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Date: 10/12/2020 14:14:44
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Task server running : tcp://172.28.1.91:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045302 s ] [ CPU TIME: 3.056917 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055346 s ] [ CPU TIME: 3.717830 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058529 s ] [ CPU TIME: 3.926996 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060467 s ] [ CPU TIME: 4.054118 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011375 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068050 s ] [ CPU TIME: 4.539382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071456 s ] [ CPU TIME: 4.753986 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076370 s ] [ CPU TIME: 5.031538 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080892 s ] [ CPU TIME: 5.276466 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085503 s ] [ CPU TIME: 5.579841 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086705 s ] [ CPU TIME: 5.661953 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204629 s ] [ CPU TIME: 12.479173 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208316 s ] [ CPU TIME: 12.728617 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212104 s ] [ CPU TIME: 12.984669 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215093 s ] [ CPU TIME: 13.186903 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.679575000000 s
wall time : 4.91472387313843 s ( x 60.5689317821041 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140163 GB ] [ VIRT MEM : 5.206982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.029686 s ] [ CPU TIME: 303.844533 s ] <<<<< ..
Buffers : 34.28730 MB / core
28.57143 % in 5.63641405105591 s 231.925540924072 MB
Molecular integrals provided:
Size of MO map 232.302967071533 MB
Number of MO integrals: 12753429
cpu time : 480.978050000000 s
wall time : 8.18713593482971 s ( x 58.7480229751436 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.197361 s ] [ CPU TIME: 784.908798 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.208284 s ] [ CPU TIME: 785.661198 s ] <<<<< ..
* Number of determinants 41943040
* Dimension of the psi arrays 41943040
Read psi_coef 41943040 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.355766 s ] [ CPU TIME: 2192.022989 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.356382 s ] [ CPU TIME: 2192.023454 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.803532 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.382294 s ] [ CPU TIME: 7357.561167 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.663915 s ] [ CPU TIME: 7370.165913 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.664688 s ] [ CPU TIME: 7370.218362 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.055779 GB ] [ VIRT MEM : 10.205818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.447473 s ] [ CPU TIME: 7501.229643 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.451619 s ] [ CPU TIME: 7501.482764 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.452393 s ] [ CPU TIME: 7501.535312 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.473017 s ] [ CPU TIME: 7502.914387 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.473814 s ] [ CPU TIME: 7502.967644 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.475532 s ] [ CPU TIME: 7503.083221 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.356581 s ] [ CPU TIME: 8081.993767 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.409809 s ] [ CPU TIME: 8085.763367 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.477963 s ] [ CPU TIME: 8090.408866 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.479243 s ] [ CPU TIME: 8090.498163 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.311481 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.491025 s ] [ CPU TIME: 8090.809321 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.311680 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.518847 s ] [ CPU TIME: 8092.752306 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.646605 s ] [ CPU TIME: 1143451.549557 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.705981 s ] [ CPU TIME: 1143451.550580 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.759141 s ] [ CPU TIME: 1143451.552028 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.759409 s ] [ CPU TIME: 1143451.552236 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.832327 s ] [ CPU TIME: 1143451.553489 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.292102 s ] [ CPU TIME: 1143493.013321 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.319690 s ] [ CPU TIME: 1143493.014289 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.349447 s ] [ CPU TIME: 1143493.015508 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.860847 GB ] [ VIRT MEM : 28.461418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17247.334147 s ] [ CPU TIME: 1143493.963149 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.499240 s ] [ CPU TIME: 1143577.549231 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.573474 s ] [ CPU TIME: 1143582.806209 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.610667 s ] [ CPU TIME: 1143585.439855 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.611033 s ] [ CPU TIME: 1143585.465778 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.66508470475674
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989334 0.005144 0.455E-10
2 -193.4336989336 0.005144 0.166E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.798611 GB ] [ VIRT MEM : 76.901634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50971.310067 s ] [ CPU TIME: 3428156.174041 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.861195 GB ] [ VIRT MEM : 28.461674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50973.556356 s ] [ CPU TIME: 3428163.368878 s ] <<<<< ..
* Energy of state 1 -193.4336989336228
* S^2 of state 1 0.5143658971051289E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51545.514150 s ] [ CPU TIME: 3435230.129738 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51545.545895 s ] [ CPU TIME: 3435232.274128 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.541724 s ] [ CPU TIME: 3435660.280771 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.576580 s ] [ CPU TIME: 3435662.752029 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.667928 s ] [ CPU TIME: 3435669.312898 s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4336989336228
.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51594.284026 s ] [ CPU TIME: 3436935.791916 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51594.371292 s ] [ CPU TIME: 3436935.878911 s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42604215
* Number of fragmented tasks 16241
* Number of threads for PT2 72
* Memory (Gb) 27.66306602496654
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 95
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 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 43.162849 GB ] [ VIRT MEM : 49.428196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51728.843607 s ] [ CPU TIME: 3438423.589629 s ] <<<<< ..
3 -193.4989602490 0.141E-02 0.4968747086 0.0088018436 4429.7187
4 -193.4984820088 0.107E-02 0.4907918701 0.0087847234 5289.9250
5 -193.4982106497 0.840E-03 0.4883073490 0.0087531973 6110.0501
6 -193.4982994425 0.678E-03 0.4879398194 0.0087794653 6893.8725
7 -193.4981631207 0.609E-03 0.4874329600 0.0087495624 7593.2415
8 -193.4986133402 0.702E-03 0.4916650539 0.0088040560 8475.3417
9 -193.4984080807 0.645E-03 0.4901623698 0.0087742788 9133.1883
10 -193.4985446615 0.543E-03 0.4918917785 0.0087836573 9283.5139
11 -193.4983583821 0.525E-03 0.4906527165 0.0087542161 9600.5638
12 -193.4984136156 0.489E-03 0.4906342620 0.0087677914 10109.9646
13 -193.4984723426 0.439E-03 0.4918596802 0.0087649694 10374.2479
14 -193.4986405471 0.416E-03 0.4930525039 0.0087889940 10884.9096
15 -193.4987366240 0.399E-03 0.4935104866 0.0088061322 11338.6466
16 -193.4986651836 0.374E-03 0.4927634532 0.0087986843 11398.7033
17 -193.4988063054 0.379E-03 0.4938112505 0.0088169700 11623.8481
18 -193.4985409802 0.432E-03 0.4917495121 0.0087820964 11939.4559
19 -193.4985981485 0.413E-03 0.4921320868 0.0087901828 12467.6229
20 -193.4986977106 0.404E-03 0.4931304091 0.0088010351 13061.0130
21 -193.4985605163 0.412E-03 0.4919483830 0.0087856110 13274.3527
22 -193.4985519721 0.392E-03 0.4919903430 0.0087833960 13510.5372
23 -193.4986858435 0.398E-03 0.4932591625 0.0087982168 13678.9339
24 -193.4985883548 0.408E-03 0.4923233780 0.0087880949 13982.7848
25 -193.4986077951 0.391E-03 0.4927667333 0.0087870738 14217.7479
26 -193.4985320532 0.383E-03 0.4922348684 0.0087769040 14321.3005
27 -193.4985595001 0.337E-03 0.4925139935 0.0087783717 14802.0481
28 -193.4986811235 0.347E-03 0.4935251558 0.0087934721 15278.2372
29 -193.4985763036 0.344E-03 0.4926193848 0.0087802777 15747.3136
30 -193.4986849614 0.350E-03 0.4934920075 0.0087949837 16158.2947
31 -193.4986936327 0.338E-03 0.4935900221 0.0087957962 16364.0687
32 -193.4986196794 0.336E-03 0.4929432461 0.0087868507 16771.6039
33 -193.4986515986 0.320E-03 0.4931650203 0.0087914307 16930.5700
34 -193.4986234636 0.312E-03 0.4928921035 0.0087890217 17395.6807
35 -193.4986221652 0.297E-03 0.4930237698 0.0087866067 17623.5447
36 -193.4985941262 0.290E-03 0.4926982207 0.0087841246 17811.6578
37 -193.4986852046 0.293E-03 0.4934362426 0.0087967047 18043.9238
38 -193.4986480676 0.287E-03 0.4931570670 0.0087914774 18428.3960
40 -193.4984764801 0.287E-03 0.4915952361 0.0087716821 18511.3917
41 -193.4984843023 0.280E-03 0.4919073666 0.0087692579 18864.7606
42 -193.4984840599 0.274E-03 0.4919316985 0.0087690296 19186.8245
43 -193.4985804583 0.284E-03 0.4927775856 0.0087809336 19516.9116
44 -193.4985814852 0.271E-03 0.4927290600 0.0087818359 19900.4826
45 -193.4985844180 0.265E-03 0.4927860832 0.0087816334 19912.8989
46 -193.4986476254 0.245E-03 0.4932476128 0.0087909484 20204.5135
47 -193.4986441574 0.240E-03 0.4931900407 0.0087912745 20329.7209
48 -193.4986076629 0.237E-03 0.4927588061 0.0087888493 20749.1433
50 -193.4985375818 0.239E-03 0.4919491608 0.0087843010 20914.0168
51 -193.4985103023 0.235E-03 0.4917093208 0.0087807691 21154.9657
52 -193.4984707838 0.234E-03 0.4913538700 0.0087764468 21253.5085
53 -193.4984836042 0.230E-03 0.4914868123 0.0087775756 21416.8383
54 -193.4984925168 0.229E-03 0.4915323008 0.0087787928 21625.2052
55 -193.4984833182 0.225E-03 0.4914648008 0.0087773159 21842.2162
56 -193.4984995151 0.221E-03 0.4915561435 0.0087797931 22067.3536
58 -193.4984787351 0.214E-03 0.4914228371 0.0087764189 22251.3138
