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Ec/output/imidazole_opt.fci3.out

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Outputs
2021-07-30 11:29:51 +02:00
Master : irene5285
Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : imidazole_opt
Task server running : tcp://10.131.9.26:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.039641 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 260.984467000000 s
wall time : 2.26663994789124 s ( x 115.141563283047 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< ..
22.10526 % in 2.97776889801025 s 159.964630126953 MB
Molecular integrals provided:
Size of MO map 159.964630126953 MB
Number of MO integrals: 8385765
cpu time : 320.616425000000 s
wall time : 3.57103395462036 s ( x 89.7825193135373 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2792444
* Number of unique beta determinants 2793153
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 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) 132.1612193956971
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5851082684 0.001609 0.680E-03
1 -225.5899471487 0.001301 0.277E-04
2 -225.5900418794 0.001311 0.350E-05
3 -225.5900556389 0.001319 0.921E-06
4 -225.5900600588 0.001320 0.256E-06
5 -225.5900612408 0.001318 0.684E-07
6 -225.5900615469 0.001318 0.201E-07
7 -225.5900616412 0.001319 0.622E-08
8 -225.5900616705 0.001319 0.185E-08
9 -225.5900616794 0.001319 0.594E-09
10 -225.5900616821 0.001319 0.178E-09
11 -225.5900616829 0.001319 0.513E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< ..
* Energy of state 1 -225.5900616829096
* S^2 of state 1 0.1319125638915543E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< ..
* Number of selectors 83885678
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5900616829096
.. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
* Number of tasks 84325495
* Number of fragmented tasks 10229
* Number of threads for PT2 128
* Memory (Gb) 41.23303234227001
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
6 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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< ..
3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080
4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909
5 -225.604611 0.118E-02 0.121329 0.965E-02 0.001838 0.152E-03 8514.2702
6 -225.605263 0.117E-02 0.127617 0.102E-01 0.001908 0.143E-03 9505.8741
7 -225.605395 0.992E-03 0.129408 0.876E-02 0.001915 0.120E-03 10047.1127
8 -225.606348 0.131E-02 0.138705 0.122E-01 0.002017 0.148E-03 10911.3614
9 -225.606832 0.125E-02 0.142684 0.115E-01 0.002077 0.144E-03 11738.2609
10 -225.606344 0.122E-02 0.137890 0.114E-01 0.002025 0.139E-03 12095.6190
11 -225.606571 0.113E-02 0.139505 0.104E-01 0.002057 0.130E-03 12145.5746
12 -225.606392 0.104E-02 0.137543 0.968E-02 0.002041 0.119E-03 12597.4993
13 -225.606545 0.970E-03 0.138840 0.898E-02 0.002058 0.111E-03 12726.8551
14 -225.606862 0.953E-03 0.141859 0.886E-02 0.002093 0.109E-03 13248.0878
15 -225.606785 0.889E-03 0.141256 0.826E-02 0.002083 0.101E-03 13418.2632
16 -225.606599 0.852E-03 0.139645 0.789E-02 0.002061 0.973E-04 13429.7898
17 -225.606417 0.821E-03 0.137906 0.761E-02 0.002041 0.935E-04 13611.8749
18 -225.606374 0.774E-03 0.137423 0.718E-02 0.002038 0.882E-04 13887.2857
19 -225.606471 0.738E-03 0.138416 0.686E-02 0.002049 0.840E-04 14196.8398
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290 -225.606679 0.149E-03 0.140013 0.139E-02 0.002073 0.171E-04 34200.3191
293 -225.606691 0.149E-03 0.140129 0.139E-02 0.002074 0.172E-04 34309.9043
294 -225.606705 0.149E-03 0.140225 0.139E-02 0.002076 0.172E-04 34381.8216
296 -225.606710 0.148E-03 0.140308 0.138E-02 0.002076 0.171E-04 34440.7392
297 -225.606726 0.149E-03 0.140449 0.139E-02 0.002078 0.172E-04 34527.5737
298 -225.606722 0.148E-03 0.140433 0.138E-02 0.002078 0.171E-04 34544.7232
301 -225.606709 0.148E-03 0.140298 0.138E-02 0.002076 0.170E-04 34663.9227
303 -225.606705 0.147E-03 0.140269 0.137E-02 0.002076 0.169E-04 34725.7068
304 -225.606711 0.147E-03 0.140335 0.137E-02 0.002076 0.169E-04 34737.2897
305 -225.606714 0.146E-03 0.140408 0.137E-02 0.002076 0.168E-04 34792.5865
306 -225.606712 0.146E-03 0.140403 0.136E-02 0.002076 0.168E-04 34876.7941
