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Ec/output/furan_opt.fci4.out

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Outputs
2021-07-30 11:29:51 +02:00
Master : irene4683
Slaves : irene4687,irene4684,irene4685,irene4698,irene4699,irene4691,irene4696,irene4700,irene4710,irene4709,irene4689,irene4707,irene4702,irene4940,irene4706,irene4697,irene4708,irene4711,irene4690
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 furan_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 30/06/2021 10:12:32
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : furan_opt
Task server running : tcp://10.131.4.182:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.040374 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059870 s ] [ CPU TIME: 1.870638 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064836 s ] [ CPU TIME: 2.497490 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077340 s ] [ CPU TIME: 4.086902 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091712 s ] [ CPU TIME: 5.910332 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 6.563428 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097670 s ] [ CPU TIME: 6.666686 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101456 s ] [ CPU TIME: 7.131841 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102333 s ] [ CPU TIME: 7.243507 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107128 s ] [ CPU TIME: 7.813707 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157115 s ] [ CPU TIME: 14.108172 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158412 s ] [ CPU TIME: 14.273680 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162150 s ] [ CPU TIME: 14.742572 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.285914 s ] [ CPU TIME: 25.010453 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289864 s ] [ CPU TIME: 25.516162 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.409694 s ] [ CPU TIME: 40.733351 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.413033 s ] [ CPU TIME: 41.159700 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416836 s ] [ CPU TIME: 41.643324 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0737 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 64.6799888610840 MB
Number of AO integrals : 5467665
cpu time : 244.424866000000 s
wall time : 2.21676707267761 s ( x 110.261862426873 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.111485 GB ] [ VIRT MEM : 8.935913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.311597 s ] [ CPU TIME: 250.767770 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.641039 s ] [ CPU TIME: 284.395585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.642067 s ] [ CPU TIME: 284.495376 s ] <<<<< ..
31.57895 % in 2.91521096229553 s 151.883480072021 MB
Molecular integrals provided:
Size of MO map 151.883480072021 MB
Number of MO integrals: 8386560
cpu time : 330.512767000000 s
wall time : 3.57867503166199 s ( x 92.3561832454245 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.897356 s ] [ CPU TIME: 582.178215 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.907520 s ] [ CPU TIME: 583.469707 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.955622 s ] [ CPU TIME: 589.579556 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.962687 s ] [ CPU TIME: 590.473440 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.552067 GB ] [ VIRT MEM : 14.387917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 370.411430 s ] [ CPU TIME: 3958.868486 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.640361 s ] [ CPU TIME: 4987.595763 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.641265 s ] [ CPU TIME: 4987.596068 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.642176 s ] [ CPU TIME: 4987.596315 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2784680
* Number of unique beta determinants 2783683
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.013091 s ] [ CPU TIME: 9567.920646 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.013874 s ] [ CPU TIME: 9568.024329 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.026894 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.015754 s ] [ CPU TIME: 9568.262127 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.269592 s ] [ CPU TIME: 9600.430521 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.281548 s ] [ CPU TIME: 9601.950725 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.038853 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.343143 s ] [ CPU TIME: 9609.834102 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2293.654243 s ] [ CPU TIME: 12245.032403 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2293.654405 s ] [ CPU TIME: 12245.032533 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2293.659857 s ] [ CPU TIME: 12245.032838 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.179115 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2297.415193 s ] [ CPU TIME: 12273.836024 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.179264 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2297.736774 s ] [ CPU TIME: 12308.921698 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.263274 s ] [ CPU TIME: 12466.452109 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.274467 s ] [ CPU TIME: 12466.452500 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.277483 s ] [ CPU TIME: 12466.452753 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.286352 s ] [ CPU TIME: 12466.452988 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.287208 s ] [ CPU TIME: 12466.453231 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.293601 s ] [ CPU TIME: 12466.453531 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.294272 s ] [ CPU TIME: 12466.453788 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.294995 s ] [ CPU TIME: 12466.454017 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.308447 s ] [ CPU TIME: 12467.770666 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.315715 s ] [ CPU TIME: 12468.693462 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.316466 s ] [ CPU TIME: 12468.793750 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.168884 GB ] [ VIRT MEM : 39.356476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.079050 s ] [ CPU TIME: 12493.115629 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.902238 s ] [ CPU TIME: 12598.419911 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.903032 s ] [ CPU TIME: 12598.524288 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.904380 s ] [ CPU TIME: 12598.696100 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.904635 s ] [ CPU TIME: 12598.730214 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) 132.1167451776564
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3897820101 0.001219 0.316E-10
1 -229.3897820102 0.001219 0.131E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 83.586887 GB ] [ VIRT MEM : 142.615215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5794.375595 s ] [ CPU TIME: 19566.510621 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.211910 GB ] [ VIRT MEM : 39.487755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5796.961461 s ] [ CPU TIME: 19569.095039 s ] <<<<< ..