59 -193.4984832673 0.210E-03 0.4915959462 0.0087749184 22399.0084
60 -193.4985822829 0.215E-03 0.4924582193 0.0087872560 22673.5867
62 -193.4985752420 0.212E-03 0.4923015384 0.0087877256 22706.4106
63 -193.4986085179 0.211E-03 0.4926552123 0.0087906549 23046.8656
64 -193.4986060988 0.208E-03 0.4925967753 0.0087911218 23108.8376
65 -193.4985935736 0.205E-03 0.4925559530 0.0087890502 23300.3037
68 -193.4985162399 0.201E-03 0.4917847237 0.0087809623 23391.2363
69 -193.4985097296 0.197E-03 0.4917973059 0.0087791664 23549.1799
70 -193.4985582184 0.200E-03 0.4922099408 0.0087853504 23585.9969
71 -193.4986098816 0.204E-03 0.4926411658 0.0087918980 23809.9720
72 -193.4986357624 0.203E-03 0.4929564411 0.0087938220 23923.3379
74 -193.4985626095 0.204E-03 0.4923969993 0.0087836773 24159.6345
75 -193.4985601986 0.201E-03 0.4923014977 0.0087847191 24228.0230
76 -193.4985322511 0.201E-03 0.4920489087 0.0087816889 24299.8479
77 -193.4985034043 0.200E-03 0.4917780560 0.0087781558 24555.7826
78 -193.4985149644 0.198E-03 0.4918937436 0.0087792334 24667.3497
79 -193.4984817483 0.193E-03 0.4915478113 0.0087761826 24704.4210
80 -193.4984804360 0.190E-03 0.4915516187 0.0087758084 24911.3997
81 -193.4984688077 0.188E-03 0.4914099812 0.0087751180 24978.1647
82 -193.4984790845 0.186E-03 0.4915107095 0.0087762912 25127.0329
83 -193.4984776559 0.184E-03 0.4915141695 0.0087758342 25178.6193
84 -193.4984612205 0.182E-03 0.4913382561 0.0087744955 25329.0837
85 -193.4984537437 0.180E-03 0.4912299849 0.0087740499 25466.4000
86 -193.4985177545 0.189E-03 0.4919091185 0.0087802710 25725.6620
87 -193.4984975974 0.188E-03 0.4917135566 0.0087780481 25783.8637
88 -193.4984894455 0.186E-03 0.4916033484 0.0087777318 25796.4429
89 -193.4984970447 0.184E-03 0.4916789369 0.0087786387 25896.0836
90 -193.4985411185 0.185E-03 0.4920214087 0.0087845492 25961.0526
91 -193.4985563093 0.184E-03 0.4921839595 0.0087858550 26136.8247
92 -193.4985331302 0.183E-03 0.4919548641 0.0087833438 26281.8580
93 -193.4985363481 0.181E-03 0.4919688989 0.0087839979 26427.1060
95 -193.4985190920 0.178E-03 0.4918345880 0.0087817073 26485.0734
96 -193.4985437136 0.178E-03 0.4921116762 0.0087837043 26717.4884
97 -193.4985166755 0.178E-03 0.4918976545 0.0087801426 26795.9656
98 -193.4985312659 0.171E-03 0.4920635482 0.0087813957 26916.7389
100 -193.4985190495 0.167E-03 0.4919277062 0.0087807029 27006.5324
101 -193.4985203853 0.166E-03 0.4919386450 0.0087810391 27079.9366
103 -193.4985256299 0.163E-03 0.4920524238 0.0087805929 27299.8602
104 -193.4985160131 0.161E-03 0.4919569212 0.0087794296 27435.4458
105 -193.4985402971 0.162E-03 0.4921397088 0.0087826417 27660.5221
107 -193.4985380213 0.159E-03 0.4920920301 0.0087825346 27741.2978
108 -193.4985552136 0.158E-03 0.4922904760 0.0087838651 27765.7517
109 -193.4985556385 0.157E-03 0.4922920467 0.0087840452 27854.1817
110 -193.4985767781 0.159E-03 0.4925801282 0.0087848946 28032.3900
111 -193.4986081214 0.161E-03 0.4929431725 0.0087876248 28108.7384
112 -193.4986020986 0.159E-03 0.4929322207 0.0087862228 28196.7448
113 -193.4986034427 0.158E-03 0.4929341459 0.0087865596 28337.1795
114 -193.4985986937 0.156E-03 0.4929180926 0.0087855740 28532.0407
115 -193.4986065335 0.155E-03 0.4930455582 0.0087856048 28623.3858
116 -193.4986049535 0.154E-03 0.4930314588 0.0087853328 28633.7198
117 -193.4986130293 0.153E-03 0.4931205985 0.0087860413 28695.3380
118 -193.4986292642 0.152E-03 0.4932281447 0.0087884718 28792.3741
119 -193.4986307651 0.151E-03 0.4932711348 0.0087883216 28921.7517
120 -193.4986331520 0.150E-03 0.4932430994 0.0087893294 29004.3469
121 -193.4986180663 0.149E-03 0.4930744107 0.0087881190 29012.3327
122 -193.4986514401 0.146E-03 0.4932733428 0.0087936359 29144.5560
123 -193.4986217194 0.148E-03 0.4930138976 0.0087900174 29342.4631
124 -193.4986042020 0.148E-03 0.4928590508 0.0087879246 29507.0429
125 -193.4986107515 0.147E-03 0.4929520698 0.0087880520 29720.5708
126 -193.4986195023 0.146E-03 0.4930673387 0.0087885049 29826.2202
127 -193.4986190460 0.145E-03 0.4930388901 0.0087886642 29888.2720
128 -193.4986203454 0.144E-03 0.4930390157 0.0087890428 30031.7217
129 -193.4985986743 0.144E-03 0.4928387023 0.0087865908 30094.1641
131 -193.4985823593 0.143E-03 0.4926700201 0.0087848882 30255.7038
132 -193.4985783220 0.142E-03 0.4926615390 0.0087840495 30280.9901
133 -193.4985053607 0.136E-03 0.4920959202 0.0087739128 30336.4687
134 -193.4984902455 0.136E-03 0.4919599421 0.0087721880 30432.9276
135 -193.4984793877 0.136E-03 0.4918790411 0.0087707744 30528.5390
136 -193.4984845607 0.135E-03 0.4919420644 0.0087711047 30664.5402
137 -193.4985059280 0.135E-03 0.4921612849 0.0087731703 30844.9687
138 -193.4985303950 0.137E-03 0.4924207728 0.0087755713 30951.7036
139 -193.4985412556 0.136E-03 0.4924875099 0.0087772362 31028.9906
140 -193.4985603539 0.136E-03 0.4926822992 0.0087792402 31035.5074
141 -193.4985494232 0.136E-03 0.4925764130 0.0087780531 31160.8877
142 -193.4985782484 0.138E-03 0.4927973250 0.0087817349 31251.7457
143 -193.4985706957 0.137E-03 0.4927188543 0.0087810100 31478.3943
144 -193.4985405154 0.136E-03 0.4924439409 0.0087778533 31536.5379
145 -193.4985286279 0.135E-03 0.4923323557 0.0087764973 31538.4560
146 -193.4985333945 0.135E-03 0.4924132892 0.0087765145 31657.0347
147 -193.4985358235 0.134E-03 0.4924356236 0.0087770126 31848.6007
148 -193.4985423500 0.133E-03 0.4924884025 0.0087777277 31946.7727
149 -193.4985235645 0.133E-03 0.4923001217 0.0087758900 32104.9617
150 -193.4985190777 0.133E-03 0.4922329726 0.0087756920 32149.4060
151 -193.4985164157 0.132E-03 0.4921914421 0.0087757006 32252.0910
152 -193.4985018506 0.132E-03 0.4920714399 0.0087739662 32460.3684
153 -193.4985049759 0.131E-03 0.4920837483 0.0087746778 32522.5261
154 -193.4985034799 0.130E-03 0.4921087280 0.0087740136 32752.5527
155 -193.4984942109 0.129E-03 0.4920451748 0.0087726423 32928.7413
156 -193.4985113402 0.130E-03 0.4921776171 0.0087748428 33040.3898
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84780.649944 s ] [ CPU TIME: 5703051.969953 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84780.741786 s ] [ CPU TIME: 5703052.060738 s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9068357794834950
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43369893
# PT2 -0.06481241 0.00012973
# rPT2 -0.06424863 0.00012860
#
# E+PT2 -193.49851134 0.00012973
# E+rPT2 -193.49794757 0.00012860
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.143658971051289E-003
E = -193.433698933623
Variance = 0.492177617060885
PT norm = 9.367413113475276E-002
PT2 = -6.481240658517587E-002
rPT2 = -6.424863491090077E-002
E+PT2 = -193.498511340208 +/- 1.297318072095972E-004
E+rPT2 = -193.497947568534 +/- 1.286033331718191E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.992859 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84803.442535 s ] [ CPU TIME: 5704263.940493 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 = 156.890015661540
Ven = -762.965365248794
Vee = 219.385653161029
Vecp = 0.000000000000000E+000
T = 193.255997492601
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993176 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.146210 s ] [ CPU TIME: 5734404.491038 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993179 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.207223 s ] [ CPU TIME: 5734408.804977 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993191 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.222728 s ] [ CPU TIME: 5734409.895028 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.993202 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.291134 s ] [ CPU TIME: 5734414.716465 s ] <<<<< ..
* Number of unique beta determinants 4545664
* Number of unique alpha determinants 4586768
.. >>>>> [ RES MEM : 46.824612 GB ] [ VIRT MEM : 56.207012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156907.197982 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886057
* Number of threads for diagonalization 72
* Memory(Gb) 124.8001186437905
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989341 0.005144 0.967E-03
2 -193.4415223408 0.006601 0.171E-03
3 -193.4418079976 0.006896 0.244E-04
4 -193.4418516121 0.007014 0.140E-05
5 -193.4418578091 0.007033 0.219E-06
6 -193.4418590820 0.007034 0.590E-07
7 -193.4418594076 0.007036 0.160E-07
8 -193.4418594956 0.007037 0.446E-08
9 -193.4418595183 0.007037 0.109E-08
10 -193.4418595237 0.007037 0.248E-09

23074
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Date: 10/12/2020 14:14:50
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Task server running : tcp://172.28.0.41:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004868 s ] [ CPU TIME: 0.405883 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006838 s ] [ CPU TIME: 0.533433 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009979 s ] [ CPU TIME: 0.739062 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011757 s ] [ CPU TIME: 0.856046 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018086 s ] [ CPU TIME: 1.258824 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011372 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021385 s ] [ CPU TIME: 1.467802 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026037 s ] [ CPU TIME: 1.735690 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030214 s ] [ CPU TIME: 1.975555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034386 s ] [ CPU TIME: 2.253372 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035427 s ] [ CPU TIME: 2.324674 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074805 s ] [ CPU TIME: 4.440977 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013226 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078550 s ] [ CPU TIME: 4.680482 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082034 s ] [ CPU TIME: 4.904113 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084827 s ] [ CPU TIME: 5.084073 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 262.484383000000 s
wall time : 4.11896085739136 s ( x 63.7258745804732 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087101 GB ] [ VIRT MEM : 5.138611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.175567 s ] [ CPU TIME: 265.185583 s ] <<<<< ..
Buffers : 25.31765 MB / core
21.05263 % in 3.65579390525818 s 92.8125686645508 MB
Molecular integrals provided:
Size of MO map 92.9795761108398 MB
Number of MO integrals: 4856551
cpu time : 289.419754000000 s
wall time : 4.32140994071960 s ( x 66.9734549534094 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.478618 s ] [ CPU TIME: 554.410520 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.480697 s ] [ CPU TIME: 554.556579 s ] <<<<< ..
