 -295.555358 0.121E-02 0.524712 0.847E-02 0.010200 0.192E-03 11324.3792
|
|
23 -295.555172 0.118E-02 0.523583 0.817E-02 0.010172 0.185E-03 11405.7972
|
|
24 -295.555770 0.128E-02 0.527486 0.876E-02 0.010267 0.202E-03 11710.5388
|
|
25 -295.556031 0.125E-02 0.529506 0.865E-02 0.010302 0.196E-03 11920.7738
|
|
26 -295.555782 0.123E-02 0.527353 0.859E-02 0.010274 0.191E-03 11992.5201
|
|
27 -295.556069 0.122E-02 0.528793 0.839E-02 0.010327 0.191E-03 12453.7911
|
|
28 -295.556175 0.118E-02 0.529542 0.811E-02 0.010340 0.184E-03 12912.8704
|
|
29 -295.555973 0.115E-02 0.528089 0.796E-02 0.010309 0.181E-03 13324.9637
|
|
30 -295.556095 0.112E-02 0.529216 0.777E-02 0.010321 0.175E-03 13749.4077
|
|
31 -295.556381 0.112E-02 0.531048 0.773E-02 0.010367 0.175E-03 13882.7334
|
|
32 -295.556348 0.109E-02 0.530688 0.749E-02 0.010365 0.170E-03 14217.1694
|
|
33 -295.556280 0.105E-02 0.530250 0.727E-02 0.010354 0.165E-03 14370.8885
|
|
34 -295.556179 0.103E-02 0.529430 0.710E-02 0.010341 0.160E-03 14793.7646
|
|
35 -295.556135 0.998E-03 0.528925 0.692E-02 0.010338 0.156E-03 14986.4029
|
|
36 -295.555891 0.100E-02 0.527481 0.687E-02 0.010297 0.157E-03 15151.6655
|
|
37 -295.555709 0.989E-03 0.526313 0.679E-02 0.010267 0.155E-03 15254.1139
|
|
38 -295.555907 0.984E-03 0.527280 0.668E-02 0.010304 0.156E-03 15358.8731
|
|
39 -295.555976 0.961E-03 0.527721 0.652E-02 0.010313 0.152E-03 15493.9863
|
|
40 -295.556012 0.937E-03 0.527963 0.636E-02 0.010318 0.148E-03 15608.1278
|
|
41 -295.555892 0.922E-03 0.527232 0.624E-02 0.010298 0.146E-03 15943.8320
|
|
42 -295.555994 0.905E-03 0.527995 0.614E-02 0.010311 0.143E-03 16257.4271
|
|
43 -295.555743 0.919E-03 0.526197 0.626E-02 0.010274 0.144E-03 16606.5935
|
|
44 -295.555679 0.900E-03 0.526068 0.612E-02 0.010258 0.142E-03 16703.1691
|
|
45 -295.555900 0.907E-03 0.527353 0.613E-02 0.010295 0.143E-03 16828.3024
|
|
46 -295.555812 0.892E-03 0.526508 0.605E-02 0.010286 0.140E-03 16867.4273
|
|
47 -295.555730 0.876E-03 0.526229 0.593E-02 0.010268 0.139E-03 17194.2666
|
|
48 -295.555752 0.858E-03 0.526353 0.580E-02 0.010273 0.136E-03 17288.7408
|
|
49 -295.555570 0.860E-03 0.525018 0.584E-02 0.010248 0.135E-03 17418.6706
|
|
50 -295.555616 0.843E-03 0.525591 0.575E-02 0.010250 0.132E-03 17568.9385
|
|
51 -295.555663 0.828E-03 0.525942 0.565E-02 0.010256 0.130E-03 17691.7042
|
|
52 -295.555828 0.829E-03 0.526828 0.561E-02 0.010287 0.131E-03 17877.9054
|
|
53 -295.555747 0.817E-03 0.526364 0.552E-02 0.010273 0.129E-03 17936.6890
|
|
54 -295.555729 0.802E-03 0.526074 0.543E-02 0.010275 0.127E-03 18086.2129
|
|
55 -295.555715 0.787E-03 0.525809 0.533E-02 0.010276 0.124E-03 18196.9101
|
|
56 -295.555675 0.774E-03 0.525671 0.524E-02 0.010268 0.122E-03 18242.3578