* Energy of state 1 -229.3897820102165
* S^2 of state 1 0.1218596294757969E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.078465 GB ] [ VIRT MEM : 36.361771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6389.515689 s ] [ CPU TIME: 23700.500922 s ] <<<<< ..
* Number of generators 83885694
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.475548 GB ] [ VIRT MEM : 39.705509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6392.299404 s ] [ CPU TIME: 23717.238345 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6393.133574 s ] [ CPU TIME: 23823.938590 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6393.157510 s ] [ CPU TIME: 23826.848927 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.113129 GB ] [ VIRT MEM : 40.329433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6443.048379 s ] [ CPU TIME: 24367.725055 s ] <<<<< ..
* Number of selectors 83885694
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.372475 GB ] [ VIRT MEM : 51.580925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6448.875171 s ] [ CPU TIME: 24399.642173 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3897820102165
.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6514.244078 s ] [ CPU TIME: 31027.063143 s ] <<<<< ..
* Number of generators 83885694
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6515.989878 s ] [ CPU TIME: 31028.808752 s ] <<<<< ..
* Number of selectors 83885694
* pt2_n_tasks_max 638
* Number of tasks 87442758
* Number of fragmented tasks 110646
* Number of threads for PT2 128
* Memory (Gb) 41.23303289480508
========== ======================= ===================== ===================== ===========
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 : 72.737049 GB ] [ VIRT MEM : 103.771854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6764.172709 s ] [ CPU TIME: 35928.582445 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 141.855022 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6936.003671 s ] [ CPU TIME: 51825.935402 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 141.860058 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6936.010904 s ] [ CPU TIME: 51826.855855 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 141.839054 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6936.075836 s ] [ CPU TIME: 51834.333692 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 141.841270 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6936.080281 s ] [ CPU TIME: 51834.906518 s ] <<<<< ..
3 -229.404618 0.313E-02 0.129786 0.301E-01 0.001808 0.356E-03 5775.6734
4 -229.404585 0.210E-02 0.128808 0.202E-01 0.001809 0.239E-03 6616.9747
5 -229.404261 0.163E-02 0.124640 0.159E-01 0.001783 0.182E-03 7474.6621
6 -229.404369 0.131E-02 0.124195 0.128E-01 0.001814 0.151E-03 8355.2190
7 -229.404835 0.120E-02 0.128956 0.118E-01 0.001865 0.137E-03 8958.5003
8 -229.405571 0.129E-02 0.136550 0.129E-01 0.001940 0.141E-03 9715.4516
9 -229.405491 0.113E-02 0.136199 0.113E-01 0.001927 0.125E-03 10435.1494
11 -229.405965 0.104E-02 0.140937 0.101E-01 0.001977 0.117E-03 10537.9789
12 -229.405894 0.953E-03 0.140370 0.926E-02 0.001965 0.107E-03 10891.1044
13 -229.405799 0.880E-03 0.139271 0.857E-02 0.001958 0.985E-04 10981.1941
14 -229.405581 0.843E-03 0.136814 0.830E-02 0.001938 0.932E-04 11329.9183
15 -229.405425 0.799E-03 0.135516 0.783E-02 0.001919 0.887E-04 11500.1787
16 -229.405141 0.801E-03 0.132632 0.788E-02 0.001889 0.883E-04 11565.1246
17 -229.405301 0.769E-03 0.134216 0.758E-02 0.001908 0.848E-04 11627.9657
18 -229.405277 0.725E-03 0.133781 0.715E-02 0.001908 0.799E-04 11861.2840
19 -229.405360 0.690E-03 0.134631 0.681E-02 0.001916 0.759E-04 12176.1186
20 -229.405382 0.654E-03 0.134781 0.646E-02 0.001919 0.721E-04 12624.6531
21 -229.405385 0.622E-03 0.134848 0.614E-02 0.001919 0.685E-04 12682.2515
22 -229.405438 0.595E-03 0.135227 0.586E-02 0.001925 0.656E-04 12815.8090
23 -229.405499 0.572E-03 0.135883 0.564E-02 0.001931 0.629E-04 12907.9144
24 -229.405651 0.568E-03 0.137316 0.559E-02 0.001947 0.624E-04 13115.5543