* Number of determinants 41915805
* Dimension of the psi arrays 41915805
Read psi_coef 41915805 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.948118 s ] [ CPU TIME: 1692.191650 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.948736 s ] [ CPU TIME: 1692.192095 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.773571 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.033603 s ] [ CPU TIME: 6046.443711 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.128622 s ] [ CPU TIME: 6049.604873 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.129459 s ] [ CPU TIME: 6049.662210 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.020267 GB ] [ VIRT MEM : 10.153156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.196347 s ] [ CPU TIME: 6189.353912 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.199508 s ] [ CPU TIME: 6189.563694 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.200356 s ] [ CPU TIME: 6189.624400 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.211643 s ] [ CPU TIME: 6190.424089 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.212432 s ] [ CPU TIME: 6190.481227 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.223758 s ] [ CPU TIME: 6191.283494 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.694343 s ] [ CPU TIME: 6775.476406 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.731965 s ] [ CPU TIME: 6778.141609 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.799513 s ] [ CPU TIME: 6782.853218 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.800947 s ] [ CPU TIME: 6782.954602 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.267803 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.873838 s ] [ CPU TIME: 6786.992503 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.267979 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.980827 s ] [ CPU TIME: 6794.568890 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.964208 s ] [ CPU TIME: 1091979.942515 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.998519 s ] [ CPU TIME: 1091979.943606 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.058004 s ] [ CPU TIME: 1091979.945213 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.058272 s ] [ CPU TIME: 1091979.945420 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.125757 s ] [ CPU TIME: 1091979.946652 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.600215 s ] [ CPU TIME: 1092020.726630 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.666909 s ] [ CPU TIME: 1092020.727495 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.702270 s ] [ CPU TIME: 1092020.728733 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.526844 GB ] [ VIRT MEM : 28.610237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16485.686047 s ] [ CPU TIME: 1092021.674671 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.816284 s ] [ CPU TIME: 1092102.810306 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.941541 s ] [ CPU TIME: 1092111.681885 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.977835 s ] [ CPU TIME: 1092114.253094 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.978186 s ] [ CPU TIME: 1092114.278474 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41915805
* Number of threads for diagonalization 72
* Memory(Gb) 64.97600493952632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5028784527 0.005424 0.354E-10
2 -225.5028784529 0.005424 0.123E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.445084 GB ] [ VIRT MEM : 77.050140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48361.073885 s ] [ CPU TIME: 3246406.200964 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.524654 GB ] [ VIRT MEM : 28.642406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48363.266164 s ] [ CPU TIME: 3246411.989623 s ] <<<<< ..
* Energy of state 1 -225.5028784528848
* S^2 of state 1 0.5424154144004736E-02
* Saved determinants 41915805
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48873.982060 s ] [ CPU TIME: 3252120.379164 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48874.040206 s ] [ CPU TIME: 3252120.380051 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48893.917345 s ] [ CPU TIME: 3252565.605052 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48893.941543 s ] [ CPU TIME: 3252567.321592 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48894.032711 s ] [ CPU TIME: 3252573.869409 s ] <<<<< ..
* Number of selectors 41895245
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5028784528848
.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48922.509096 s ] [ CPU TIME: 3253768.116474 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48922.596067 s ] [ CPU TIME: 3253768.203174 s ] <<<<< ..
* Number of selectors 41895245
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42365577
* Number of fragmented tasks 9074
* Number of threads for PT2 72
* Memory (Gb) 22.30574993472546
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* 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 inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 40.158226 GB ] [ VIRT MEM : 46.711609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49061.952031 s ] [ CPU TIME: 3255177.353299 s ] <<<<< ..
3 -225.5685448306 0.112E-02 0.5338370262 0.0083352222 3783.0864
4 -225.5690293760 0.835E-03 0.5389396151 0.0083758828 4470.9012
5 -225.5694652945 0.815E-03 0.5429502906 0.0084303981 5096.6685
6 -225.5694488151 0.706E-03 0.5422195892 0.0084327365 5788.7691
7 -225.5696866603 0.686E-03 0.5443937524 0.0084577307 6342.9629
8 -225.5695726325 0.602E-03 0.5444737420 0.0084343128 6958.3678
9 -225.5701934351 0.861E-03 0.5502869240 0.0085057394 7607.2001
10 -225.5704074115 0.734E-03 0.5508720115 0.0085480285 7883.0839
12 -225.5702386326 0.605E-03 0.5485802787 0.0085375804 8196.6538
13 -225.5703130177 0.560E-03 0.5490915992 0.0085490092 8453.8012
14 -225.5700983616 0.562E-03 0.5472938781 0.0085211645 8732.5200
15 -225.5699671760 0.546E-03 0.5454143622 0.0085139805 9128.0940
17 -225.5699576504 0.639E-03 0.5457440468 0.0085095482 9178.8640
18 -225.5701921156 0.647E-03 0.5479536118 0.0085370120 9418.3412
19 -225.5702263620 0.621E-03 0.5484402408 0.0085392374 9866.0702
20 -225.5701132571 0.595E-03 0.5472944195 0.0085287935 10269.4568
21 -225.5702067421 0.573E-03 0.5483460956 0.0085386135 10569.8710
23 -225.5704297111 0.554E-03 0.5503291821 0.0085639341 10678.1252
24 -225.5704510240 0.530E-03 0.5506144649 0.0085654188 10870.2391
25 -225.5703160629 0.526E-03 0.5489472218 0.0085554153 11288.6823
26 -225.5701762323 0.514E-03 0.5475286171 0.0085415919 11303.9941
27 -225.5700842948 0.503E-03 0.5467142418 0.0085298674 11446.8064
28 -225.5699839292 0.495E-03 0.5454882844 0.0085229401 11831.7709
29 -225.5699009714 0.486E-03 0.5439963396 0.0085232960 12164.3564
30 -225.5697857976 0.483E-03 0.5428247888 0.0085121671 12554.2425
31 -225.5698033540 0.449E-03 0.5432327468 0.0085099692 12617.3546
32 -225.5698537359 0.438E-03 0.5437090315 0.0085151989 12940.6066
33 -225.5697998999 0.427E-03 0.5430122386 0.0085121425 13081.2100
34 -225.5697930109 0.412E-03 0.5429385058 0.0085115762 13552.9737
36 -225.5695792186 0.411E-03 0.5409822885 0.0084873875 13613.6786
37 -225.5694816830 0.412E-03 0.5399190818 0.0084784983 13741.5280
38 -225.5694404799 0.396E-03 0.5396781795 0.0084716642 13926.1381
39 -225.5694879433 0.388E-03 0.5400034845 0.0084777763 14106.6060
41 -225.5696300259 0.382E-03 0.5415504491 0.0084897093 14345.6610
42 -225.5696458412 0.373E-03 0.5417880900 0.0084904960 14595.0791
43 -225.5696178088 0.365E-03 0.5415993991 0.0084858006 14864.5049
44 -225.5697229701 0.366E-03 0.5428303193 0.0084943271 15282.1120
45 -225.5696801869 0.361E-03 0.5424387410 0.0084893219 15285.5600
46 -225.5696395098 0.357E-03 0.5420661259 0.0084846869 15336.1002
48 -225.5696812649 0.348E-03 0.5425960967 0.0084875454 15694.9256
50 -225.5697422854 0.337E-03 0.5431076234 0.0084948546 15741.6599
51 -225.5697324500 0.331E-03 0.5430149375 0.0084932656 15832.8938
52 -225.5697567042 0.320E-03 0.5432924430 0.0084949142 15983.1063
53 -225.5697436890 0.314E-03 0.5431875546 0.0084931288 16200.3605
55 -225.5697238972 0.303E-03 0.5429332924 0.0084917505 16299.5467
56 -225.5696785169 0.301E-03 0.5424621686 0.0084872660 16334.7245
58 -225.5696307916 0.288E-03 0.5420853904 0.0084809631 16506.0842
59 -225.5696159464 0.283E-03 0.5419510686 0.0084792250 16532.3401
60 -225.5696770585 0.285E-03 0.5425959884 0.0084854171 16611.1539
61 -225.5696075011 0.278E-03 0.5421510048 0.0084750196 16638.9600
62 -225.5695857065 0.275E-03 0.5419041103 0.0084733255 16718.3850
63 -225.5696425026 0.276E-03 0.5425304661 0.0084786740 16893.1140
65 -225.5696532347 0.268E-03 0.5426944780 0.0084787815 16975.2600
67 -225.5696693681 0.262E-03 0.5427200469 0.0084820290 17013.6161
68 -225.5696398121 0.260E-03 0.5423530926 0.0084802258 17071.0683
69 -225.5696421855 0.256E-03 0.5423990986 0.0084803596 17199.6720
70 -225.5696965086 0.259E-03 0.5429311834 0.0084862448 17274.9192
71 -225.5696817541 0.255E-03 0.5427408028 0.0084852082 17344.2621
73 -225.5696615738 0.249E-03 0.5424446425 0.0084840711 17427.8061
74 -225.5696818479 0.248E-03 0.5427467144 0.0084849931 17532.2953
75 -225.5696620491 0.245E-03 0.5425612376 0.0084827910 17605.7663
76 -225.5696747591 0.242E-03 0.5427040409 0.0084842620 17678.3631
77 -225.5696633374 0.239E-03 0.5425328920 0.0084837771 17820.4142
78 -225.5696512053 0.236E-03 0.5424118107 0.0084825750 17918.1809
80 -225.5696720553 0.232E-03 0.5425473039 0.0084857263 18064.3800
81 -225.5696725212 0.229E-03 0.5425614187 0.0084857094 18101.1029
82 -225.5696805604 0.226E-03 0.5426538681 0.0084865884 18329.4639
84 -225.5696587156 0.227E-03 0.5423232407 0.0084856791 18366.8798
85 -225.5696460408 0.225E-03 0.5422186430 0.0084844016 18408.0058
86 -225.5696190806 0.224E-03 0.5419273007 0.0084818878 18567.1620
87 -225.5696488857 0.223E-03 0.5422271088 0.0084848797 18591.6224
89 -225.5696056361 0.216E-03 0.5417199561 0.0084812736 18668.8772
90 -225.5696111582 0.213E-03 0.5417969680 0.0084814747 18723.7200
91 -225.5696200712 0.211E-03 0.5419779730 0.0084813431 18868.7953
92 -225.5696013595 0.210E-03 0.5417751610 0.0084796018 18938.5890
93 -225.5696148506 0.205E-03 0.5420175265 0.0084791489 18997.3508
94 -225.5696059450 0.203E-03 0.5418602025 0.0084790898 19002.0580
95 -225.5696050631 0.201E-03 0.5418493083 0.0084789836 19034.4420