|
|
57 -295.555623 0.762E-03 0.525224 0.516E-02 0.010261 0.120E-03 18277.6664
|
|
58 -295.555568 0.750E-03 0.525075 0.508E-02 0.010249 0.119E-03 18439.5435
|
|
59 -295.555638 0.741E-03 0.525624 0.502E-02 0.010257 0.117E-03 18452.4062
|
|
60 -295.555573 0.731E-03 0.525229 0.495E-02 0.010246 0.116E-03 18570.3216
|
|
61 -295.555584 0.720E-03 0.525646 0.489E-02 0.010242 0.114E-03 18662.5941
|
|
62 -295.555472 0.717E-03 0.524792 0.489E-02 0.010226 0.113E-03 18758.6518
|
|
63 -295.555532 0.708E-03 0.525147 0.482E-02 0.010236 0.112E-03 18916.8985
|
|
64 -295.555651 0.707E-03 0.525954 0.481E-02 0.010253 0.111E-03 18945.3390
|
|
65 -295.555527 0.707E-03 0.524902 0.486E-02 0.010238 0.111E-03 19041.1896
|
|
66 -295.555529 0.696E-03 0.524940 0.478E-02 0.010237 0.109E-03 19074.4191
|
|
67 -295.555421 0.694E-03 0.524384 0.474E-02 0.010218 0.109E-03 19154.2919
|
|
68 -295.555277 0.699E-03 0.523509 0.476E-02 0.010194 0.110E-03 19234.8688
|
|
69 -295.555273 0.689E-03 0.523502 0.469E-02 0.010193 0.108E-03 19369.7592
|
|
70 -295.555205 0.682E-03 0.523134 0.464E-02 0.010180 0.108E-03 19389.4140
|
|
71 -295.555103 0.681E-03 0.522413 0.463E-02 0.010165 0.107E-03 19530.5631
|
|
72 -295.554935 0.692E-03 0.521299 0.470E-02 0.010139 0.109E-03 19550.2313
|
|
73 -295.555029 0.689E-03 0.522131 0.471E-02 0.010149 0.108E-03 19661.1282
|
|
74 -295.555070 0.681E-03 0.522401 0.465E-02 0.010155 0.106E-03 19778.0929
|
|
75 -295.555208 0.686E-03 0.523352 0.469E-02 0.010176 0.107E-03 19867.8756
|
|
76 -295.555146 0.679E-03 0.522851 0.464E-02 0.010167 0.106E-03 19981.9411
|
|
77 -295.555151 0.670E-03 0.522975 0.458E-02 0.010167 0.105E-03 20055.5245
|
|
78 -295.555180 0.662E-03 0.523388 0.454E-02 0.010166 0.103E-03 20198.4729
|
|
79 -295.555146 0.654E-03 0.523124 0.449E-02 0.010161 0.102E-03 20210.1837
|
|
80 -295.555231 0.652E-03 0.523685 0.447E-02 0.010174 0.102E-03 20381.2156
|
|
81 -295.555247 0.644E-03 0.523953 0.442E-02 0.010174 0.100E-03 20452.2457
|
|
82 -295.555281 0.637E-03 0.524019 0.437E-02 0.010183 0.994E-04 20575.1666
|
|
83 -295.555306 0.630E-03 0.524144 0.432E-02 0.010188 0.984E-04 20591.5151
|
|
84 -295.555328 0.623E-03 0.524241 0.427E-02 0.010193 0.973E-04 20761.3110
|
|
86 -295.555418 0.617E-03 0.525070 0.425E-02 0.010203 0.960E-04 20900.8817
|
|
87 -295.555459 0.611E-03 0.525330 0.421E-02 0.010209 0.951E-04 20933.6945
|
|
89 -295.555477 0.598E-03 0.525609 0.412E-02 0.010208 0.931E-04 21051.4077
|
|
90 -295.555373 0.600E-03 0.524899 0.414E-02 0.010193 0.934E-04 21085.3389
|
|
91 -295.555307 0.597E-03 0.524451 0.412E-02 0.010183 0.929E-04 21118.2389
|
|
92 -295.555317 0.591E-03 0.524531 0.407E-02 0.010185 0.919E-04 21241.0291
|
|
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