307 -225.606704 0.145E-03 0.140331 0.136E-02 0.002075 0.168E-04 34906.0844
310 -225.606704 0.144E-03 0.140351 0.135E-02 0.002075 0.166E-04 35021.3672
311 -225.606713 0.144E-03 0.140404 0.134E-02 0.002076 0.166E-04 35102.2528
312 -225.606713 0.144E-03 0.140417 0.134E-02 0.002076 0.166E-04 35145.2642
313 -225.606702 0.144E-03 0.140325 0.134E-02 0.002075 0.166E-04 35179.1397
315 -225.606717 0.143E-03 0.140447 0.133E-02 0.002076 0.165E-04 35225.2951
316 -225.606712 0.143E-03 0.140410 0.133E-02 0.002076 0.165E-04 35255.8384
319 -225.606690 0.142E-03 0.140173 0.133E-02 0.002074 0.164E-04 35374.4223
320 -225.606698 0.142E-03 0.140292 0.133E-02 0.002074 0.164E-04 35433.7331
322 -225.606694 0.141E-03 0.140223 0.132E-02 0.002074 0.163E-04 35496.9340
324 -225.606703 0.141E-03 0.140296 0.132E-02 0.002075 0.162E-04 35530.5875
325 -225.606692 0.141E-03 0.140191 0.132E-02 0.002074 0.162E-04 35592.9221
326 -225.606696 0.140E-03 0.140231 0.131E-02 0.002074 0.162E-04 35616.2958
329 -225.606699 0.139E-03 0.140239 0.130E-02 0.002075 0.160E-04 35729.2511
331 -225.606697 0.139E-03 0.140234 0.130E-02 0.002075 0.159E-04 35818.1953
333 -225.606674 0.139E-03 0.139997 0.130E-02 0.002072 0.160E-04 35856.8061
335 -225.606671 0.138E-03 0.139983 0.129E-02 0.002072 0.159E-04 35883.2252
338 -225.606703 0.138E-03 0.140291 0.130E-02 0.002075 0.159E-04 35923.8506
339 -225.606704 0.138E-03 0.140311 0.129E-02 0.002075 0.158E-04 35948.4534
340 -225.606713 0.138E-03 0.140396 0.129E-02 0.002076 0.158E-04 35952.3905
341 -225.606715 0.137E-03 0.140383 0.129E-02 0.002077 0.158E-04 36016.1766
344 -225.606693 0.137E-03 0.140161 0.128E-02 0.002074 0.157E-04 36092.4504
346 -225.606691 0.136E-03 0.140162 0.128E-02 0.002074 0.157E-04 36140.6449
347 -225.606697 0.136E-03 0.140225 0.128E-02 0.002075 0.156E-04 36172.1101
348 -225.606699 0.136E-03 0.140245 0.127E-02 0.002075 0.156E-04 36209.2002
349 -225.606707 0.136E-03 0.140298 0.127E-02 0.002076 0.156E-04 36270.9022
350 -225.606709 0.135E-03 0.140322 0.127E-02 0.002076 0.155E-04 36297.0952
352 -225.606698 0.135E-03 0.140250 0.126E-02 0.002074 0.155E-04 36393.3648
356 -225.606715 0.135E-03 0.140426 0.127E-02 0.002076 0.155E-04 36444.9601
357 -225.606709 0.135E-03 0.140360 0.126E-02 0.002076 0.154E-04 36497.4659
358 -225.606722 0.135E-03 0.140477 0.127E-02 0.002077 0.155E-04 36523.9527
359 -225.606725 0.135E-03 0.140513 0.126E-02 0.002077 0.154E-04 36555.2695
360 -225.606731 0.134E-03 0.140562 0.126E-02 0.002078 0.154E-04 36628.9686
361 -225.606730 0.134E-03 0.140565 0.126E-02 0.002078 0.154E-04 36651.6424
363 -225.606724 0.133E-03 0.140493 0.125E-02 0.002077 0.153E-04 36765.8668
364 -225.606727 0.133E-03 0.140510 0.125E-02 0.002078 0.152E-04 36798.1775
367 -225.606737 0.132E-03 0.140617 0.124E-02 0.002079 0.152E-04 36853.9618
369 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36877.9310
370 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36905.3086
371 -225.606749 0.132E-03 0.140712 0.123E-02 0.002080 0.151E-04 36991.7357
372 -225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191
374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224
375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850
384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.079883945848777E-003
-------
.. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9784052769164886
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.59006168
# PT2 -0.01669200 0.00012859
# rPT2 -0.01665736 0.00012832
#
# E+PT2 -225.60675368 0.00012859
# E+rPT2 -225.60671904 0.00012832
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.319125638915543E-003
E = -225.590061682910
Variance = 0.140836318925677 +/- 1.204996090435784E-003
PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004
PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004
rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004
E+PT2 = -225.606753684111 +/- 1.285857732196974E-004
E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 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 = 163.504349571213
Ven = -853.131568526670
Vee = 238.572225471079
Vecp = 0.000000000000000E+000
T = 225.464931801469
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< ..
Wall time: 23:46:03
Reference in New Issue Copy Permalink