96 -225.5696038419 0.199E-03 0.5418226034 0.0084790864 19170.1870
97 -225.5695911884 0.197E-03 0.5416384958 0.0084785449 19255.0051
98 -225.5695988791 0.196E-03 0.5417205958 0.0084793758 19318.0456
100 -225.5695505872 0.195E-03 0.5412407246 0.0084744357 19377.4420
101 -225.5695532476 0.193E-03 0.5412462258 0.0084749622 19434.1321
103 -225.5695338899 0.190E-03 0.5410236908 0.0084734238 19540.3009
104 -225.5695117049 0.189E-03 0.5408022219 0.0084711899 19689.1369
105 -225.5695028645 0.188E-03 0.5406638083 0.0084707822 19818.5133
107 -225.5695024986 0.191E-03 0.5405818177 0.0084719244 19857.8044
109 -225.5694722192 0.189E-03 0.5402551745 0.0084691091 19934.0182
110 -225.5694600494 0.187E-03 0.5401513311 0.0084675932 19970.6925
111 -225.5694528774 0.186E-03 0.5400693146 0.0084669994 20127.8900
113 -225.5694836344 0.184E-03 0.5404227917 0.0084695073 20194.1176
114 -225.5694791741 0.183E-03 0.5403906609 0.0084688462 20284.2090
115 -225.5694987349 0.182E-03 0.5406191787 0.0084704798 20327.3721
116 -225.5694688762 0.184E-03 0.5402364116 0.0084686034 20347.6155
117 -225.5694480176 0.183E-03 0.5399925785 0.0084669768 20387.9879
118 -225.5694577585 0.182E-03 0.5400865349 0.0084678952 20444.9196
120 -225.5694425156 0.179E-03 0.5399342588 0.0084664508 20555.6455
121 -225.5694364813 0.178E-03 0.5398634547 0.0084659455 20561.6843
122 -225.5694199191 0.177E-03 0.5396926441 0.0084643144 20674.5384
123 -225.5694154642 0.176E-03 0.5396269585 0.0084641242 20799.8141
124 -225.5694208470 0.174E-03 0.5397681252 0.0084632756 20895.3719
125 -225.5694300166 0.173E-03 0.5398469766 0.0084642432 21032.5929
126 -225.5694512676 0.173E-03 0.5400433430 0.0084667378 21118.3795
127 -225.5694586606 0.171E-03 0.5401348648 0.0084672608 21129.7990
128 -225.5694559376 0.170E-03 0.5401070475 0.0084669678 21230.9190
129 -225.5694649060 0.169E-03 0.5401942728 0.0084679472 21281.1877
131 -225.5694668427 0.165E-03 0.5401689552 0.0084687173 21428.4410
134 -225.5694888713 0.162E-03 0.5404580152 0.0084704349 21501.6301
135 -225.5694791283 0.161E-03 0.5403787004 0.0084691550 21557.7629
136 -225.5694721830 0.160E-03 0.5402827954 0.0084687608 21640.4519
137 -225.5694555684 0.160E-03 0.5401203956 0.0084669120 21748.4688
138 -225.5694618606 0.159E-03 0.5401661637 0.0084678605 21845.0061
139 -225.5694598553 0.157E-03 0.5401507694 0.0084675391 21857.3306
141 -225.5694520627 0.157E-03 0.5400672961 0.0084667500 21932.1189
142 -225.5694684149 0.157E-03 0.5402675838 0.0084680035 22024.6061
143 -225.5694558815 0.156E-03 0.5401839724 0.0084663795 22133.9010
144 -225.5694385304 0.156E-03 0.5399646249 0.0084652002 22152.6731
145 -225.5694355582 0.155E-03 0.5399210913 0.0084650432 22228.6735
146 -225.5694458072 0.154E-03 0.5400067214 0.0084663266 22242.0902
147 -225.5694310477 0.154E-03 0.5398484883 0.0084649724 22381.8590
148 -225.5694013097 0.154E-03 0.5395719546 0.0084618631 22388.8490
149 -225.5694004856 0.153E-03 0.5395739255 0.0084617114 22472.2620
150 -225.5693961447 0.152E-03 0.5395303827 0.0084612920 22494.7122
151 -225.5694098940 0.151E-03 0.5396657048 0.0084627336 22561.6100
152 -225.5694065599 0.150E-03 0.5396436575 0.0084621724 22696.2439
153 -225.5693938232 0.150E-03 0.5395175643 0.0084608682 22783.4124
154 -225.5693979801 0.149E-03 0.5395819946 0.0084610473 22847.8340
155 -225.5693945108 0.148E-03 0.5395780085 0.0084604312 22981.6680
156 -225.5694106530 0.148E-03 0.5397508422 0.0084617594 22998.0619
157 -225.5693989110 0.147E-03 0.5396277918 0.0084605860 23113.4840
158 -225.5693871687 0.147E-03 0.5394930807 0.0084595615 23124.1888
159 -225.5693910299 0.146E-03 0.5395284535 0.0084599424 23248.4801
160 -225.5693874788 0.145E-03 0.5395013222 0.0084595257 23253.1374
161 -225.5693793772 0.144E-03 0.5394069172 0.0084588264 23293.0229
162 -225.5693745645 0.143E-03 0.5393731241 0.0084582273 23322.4830
163 -225.5694020276 0.141E-03 0.5396457556 0.0084608222 23446.1443
165 -225.5694197475 0.141E-03 0.5398298727 0.0084626068 23598.6769
167 -225.5694106706 0.139E-03 0.5397571772 0.0084615084 23604.5149
168 -225.5694186944 0.139E-03 0.5398429560 0.0084622909 23618.8694
169 -225.5694253377 0.138E-03 0.5399072424 0.0084630147 23726.2088
170 -225.5694137323 0.138E-03 0.5397795769 0.0084619935 23824.2610
171 -225.5694000777 0.138E-03 0.5396095352 0.0084611351 23899.2328
172 -225.5694100658 0.138E-03 0.5397171473 0.0084620482 23977.1559
173 -225.5694036814 0.137E-03 0.5396445860 0.0084615072 24021.4586
174 -225.5693971837 0.136E-03 0.5395980970 0.0084607288 24103.4659
175 -225.5693944003 0.136E-03 0.5395946299 0.0084602069 24163.0430
176 -225.5693970369 0.135E-03 0.5396092435 0.0084605783 24200.6410
177 -225.5693831682 0.135E-03 0.5394574601 0.0084592692 24273.6350
179 -225.5694113534 0.137E-03 0.5397492056 0.0084620821 24279.1119
180 -225.5694155501 0.136E-03 0.5397896966 0.0084625228 24310.5999
181 -225.5694092538 0.135E-03 0.5397303653 0.0084618382 24444.7509
182 -225.5694047874 0.134E-03 0.5396315937 0.0084623181 24523.0789
184 -225.5693870718 0.133E-03 0.5394534603 0.0084605690 24533.8459
185 -225.5693979684 0.133E-03 0.5395533279 0.0084617864 24537.9480
186 -225.5694199389 0.134E-03 0.5397980125 0.0084637416 24650.9105
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73730.883355 s ] [ CPU TIME: 4970565.047795 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73730.974551 s ] [ CPU TIME: 4970565.138134 s ] <<<<< ..
* Number of selectors 41895245
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9100475240767857
Summary at N_det = 41915805
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50287845
# PT2 -0.06653874 0.00013327
# rPT2 -0.06598033 0.00013215
#
# E+PT2 -225.56941719 0.00013327
# E+rPT2 -225.56885878 0.00013215
# ============ =============================
N_det = 41915805
N_states = 1
* State 1
< S^2 > = 5.424154144004736E-003
E = -225.502878452885
Variance = 0.539792390429453
PT norm = 9.199612171591501E-002
PT2 = -6.653873723743259E-002
rPT2 = -6.598032683396060E-002
E+PT2 = -225.569417190122 +/- 1.332670503989402E-004
E+rPT2 = -225.568858779719 +/- 1.321486386214933E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.442501 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73752.742312 s ] [ CPU TIME: 4971713.110995 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 = 163.504349721064
Ven = -853.041384601293
Vee = 238.778765038856
Vecp = 0.000000000000000E+000
T = 225.255391388488
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442814 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.141032 s ] [ CPU TIME: 5001041.902113 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442825 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.165972 s ] [ CPU TIME: 5001043.661221 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442837 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.174797 s ] [ CPU TIME: 5001044.278621 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.442848 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.244685 s ] [ CPU TIME: 5001049.204922 s ] <<<<< ..
* Number of unique beta determinants 4653206
* Number of unique alpha determinants 4698915
.. >>>>> [ RES MEM : 45.662731 GB ] [ VIRT MEM : 55.620487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144890.806095 s ] [ CPU TIME: 9784202.287191 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83647002
* Number of threads for diagonalization 72
* Memory(Gb) 124.8143827468157
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5027280504 0.005480 0.890E-03
2 -225.5102977384 0.006803 0.146E-03
3 -225.5105861283 0.007085 0.220E-04
4 -225.5106274501 0.007185 0.149E-05
5 -225.5106334456 0.007196 0.212E-06
6 -225.5106346456 0.007195 0.536E-07
7 -225.5106349466 0.007195 0.122E-07
8 -225.5106350168 0.007195 0.320E-08
9 -225.5106350342 0.007195 0.798E-09
10 -225.5106350385 0.007195 0.185E-09

6
imidazole/cc-pvdz/run_restart.sh
View File

@ -1,6 +1,6 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -N 10 # 1 noeud
#SBATCH -n 10 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
@ -14,4 +14,4 @@ qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out
qp srun fci > ${INPUT}.restart2.nofci.out

22139
imidazole/cc-pvdz/slurm-511939.out Normal file
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File diff suppressed because it is too large Load Diff

1
pyrazine/cc-pvdz/pyrazine.localized.nofci.out
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@ -4770,3 +4770,4 @@ Iter Energy S^2 Residual
4 -263.4492127027 0.007236 0.136E-05
5 -263.4492200892 0.007245 0.259E-06
6 -263.4492218088 0.007246 0.754E-07
7 -263.4492222994 0.007248 0.205E-07

708
pyrazine/cc-pvdz/pyrazine.restart.nofci.out Normal file
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@ -0,0 +1,708 @@
Date: 11/12/2020 13:00:20
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine.restart
Task server running : tcp://172.28.0.147:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104467 s ] [ CPU TIME: 8.793197 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109987 s ] [ CPU TIME: 9.172866 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113189 s ] [ CPU TIME: 9.385068 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115147 s ] [ CPU TIME: 9.518761 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139255 s ] [ CPU TIME: 11.141018 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142408 s ] [ CPU TIME: 11.350099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147610 s ] [ CPU TIME: 11.665164 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152285 s ] [ CPU TIME: 11.943781 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156709 s ] [ CPU TIME: 12.239083 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157865 s ] [ CPU TIME: 12.318284 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266906 s ] [ CPU TIME: 18.609397 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270489 s ] [ CPU TIME: 18.841768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274019 s ] [ CPU TIME: 19.069796 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.276868 s ] [ CPU TIME: 19.253754 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 367.789823000000 s
wall time : 5.88045382499695 s ( x 62.5444623740738 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129051 GB ] [ VIRT MEM : 5.191460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.066620 s ] [ CPU TIME: 380.614968 s ] <<<<< ..