25 -229.405686 0.546E-03 0.137761 0.537E-02 0.001949 0.598E-04 13191.6158
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1037 -229.405075 0.784E-04 0.130944 0.780E-03 0.001891 0.857E-05 38961.0592
1044 -229.405085 0.780E-04 0.131034 0.776E-03 0.001892 0.853E-05 39027.8222
1045 -229.405085 0.780E-04 0.131038 0.775E-03 0.001892 0.852E-05 39053.1382
1047 -229.405089 0.779E-04 0.131099 0.775E-03 0.001893 0.851E-05 39079.2541
1049 -229.405089 0.778E-04 0.131103 0.773E-03 0.001893 0.850E-05 39094.3089
1050 -229.405089 0.777E-04 0.131108 0.772E-03 0.001893 0.849E-05 39112.4068
1051 -229.405090 0.776E-04 0.131114 0.772E-03 0.001893 0.848E-05 39114.0179
1056 -229.405086 0.774E-04 0.131065 0.769E-03 0.001892 0.846E-05 39173.8557
1057 -229.405085 0.773E-04 0.131054 0.769E-03 0.001892 0.846E-05 39198.3743
1058 -229.405084 0.773E-04 0.131039 0.768E-03 0.001892 0.845E-05 39211.4360
1062 -229.405085 0.770E-04 0.131053 0.766E-03 0.001892 0.842E-05 39249.6069
1067 -229.405083 0.768E-04 0.131027 0.764E-03 0.001892 0.839E-05 39329.0025
1072 -229.405082 0.764E-04 0.131019 0.761E-03 0.001892 0.835E-05 39383.2553
1073 -229.405083 0.764E-04 0.131026 0.760E-03 0.001892 0.835E-05 39566.9408
1098 -229.405100 0.758E-04 0.131169 0.753E-03 0.001894 0.829E-05 39572.8145
1099 -229.405096 0.758E-04 0.131135 0.753E-03 0.001894 0.829E-05 39574.5776
1100 -229.405100 0.759E-04 0.131162 0.753E-03 0.001894 0.830E-05 39575.8625
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.894238503402521E-003
-------
.. >>>>> [ RES MEM : 48.562027 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46493.903652 s ] [ CPU TIME: 5027355.409464 s ] <<<<< ..
* Number of generators 83885694
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.562038 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46495.761676 s ] [ CPU TIME: 5027357.267335 s ] <<<<< ..
* Number of selectors 83885694
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9799298509540261
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.38978201
# PT2 -0.01531756 0.00007585
# rPT2 -0.01528860 0.00007571
#
# E+PT2 -229.40509957 0.00007585
# E+rPT2 -229.40507061 0.00007571
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.218596294757969E-003
E = -229.389782010217
Variance = 0.131162428918029 +/- 7.531529307968847E-004
PT norm = 4.352285035935171E-002 +/- 9.531811476284977E-005
PT2 = -1.531755750089045E-002 +/- 7.585001981178374E-005
rPT2 = -1.528859725131400E-002 +/- 7.570661342966307E-005
E+PT2 = -229.405099567717 +/- 7.585001981178374E-005
E+rPT2 = -229.405070607468 +/- 7.570661342966307E-005
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.702019 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46531.175039 s ] [ CPU TIME: 5031095.559808 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 = 161.108229763207
Ven = -858.127741113970
Vee = 238.333367264732
Vecp = 0.000000000000000E+000
T = 229.296362075814
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.702103 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46923.112094 s ] [ CPU TIME: 5081050.668920 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46923.436942 s ] [ CPU TIME: 5081086.276900 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46923.700061 s ] [ CPU TIME: 5081111.293724 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 51.702133 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46924.907991 s ] [ CPU TIME: 5081160.408556 s ] <<<<< ..
* Number of unique alpha determinants 4979242
* Number of unique beta determinants 4966739
* Saved determinants 167772160
.. >>>>> [ RES MEM : 78.197437 GB ] [ VIRT MEM : 88.369118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58094.117748 s ] [ CPU TIME: 5111197.792915 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 128
* Memory(Gb) 161.1357528679073
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3897820102 0.001219 0.456E-03
1 -229.3930725411 0.000934 0.234E-04
2 -229.3931481986 0.000942 0.283E-05
Reference in New Issue Copy Permalink