Buffers : 39.22267 MB / core
14.54545 % in 5.83958506584167 s 238.747535705566 MB
Molecular integrals provided:
Size of MO map 238.747535705566 MB
Number of MO integrals: 14908530
cpu time : 504.836069000000 s
wall time : 8.65804696083069 s ( x 58.3083080149480 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.699493 s ] [ CPU TIME: 885.144141 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.736252 s ] [ CPU TIME: 887.676210 s ] <<<<< ..
* Number of determinants 41943040
* Dimension of the psi arrays 41943040
Read psi_coef 41943040 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.625895 s ] [ CPU TIME: 2167.207076 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.626535 s ] [ CPU TIME: 2167.207546 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.740788 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.805537 s ] [ CPU TIME: 7140.394019 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.850130 s ] [ CPU TIME: 7141.858132 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.851143 s ] [ CPU TIME: 7141.925722 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.993160 GB ] [ VIRT MEM : 10.129601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.823543 s ] [ CPU TIME: 7275.686956 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.827846 s ] [ CPU TIME: 7275.976071 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.828615 s ] [ CPU TIME: 7276.031359 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.845718 s ] [ CPU TIME: 7277.243072 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.846441 s ] [ CPU TIME: 7277.294853 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.860655 s ] [ CPU TIME: 7278.300804 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3356865
* Number of unique alpha determinants 3358355
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.188239 s ] [ CPU TIME: 7852.062903 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.213053 s ] [ CPU TIME: 7853.821374 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.269169 s ] [ CPU TIME: 7857.697729 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.269997 s ] [ CPU TIME: 7857.755804 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.302147 s ] [ CPU TIME: 7858.773219 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.314768 s ] [ CPU TIME: 7859.642841 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.554106 s ] [ CPU TIME: 1145600.523606 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.591272 s ] [ CPU TIME: 1145600.524518 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.640093 s ] [ CPU TIME: 1145600.525457 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.640362 s ] [ CPU TIME: 1145600.525667 s ] <<<<< ..
* Nuclear repulsion energy 209.0820442689538
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.780159 s ] [ CPU TIME: 1145600.526992 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.788659 s ] [ CPU TIME: 1145642.326893 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.832383 s ] [ CPU TIME: 1145642.327915 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.861559 s ] [ CPU TIME: 1145642.329240 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.822723 GB ] [ VIRT MEM : 28.996258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17378.842274 s ] [ CPU TIME: 1145643.269562 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.123764 s ] [ CPU TIME: 1145735.106000 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.197264 s ] [ CPU TIME: 1145740.312219 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.216849 s ] [ CPU TIME: 1145741.699958 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.217220 s ] [ CPU TIME: 1145741.726564 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 65.54622648656368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4391144258 0.005038 0.976E-10
2 -263.4391144262 0.005038 0.335E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.758106 GB ] [ VIRT MEM : 77.436470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51007.312990 s ] [ CPU TIME: 3409541.498201 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.820679 GB ] [ VIRT MEM : 28.996510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51009.545212 s ] [ CPU TIME: 3409548.748249 s ] <<<<< ..
* Energy of state 1 -263.4391144262343
* S^2 of state 1 0.5038144902238077E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.259647 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51547.486833 s ] [ CPU TIME: 3415668.514536 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.259895 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51547.524954 s ] [ CPU TIME: 3415668.515293 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.301159 s ] [ CPU TIME: 3416103.615503 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.325346 s ] [ CPU TIME: 3416105.307513 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.419136 s ] [ CPU TIME: 3416112.035377 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4391144262343
.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51597.745931 s ] [ CPU TIME: 3417413.344914 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51597.836713 s ] [ CPU TIME: 3417413.435414 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43109209
* Number of fragmented tasks 22553
* Number of threads for PT2 72
* Memory (Gb) 36.89316623404622
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 47.861309 GB ] [ VIRT MEM : 54.011700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51739.213385 s ] [ CPU TIME: 3418977.789693 s ] <<<<< ..
3 -263.5290773781 0.885E-03 0.7212125493 0.0114790439 5195.0701
4 -263.5300413100 0.114E-02 0.7329748111 0.0115394124 6390.1780
5 -263.5294001207 0.106E-02 0.7281263304 0.0114494214 7479.5544
6 -263.5301638316 0.121E-02 0.7378923665 0.0115053730 8561.1521
7 -263.5307499731 0.121E-02 0.7445121478 0.0115541491 9491.1071
8 -263.5305210119 0.107E-02 0.7413390489 0.0115427969 10585.7947
9 -263.5304982072 0.882E-03 0.7412920155 0.0115381001 11588.0109
10 -263.5309825136 0.995E-03 0.7479776710 0.0115673894 11805.9273
11 -263.5307003400 0.943E-03 0.7451432478 0.0115381042 12224.2731
12 -263.5305940693 0.865E-03 0.7430792131 0.0115414328 13117.9574
13 -263.5309193331 0.881E-03 0.7456519706 0.0115867200 13599.4521
14 -263.5308310977 0.819E-03 0.7445048857 0.0115813500 14373.2965
15 -263.5309120396 0.766E-03 0.7457235820 0.0115864618 15205.7956
16 -263.5307594256 0.732E-03 0.7442932882 0.0115674391 15452.5876
18 -263.5309127950 0.658E-03 0.7454392036 0.0115871024 16236.6730
19 -263.5308273262 0.628E-03 0.7450530353 0.0115727619 17021.9102
20 -263.5309081101 0.609E-03 0.7454483161 0.0115863087 17938.7060
21 -263.5310006829 0.587E-03 0.7466905678 0.0115909076 18335.4529
22 -263.5310833019 0.565E-03 0.7471353435 0.0116048272 18526.5742
23 -263.5310288300 0.543E-03 0.7465790309 0.0115990120 18957.6103
24 -263.5312769279 0.577E-03 0.7485933669 0.0116303120 19455.2645
25 -263.5311234241 0.574E-03 0.7474251572 0.0116095307 19724.0620
26 -263.5310157505 0.562E-03 0.7470729084 0.0115880270 19976.2874
27 -263.5309518282 0.545E-03 0.7464651562 0.0115801024 20806.3590
28 -263.5311142175 0.550E-03 0.7476732716 0.0116016697 21653.7451
29 -263.5311265627 0.530E-03 0.7478248581 0.0116020923 22452.5160
30 -263.5312385613 0.525E-03 0.7486912304 0.0116168425 23201.6872
31 -263.5311258603 0.522E-03 0.7472531647 0.0116102292 23400.1654
32 -263.5311480077 0.506E-03 0.7474222127 0.0116132410 24129.7455
33 -263.5312037999 0.494E-03 0.7476956490 0.0116221153 24426.4956
34 -263.5313239445 0.513E-03 0.7485863883 0.0116391109 25214.2868
35 -263.5313670778 0.500E-03 0.7487917071 0.0116459436 25651.6175
36 -263.5313951622 0.486E-03 0.7488526646 0.0116515391 26037.5989
37 -263.5313573060 0.474E-03 0.7484030123 0.0116492109 26372.4710
38 -263.5313010523 0.465E-03 0.7478047310 0.0116436370 26512.8365
39 -263.5314504109 0.444E-03 0.7492281784 0.0116599322 26837.5192
40 -263.5315312925 0.440E-03 0.7497553253 0.0116716134 27123.9168
41 -263.5315048120 0.430E-03 0.7494191242 0.0116701100 27772.4901
42 -263.5314936699 0.420E-03 0.7493571456 0.0116683117 28371.9182
43 -263.5314228128 0.394E-03 0.7489880876 0.0116551861 28983.7101
44 -263.5314530107 0.386E-03 0.7490714481 0.0116615744 29472.5011
46 -263.5313848342 0.383E-03 0.7483117565 0.0116556230 29790.1991
47 -263.5313021476 0.384E-03 0.7475786907 0.0116458334 30231.2841
48 -263.5314950198 0.423E-03 0.7490161739 0.0116720027 30461.3980
49 -263.5314893359 0.401E-03 0.7488684038 0.0116722231 30766.6533
50 -263.5316249125 0.416E-03 0.7501599717 0.0116874412 31219.7101
51 -263.5317586808 0.429E-03 0.7517033364 0.0116985562 31485.3521
52 -263.5317212850 0.440E-03 0.7517252470 0.0116905015 31829.2838
53 -263.5316914824 0.432E-03 0.7514006845 0.0116877161 31986.5928
54 -263.5317205089 0.425E-03 0.7516231008 0.0116913071 32319.4251
55 -263.5316882969 0.419E-03 0.7511802516 0.0116894608 32612.1826
56 -263.5316565937 0.412E-03 0.7508833202 0.0116859243 33073.7646
57 -263.5317245947 0.408E-03 0.7513978964 0.0116948980 33117.8081
58 -263.5316716302 0.404E-03 0.7506931388 0.0116919569 33147.6281
59 -263.5316607994 0.397E-03 0.7507202344 0.0116894532 33522.7884
61 -263.5317083465 0.387E-03 0.7510396047 0.0116965067 33911.5030
62 -263.5317375167 0.382E-03 0.7511517198 0.0117017263 34148.0211
63 -263.5317923079 0.369E-03 0.7515965686 0.0117082627 34512.9272
64 -263.5318596295 0.370E-03 0.7523154691 0.0117149171 34833.7024
65 -263.5318074747 0.368E-03 0.7517671781 0.0117100756 34852.3212
67 -263.5318044173 0.357E-03 0.7516577144 0.0117105994 35068.4340
68 -263.5318091539 0.352E-03 0.7518240600 0.0117098190 35290.6754
69 -263.5317961964 0.347E-03 0.7517024467 0.0117081470 35574.5401
70 -263.5317949340 0.342E-03 0.7516059012 0.0117088253 35993.9921
71 -263.5317674142 0.338E-03 0.7514357174 0.0117044285 35996.3794
72 -263.5318392961 0.331E-03 0.7519415086 0.0117149311 36424.8993
74 -263.5318998696 0.325E-03 0.7524823975 0.0117221855 36724.2638
75 -263.5319158172 0.321E-03 0.7525364974 0.0117251572 36950.7647
76 -263.5319155273 0.317E-03 0.7524999264 0.0117259173 37073.4400
77 -263.5318551252 0.318E-03 0.7519341899 0.0117192096 37504.4980
78 -263.5318881188 0.316E-03 0.7523686824 0.0117213200 37760.3404
79 -263.5319174651 0.313E-03 0.7525976715 0.0117251910 38159.5884
80 -263.5319155068 0.302E-03 0.7524507062 0.0117267148 38187.6186
81 -263.5319302328 0.298E-03 0.7525739295 0.0117285973 38647.0166
82 -263.5319382563 0.295E-03 0.7526928377 0.0117288267 38660.8061
83 -263.5319167643 0.292E-03 0.7523926287 0.0117277962 38963.0961
84 -263.5319138024 0.288E-03 0.7523815307 0.0117269584 39072.8432
85 -263.5319306895 0.285E-03 0.7524941478 0.0117296100 39243.8091
86 -263.5319369553 0.282E-03 0.7525169860 0.0117309356 39614.6408
87 -263.5319198679 0.279E-03 0.7523892505 0.0117285630 39814.4912
88 -263.5319127443 0.264E-03 0.7523104236 0.0117285478 40310.4121
90 -263.5319062191 0.258E-03 0.7521818370 0.0117287474 40530.9431
91 -263.5318698855 0.258E-03 0.7518899011 0.0117240226 40635.7847
92 -263.5318543944 0.256E-03 0.7517448904 0.0117220858 40803.9562
93 -263.5318684028 0.253E-03 0.7518832819 0.0117233445 41061.6018
94 -263.5318776576 0.251E-03 0.7520128245 0.0117239450 41403.9871
95 -263.5319124546 0.251E-03 0.7523415436 0.0117277057 41513.0940
96 -263.5318994943 0.248E-03 0.7522173617 0.0117262543 41593.5862
97 -263.5318518305 0.234E-03 0.7517985618 0.0117207281 41892.8212
98 -263.5318710680 0.233E-03 0.7520894946 0.0117215346 42026.3431
99 -263.5318818782 0.231E-03 0.7521436095 0.0117231706 42149.6623
100 -263.5318460108 0.231E-03 0.7518332061 0.0117186654 42294.8010
101 -263.5319103272 0.238E-03 0.7525449127 0.0117246264 42704.0570
103 -263.5319008656 0.234E-03 0.7525226413 0.0117230878 42767.2261
104 -263.5318880822 0.232E-03 0.7523875347 0.0117217416 43073.5501
105 -263.5318632521 0.231E-03 0.7520894480 0.0117198652 43375.1871
106 -263.5318342878 0.231E-03 0.7518108433 0.0117165605 43613.2334
108 -263.5318487327 0.229E-03 0.7520720406 0.0117165371 44042.3080
111 -263.5318035431 0.225E-03 0.7515511130 0.0117131644 44227.8351
112 -263.5318041725 0.223E-03 0.7515925038 0.0117126302 44676.8611
114 -263.5318267323 0.221E-03 0.7518560436 0.0117145924 44890.5690
115 -263.5318276816 0.219E-03 0.7518625566 0.0117150978 45071.5261
116 -263.5318186794 0.217E-03 0.7516895881 0.0117153083 45323.8209
117 -263.5318652936 0.220E-03 0.7521896245 0.0117195883 45494.7033
120 -263.5319024298 0.215E-03 0.7524805998 0.0117242402 45728.0903
121 -263.5319272492 0.215E-03 0.7526784564 0.0117274687 45769.7583
122 -263.5319057630 0.214E-03 0.7524405739 0.0117255369 45941.0920
123 -263.5319158269 0.213E-03 0.7525176331 0.0117266942 46210.3581
124 -263.5319059612 0.211E-03 0.7524770489 0.0117249813 46506.0044
125 -263.5319096938 0.210E-03 0.7525453612 0.0117249052 46636.1000
126 -263.5319331073 0.209E-03 0.7527721283 0.0117274882 46932.5575
127 -263.5319371576 0.208E-03 0.7527909008 0.0117279871 46968.6602
128 -263.5319086221 0.208E-03 0.7525084257 0.0117250495 47217.1721
129 -263.5318808510 0.197E-03 0.7524114268 0.0117200929 47255.8151
131 -263.5318876433 0.196E-03 0.7524857744 0.0117208430 47483.4571
132 -263.5319119504 0.196E-03 0.7526927878 0.0117237726 47586.3094
133 -263.5318951388 0.195E-03 0.7525946976 0.0117211972 47622.0563
134 -263.5318819344 0.194E-03 0.7524987553 0.0117195223 47864.3987
135 -263.5318552605 0.194E-03 0.7522572557 0.0117163591 48021.0370
136 -263.5318835515 0.195E-03 0.7525239445 0.0117193516 48159.5760
137 -263.5318627482 0.195E-03 0.7523604332 0.0117165779 48364.4341
138 -263.5318683053 0.193E-03 0.7524084743 0.0117171963 48620.8004
139 -263.5318796686 0.192E-03 0.7524779913 0.0117189332 48664.4061
140 -263.5318755322 0.191E-03 0.7524353225 0.0117184108 48665.5721
141 -263.5318904445 0.190E-03 0.7525332754 0.0117204431 48857.3980
142 -263.5318630152 0.195E-03 0.7521065277 0.0117196635 49017.4049
143 -263.5318620045 0.194E-03 0.7521309765 0.0117192278 49301.2979
144 -263.5318600033 0.193E-03 0.7521242099 0.0117189343 49402.6600
145 -263.5318624182 0.191E-03 0.7521312525 0.0117193451 49442.2354
146 -263.5318423270 0.191E-03 0.7519593617 0.0117169541 49683.7775
147 -263.5318303214 0.190E-03 0.7518229096 0.0117159625 49892.7744
148 -263.5318335379 0.189E-03 0.7518456019 0.0117163799 49987.8029
149 -263.5318403625 0.188E-03 0.7518867442 0.0117175261 50274.3391
150 -263.5318105507 0.189E-03 0.7516276117 0.0117140428 50284.3633
151 -263.5317799105 0.183E-03 0.7513602827 0.0117102984 50436.4875
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102300.962414 s ] [ CPU TIME: 6898570.210565 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102301.049877 s ] [ CPU TIME: 6898570.297173 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8893399733573111
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43911443
# PT2 -0.09266548 0.00018291
# rPT2 -0.09159290 0.00018079
#
# E+PT2 -263.53177991 0.00018291
# E+rPT2 -263.53070733 0.00018079
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.038144902238077E-003
E = -263.439114426234
Variance = 0.751360282691134
PT norm = 0.108214132020958
PT2 = -9.266548428257484E-002
rPT2 = -9.159290404768872E-002
E+PT2 = -263.531779910517 +/- 1.829094690569282E-004
E+rPT2 = -263.530707330282 +/- 1.807923368495819E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.878723 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102324.877664 s ] [ CPU TIME: 6899817.411320 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 = 209.082044268954
Ven = -1032.08738672081
Vee = 296.443535607656
Vecp = 0.000000000000000E+000
T = 263.122692417965
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878189 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.564950 s ] [ CPU TIME: 6928808.003363 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878262 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.610917 s ] [ CPU TIME: 6928811.252967 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878277 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.649268 s ] [ CPU TIME: 6928813.962013 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.878292 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.743276 s ] [ CPU TIME: 6928820.589170 s ] <<<<< ..
* Number of unique beta determinants 5014368
* Number of unique alpha determinants 5018711
.. >>>>> [ RES MEM : 46.700649 GB ] [ VIRT MEM : 57.050465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168373.129946 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 126.0761758089066
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4391144263 0.005038 0.107E-02
2 -263.4484497520 0.006792 0.177E-03
3 -263.4487652907 0.007044 0.248E-04
4 -263.4488176688 0.007149 0.131E-05
5 -263.4488247374 0.007157 0.245E-06
6 -263.4488263729 0.007158 0.711E-07
7 -263.4488268354 0.007160 0.191E-07
8 -263.4488269571 0.007160 0.492E-08
9 -263.4488269869 0.007160 0.128E-08
10 -263.4488269945 0.007160 0.312E-09
11 -263.4488269964 0.007160 0.745E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 131.649555 GB ] [ VIRT MEM : 153.260105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890235.229266 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 46.024799 GB ] [ VIRT MEM : 56.382645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890243.580774 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4488269963610
* S^2 of state 1 0.7160106203589153E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.348175 GB ] [ VIRT MEM : 45.852535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891370.289014 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83867468
.. >>>>> [ RES MEM : 42.348175 GB ] [ VIRT MEM : 45.852535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891370.475936 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83867468
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4488269963610
.. >>>>> [ RES MEM : 56.725372 GB ] [ VIRT MEM : 60.231766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891445.573146 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83867468
.. >>>>> [ RES MEM : 56.725372 GB ] [ VIRT MEM : 60.231766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891445.754816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83867468
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85077950
* Number of fragmented tasks 23468
* Number of threads for PT2 72
* Memory (Gb) 41.15390093758703
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================

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pyrazine/cc-pvdz/run_restart.sh Normal file
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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

1207
pyrazine/cc-pvdz/slurm-504433.out
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26496
pyrazine/cc-pvdz/slurm-512837.out Normal file
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5
pyridazine/cc-pvdz/pyridazine.localized.nofci.out
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@ -4767,3 +4767,8 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257501453 0.007024 0.108E-02
2 -263.4350247249 0.008720 0.171E-03
3 -263.4353652753 0.009052 0.261E-04
4 -263.4354174839 0.009187 0.152E-05
5 -263.4354248052 0.009207 0.239E-06
6 -263.4354261916 0.009207 0.611E-07

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Date: 20/12/2020 21:21:12
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyridazine.restart
Task server running : tcp://172.28.1.105:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079545 s ] [ CPU TIME: 5.089033 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091419 s ] [ CPU TIME: 5.834991 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094528 s ] [ CPU TIME: 6.035151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096260 s ] [ CPU TIME: 6.150534 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103312 s ] [ CPU TIME: 6.612306 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106573 s ] [ CPU TIME: 6.826866 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111274 s ] [ CPU TIME: 7.102515 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115634 s ] [ CPU TIME: 7.360108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155426 s ] [ CPU TIME: 10.143157 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163408 s ] [ CPU TIME: 10.701492 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343419 s ] [ CPU TIME: 22.638518 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347064 s ] [ CPU TIME: 22.879208 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350747 s ] [ CPU TIME: 23.123641 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.353875 s ] [ CPU TIME: 23.330695 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 375.361356000000 s
wall time : 5.97834706306458 s ( x 62.7868124818409 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.130215 GB ] [ VIRT MEM : 5.193436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.169997 s ] [ CPU TIME: 386.559552 s ] <<<<< ..
Buffers : 39.22267 MB / core
6.363636 % in 2.98227691650391 s 2.47127151489258 MB
81.81818 % in 5.38104701042175 s 205.087104797363 MB
Molecular integrals provided:
Size of MO map 202.240749359131 MB
Number of MO integrals: 10523711
cpu time : 417.987623000000 s
wall time : 7.15282917022705 s ( x 58.4366847092941 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.310958 s ] [ CPU TIME: 805.191622 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.313400 s ] [ CPU TIME: 805.364815 s ] <<<<< ..
* Number of determinants 41943017
* Dimension of the psi arrays 41943017
Read psi_coef 41943017 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.262718 s ] [ CPU TIME: 2015.496551 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.263357 s ] [ CPU TIME: 2015.497004 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.062714 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.987885 s ] [ CPU TIME: 6683.090432 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.011078 s ] [ CPU TIME: 6684.076218 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.011917 s ] [ CPU TIME: 6684.131077 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.309429 GB ] [ VIRT MEM : 10.446281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.292757 s ] [ CPU TIME: 6851.188050 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.295637 s ] [ CPU TIME: 6851.371525 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.304835 s ] [ CPU TIME: 6852.023764 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.312935 s ] [ CPU TIME: 6852.597840 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.313728 s ] [ CPU TIME: 6852.654550 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.315572 s ] [ CPU TIME: 6852.785419 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3411277
* Number of unique alpha determinants 3431596
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.102513 s ] [ CPU TIME: 7541.112832 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.104302 s ] [ CPU TIME: 7541.240550 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.158449 s ] [ CPU TIME: 7545.026897 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.159292 s ] [ CPU TIME: 7545.086940 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.180804 s ] [ CPU TIME: 7545.402212 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.182660 s ] [ CPU TIME: 7545.533560 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.593183 s ] [ CPU TIME: 1188260.106770 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.631310 s ] [ CPU TIME: 1188260.107748 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.651564 s ] [ CPU TIME: 1188260.108724 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.651830 s ] [ CPU TIME: 1188260.108930 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930201580
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.683628 s ] [ CPU TIME: 1188260.110016 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.165537 s ] [ CPU TIME: 1188300.870942 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.190238 s ] [ CPU TIME: 1188300.871782 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.219615 s ] [ CPU TIME: 1188300.872946 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.428928 GB ] [ VIRT MEM : 29.481853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17971.185769 s ] [ CPU TIME: 1188301.814485 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.462207 s ] [ CPU TIME: 1188393.445775 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.521986 s ] [ CPU TIME: 1188397.680513 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.544374 s ] [ CPU TIME: 1188399.266687 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.544727 s ] [ CPU TIME: 1188399.292258 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943017
* Number of threads for diagonalization 72
* Memory(Gb) 65.76256126537919
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257501633 0.007024 0.639E-10
2 -263.4257501635 0.007024 0.198E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.364494 GB ] [ VIRT MEM : 77.951553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52970.069910 s ] [ CPU TIME: 3549364.448528 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.427101 GB ] [ VIRT MEM : 29.514034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52972.254743 s ] [ CPU TIME: 3549372.031796 s ] <<<<< ..
* Energy of state 1 -263.4257501635407
* S^2 of state 1 0.7023712380347076E-02
* Saved determinants 41943017
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53510.100484 s ] [ CPU TIME: 3555532.580964 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53510.121738 s ] [ CPU TIME: 3555532.581919 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.542359 s ] [ CPU TIME: 3555997.992995 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.583022 s ] [ CPU TIME: 3556000.862346 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.677225 s ] [ CPU TIME: 3556007.628384 s ] <<<<< ..
* Number of selectors 41930021
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4257501635407
.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53560.017680 s ] [ CPU TIME: 3557236.956268 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53560.108963 s ] [ CPU TIME: 3557237.047272 s ] <<<<< ..
* Number of selectors 41930021
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42625541
* Number of fragmented tasks 11384
* Number of threads for PT2 72
* Memory (Gb) 36.89311319839209
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 48.131588 GB ] [ VIRT MEM : 54.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53694.557613 s ] [ CPU TIME: 3558733.468723 s ] <<<<< ..
3 -263.5122536508 0.112E-02 0.6976930482 0.0110490236 5063.9502
4 -263.5125292906 0.768E-03 0.6994328769 0.0110859801 6013.9361
5 -263.5119489715 0.792E-03 0.6954732307 0.0109971103 6960.5479
6 -263.5128775761 0.108E-02 0.7057629201 0.0110841659 7858.4015
7 -263.5128905355 0.901E-03 0.7055344983 0.0110865257 8552.7918
8 -263.5121543510 0.991E-03 0.6970713972 0.0110269470 9433.4783
9 -263.5122302342 0.868E-03 0.6976805579 0.0110369917 10363.8917
10 -263.5124829229 0.790E-03 0.7001448421 0.0110628716 10773.7631
11 -263.5126019998 0.762E-03 0.7009966738 0.0110804414 10826.5657
12 -263.5123050783 0.757E-03 0.6975915042 0.0110560067 11372.6049
13 -263.5123943570 0.701E-03 0.6985756283 0.0110664218 11560.2308
14 -263.5122430469 0.666E-03 0.6963383925 0.0110615164 12163.8259
15 -263.5123604806 0.620E-03 0.6961340981 0.0110936433 12625.3004
16 -263.5122842331 0.585E-03 0.6955404221 0.0110838252 12941.3697
18 -263.5123493103 0.524E-03 0.6965093314 0.0110844888 13292.3530
19 -263.5124632571 0.509E-03 0.6969280618 0.0111100893 14014.4743
20 -263.5123740212 0.491E-03 0.6963544023 0.0110963011 14700.9468
21 -263.5123557712 0.467E-03 0.6960381093 0.0110944909 15032.4208
22 -263.5122402910 0.464E-03 0.6941972975 0.0110936017 15099.8375
23 -263.5122115267 0.445E-03 0.6937458494 0.0110940117 15297.3379
24 -263.5121639794 0.428E-03 0.6933908039 0.0110864616 15593.3658
25 -263.5120335587 0.429E-03 0.6921990821 0.0110701073 15871.2361
26 -263.5119652755 0.418E-03 0.6920689628 0.0110557306 16234.4137
27 -263.5119195343 0.405E-03 0.6918975137 0.0110468759 16506.9452
28 -263.5119435574 0.371E-03 0.6921809476 0.0110474156 17052.4027
29 -263.5119254878 0.358E-03 0.6919360199 0.0110465759 17548.2010
30 -263.5121522160 0.383E-03 0.6943500817 0.0110681828 18079.7338
31 -263.5121201101 0.371E-03 0.6946145025 0.0110573951 18196.4537
32 -263.5121268812 0.360E-03 0.6948171914 0.0110554987 18747.8985
33 -263.5121491600 0.354E-03 0.6948963839 0.0110594875 18898.8407
34 -263.5120726904 0.352E-03 0.6940439584 0.0110532386 19463.2218
35 -263.5120380268 0.339E-03 0.6934989037 0.0110530587 20049.7039
37 -263.5121354043 0.369E-03 0.6946512740 0.0110603933 20273.6298
38 -263.5121492222 0.359E-03 0.6948924297 0.0110610742 20295.2358
40 -263.5121816885 0.351E-03 0.6958473226 0.0110568592 20479.1335
41 -263.5122091177 0.343E-03 0.6960768020 0.0110608462 20831.0093
42 -263.5121802158 0.336E-03 0.6958665781 0.0110576284 21287.4837
43 -263.5121543930 0.330E-03 0.6957798616 0.0110522937 21688.4313
44 -263.5121735629 0.323E-03 0.6959565067 0.0110544514 22049.6147
46 -263.5120623892 0.318E-03 0.6948189852 0.0110434655 22269.2935
47 -263.5121616651 0.327E-03 0.6958320590 0.0110532839 22370.0165
48 -263.5122169088 0.325E-03 0.6961727951 0.0110619679 22553.4749
49 -263.5121887752 0.324E-03 0.6959599427 0.0110583690 22822.7020
50 -263.5122205134 0.319E-03 0.6962020496 0.0110624402 23021.2413
51 -263.5121790875 0.315E-03 0.6958516854 0.0110569009 23151.6772
52 -263.5122377950 0.317E-03 0.6964161807 0.0110635604 23286.5031
53 -263.5122649177 0.313E-03 0.6967600326 0.0110659086 23449.5317
54 -263.5122459351 0.307E-03 0.6966800825 0.0110623185 23625.9245
55 -263.5122626192 0.292E-03 0.6966577923 0.0110671800 23771.2089
56 -263.5123196344 0.293E-03 0.6972696560 0.0110725553 24313.6570
59 -263.5122765074 0.280E-03 0.6970386664 0.0110656419 24362.4637
60 -263.5122638935 0.278E-03 0.6970105140 0.0110627203 24650.7069
63 -263.5123703554 0.305E-03 0.6982257257 0.0110716316 24786.5231
64 -263.5123620673 0.300E-03 0.6982322536 0.0110694958 24920.2210
65 -263.5123383294 0.297E-03 0.6979673686 0.0110675593 25395.1297
69 -263.5123687430 0.290E-03 0.6982466491 0.0110715029 25410.6582
71 -263.5124429334 0.287E-03 0.6989070623 0.0110802934 25558.0487
72 -263.5124120461 0.283E-03 0.6985281672 0.0110782110 25643.7177
73 -263.5124335056 0.280E-03 0.6986848980 0.0110807949 25681.9407
74 -263.5124085359 0.277E-03 0.6984069947 0.0110784822 25841.9793
75 -263.5124441698 0.276E-03 0.6987965846 0.0110815953 25988.0758
76 -263.5124330133 0.273E-03 0.6987749862 0.0110795659 26026.6711
77 -263.5124518902 0.270E-03 0.6989838425 0.0110814600 26278.9527
78 -263.5124422000 0.266E-03 0.6988847731 0.0110802185 26389.4068
79 -263.5124561141 0.263E-03 0.6990913088 0.0110809957 26412.0950
80 -263.5124392113 0.261E-03 0.6989335917 0.0110788066 26675.9845
81 -263.5124127472 0.250E-03 0.6986412499 0.0110766536 26738.1880
82 -263.5123672714 0.251E-03 0.6980747817 0.0110736401 26833.3082
83 -263.5123620538 0.248E-03 0.6978995657 0.0110747016 26868.2642
84 -263.5123675166 0.245E-03 0.6979106588 0.0110756772 27104.3521
85 -263.5123742111 0.242E-03 0.6979572638 0.0110767608 27136.1647
86 -263.5123309558 0.244E-03 0.6974651828 0.0110730337 27314.4075
87 -263.5123189911 0.241E-03 0.6973476620 0.0110716895 27494.8226
89 -263.5122627171 0.238E-03 0.6970079160 0.0110626492 27588.3331
90 -263.5122442902 0.236E-03 0.6968342251 0.0110608224 27620.5078
91 -263.5122302270 0.234E-03 0.6967254192 0.0110590709 27838.5079
92 -263.5122178179 0.235E-03 0.6965773492 0.0110586203 27961.0539
93 -263.5122054995 0.233E-03 0.6964934969 0.0110569158 28091.4845
94 -263.5122206492 0.231E-03 0.6965583262 0.0110597254 28100.8467
95 -263.5122252767 0.228E-03 0.6965760933 0.0110604007 28180.6888
96 -263.5122101575 0.227E-03 0.6964185697 0.0110588465 28246.4192
97 -263.5122308030 0.225E-03 0.6966325075 0.0110609307 28452.1639
98 -263.5122139993 0.223E-03 0.6964889869 0.0110589972 28532.1227
100 -263.5122079682 0.222E-03 0.6963083120 0.0110602271 28589.1491
101 -263.5121753148 0.222E-03 0.6959705028 0.0110570746 28693.8634
103 -263.5121762063 0.218E-03 0.6960510266 0.0110564025 28844.6426
104 -263.5121678665 0.216E-03 0.6959686144 0.0110554474 28989.9667
105 -263.5121799495 0.214E-03 0.6961055655 0.0110561444 29145.1037
107 -263.5122186767 0.217E-03 0.6964905176 0.0110602245 29223.6320
108 -263.5122493105 0.218E-03 0.6968929477 0.0110620011 29236.5109
109 -263.5122508995 0.216E-03 0.6969209259 0.0110620870 29308.7697
110 -263.5122736053 0.215E-03 0.6971929249 0.0110640532 29506.5411
111 -263.5122818629 0.213E-03 0.6972562806 0.0110651839 29578.4979
112 -263.5122657923 0.212E-03 0.6971079776 0.0110634855 29629.8847
113 -263.5122261190 0.204E-03 0.6967556350 0.0110587922 29770.9648
114 -263.5121870871 0.206E-03 0.6963672127 0.0110547255 29962.8838
115 -263.5121756397 0.204E-03 0.6962412622 0.0110535716 30090.1838
118 -263.5121750787 0.200E-03 0.6962161889 0.0110538962 30197.6882
119 -263.5121689120 0.198E-03 0.6961067787 0.0110538377 30201.7880
120 -263.5121594075 0.197E-03 0.6959950283 0.0110532813 30390.4326
121 -263.5121338216 0.197E-03 0.6957458995 0.0110505913 30406.2800
122 -263.5121538301 0.196E-03 0.6959202933 0.0110530217 30504.4851
123 -263.5121782172 0.196E-03 0.6961140415 0.0110555846 30698.1499
124 -263.5121695998 0.195E-03 0.6959929593 0.0110551456 30901.3817
125 -263.5121696328 0.193E-03 0.6959692905 0.0110552750 31064.9061
126 -263.5121938769 0.193E-03 0.6961039215 0.0110590030 31216.3046
127 -263.5122013066 0.192E-03 0.6961783726 0.0110598546 31250.5557
128 -263.5121713885 0.192E-03 0.6958920242 0.0110566598 31475.1155
131 -263.5121659176 0.187E-03 0.6957866419 0.0110570605 31596.7747
133 -263.5121532607 0.185E-03 0.6956296860 0.0110561960 31651.8176
134 -263.5121772553 0.185E-03 0.6958289487 0.0110591709 31746.5869
135 -263.5121704155 0.184E-03 0.6957882856 0.0110581519 31828.6999
136 -263.5121865031 0.183E-03 0.6959206537 0.0110601912 31979.4771
137 -263.5122070454 0.183E-03 0.6961163704 0.0110623830 32127.8468
138 -263.5122085179 0.182E-03 0.6960824100 0.0110630746 32244.1883
139 -263.5122074983 0.180E-03 0.6960671287 0.0110627096 32294.9989
141 -263.5122240937 0.181E-03 0.6961507811 0.0110653440 32404.7084
142 -263.5122496974 0.181E-03 0.6964451622 0.0110675119 32512.1425
143 -263.5122364326 0.181E-03 0.6962892471 0.0110664497 32697.1439
144 -263.5122148797 0.181E-03 0.6960754851 0.0110644735 32714.7312
145 -263.5122121884 0.179E-03 0.6960633611 0.0110640033 32736.1130
146 -263.5122112404 0.178E-03 0.6960264207 0.0110643258 32901.2831
147 -263.5122503053 0.176E-03 0.6963480703 0.0110696717 33022.2760
148 -263.5122588749 0.175E-03 0.6964339621 0.0110704656 33101.6886
149 -263.5122310560 0.176E-03 0.6961206098 0.0110681350 33255.2748
150 -263.5122212422 0.175E-03 0.6960449701 0.0110668526 33262.4396
151 -263.5122268378 0.174E-03 0.6960919899 0.0110676953 33340.2281
152 -263.5122465497 0.174E-03 0.6962947327 0.0110696174 33524.0444
153 -263.5122333997 0.173E-03 0.6961426118 0.0110686190 33689.1966
154 -263.5122410033 0.172E-03 0.6962153166 0.0110695565 33818.5893
155 -263.5122403980 0.171E-03 0.6961417277 0.0110702143 33932.6961
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87641.508958 s ] [ CPU TIME: 5912816.405305 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87641.599034 s ] [ CPU TIME: 5912816.494245 s ] <<<<< ..
* Number of selectors 41930021
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8983346540387753
Summary at N_det = 41943017
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42575016
# PT2 -0.08649023 0.00017121
# rPT2 -0.08554325 0.00016933
#
# E+PT2 -263.51224040 0.00017121
# E+rPT2 -263.51129342 0.00016933
# ============ =============================
N_det = 41943017
N_states = 1
* State 1
< S^2 > = 7.023712380347076E-003
E = -263.425750163541
Variance = 0.696141727693514
PT norm = 0.105215085986048
PT2 = -8.649023444806711E-002
rPT2 = -8.554325231143087E-002
E+PT2 = -263.512240397989 +/- 1.712050363188408E-004
E+rPT2 = -263.511293415852 +/- 1.693305112683457E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.733227 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87663.978851 s ] [ CPU TIME: 5914006.381515 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 208.270293020158
Ven = -1030.45593307345
Vee = 295.616318742811
Vecp = 0.000000000000000E+000
T = 263.143571146941
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733616 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.101255 s ] [ CPU TIME: 5946985.167129 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733620 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.165733 s ] [ CPU TIME: 5946989.726488 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733631 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.198750 s ] [ CPU TIME: 5946992.058029 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.733643 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.315787 s ] [ CPU TIME: 5947000.318303 s ] <<<<< ..
* Number of unique beta determinants 5219502
* Number of unique alpha determinants 5246571
.. >>>>> [ RES MEM : 47.229588 GB ] [ VIRT MEM : 57.672985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162658.122241 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885736
* Number of threads for diagonalization 72
* Memory(Gb) 126.7488534003496
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257500808 0.007024 0.111E-02
2 -263.4352476789 0.008765 0.178E-03

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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

8628
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10616
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6
pyridine/cc-pvdz/pyridine.localized.nofci.out
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@ -4796,3 +4796,9 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464661030 0.006267 0.105E-02
2 -247.4554415531 0.008033 0.169E-03
3 -247.4557677266 0.008365 0.252E-04
4 -247.4558177602 0.008498 0.154E-05
5 -247.4558253583 0.008518 0.264E-06
6 -247.4558271014 0.008520 0.779E-07

643
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Date: 20/12/2020 21:21:12
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyridine.restart
Task server running : tcp://172.28.0.70:41279
* mo_num 109
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063606 s ] [ CPU TIME: 5.331620 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075483 s ] [ CPU TIME: 6.149726 s ] <<<<< ..
* N_int 2
MO map initialized: 17973010
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078503 s ] [ CPU TIME: 6.358500 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080251 s ] [ CPU TIME: 6.479411 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087075 s ] [ CPU TIME: 6.933364 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090300 s ] [ CPU TIME: 7.148195 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095235 s ] [ CPU TIME: 7.438118 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099497 s ] [ CPU TIME: 7.699248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104245 s ] [ CPU TIME: 8.019212 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105341 s ] [ CPU TIME: 8.095204 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197988 s ] [ CPU TIME: 12.708687 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201917 s ] [ CPU TIME: 12.962669 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013412 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205854 s ] [ CPU TIME: 13.217032 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013424 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209201 s ] [ CPU TIME: 13.433614 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 137.213602066040 MB
Number of AO integrals : 11653582
cpu time : 411.382700000000 s
wall time : 6.61037611961365 s ( x 62.2328733730273 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.150097 GB ] [ VIRT MEM : 5.217934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.745131 s ] [ CPU TIME: 419.980749 s ] <<<<< ..
Buffers : 44.88361 MB / core
13.91304 % in 4.97455191612244 s 193.373756408691 MB
Molecular integrals provided:
Size of MO map 194.471492767334 MB
Number of MO integrals: 10184845
cpu time : 403.383188000000 s
wall time : 6.86177110671997 s ( x 58.7870364263467 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.580692 s ] [ CPU TIME: 823.071825 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.582982 s ] [ CPU TIME: 823.234302 s ] <<<<< ..
* Number of determinants 41943023
* Dimension of the psi arrays 41943023
Read psi_coef 41943023 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.610573 s ] [ CPU TIME: 2022.727684 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.611242 s ] [ CPU TIME: 2022.728159 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.952503 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.300075 s ] [ CPU TIME: 6660.183435 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.381334 s ] [ CPU TIME: 6663.150981 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.382170 s ] [ CPU TIME: 6663.209273 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.200367 GB ] [ VIRT MEM : 10.338654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.442088 s ] [ CPU TIME: 6817.000512 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.444660 s ] [ CPU TIME: 6817.164416 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.445471 s ] [ CPU TIME: 6817.222631 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.447391 s ] [ CPU TIME: 6817.358989 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.448139 s ] [ CPU TIME: 6817.412529 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.463279 s ] [ CPU TIME: 6818.484983 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3477006
* Number of unique alpha determinants 3488391
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.272651 s ] [ CPU TIME: 7433.856590 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.304040 s ] [ CPU TIME: 7436.080571 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.210532 s ] [ CPU TIME: 7451.879113 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.211338 s ] [ CPU TIME: 7451.879625 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.233687 s ] [ CPU TIME: 7452.188101 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.599334 s ] [ CPU TIME: 7465.846820 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.253158 s ] [ CPU TIME: 1150187.754131 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.287615 s ] [ CPU TIME: 1150187.755354 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.340753 s ] [ CPU TIME: 1150187.757118 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.341029 s ] [ CPU TIME: 1150187.757333 s ] <<<<< ..
* Nuclear repulsion energy 206.5219774047318
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.392095 s ] [ CPU TIME: 1150187.758752 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.083455 s ] [ CPU TIME: 1150215.735819 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.104072 s ] [ CPU TIME: 1150215.736631 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.204161 s ] [ CPU TIME: 1150215.737935 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.376663 GB ] [ VIRT MEM : 29.451378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17513.164191 s ] [ CPU TIME: 1150216.684767 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.449243 s ] [ CPU TIME: 1150308.929344 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.504392 s ] [ CPU TIME: 1150312.836204 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.509450 s ] [ CPU TIME: 1150313.195015 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.509806 s ] [ CPU TIME: 1150313.220991 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943023
* Number of threads for diagonalization 72
* Memory(Gb) 65.93035046756268
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464663749 0.006267 0.803E-10
2 -247.4464663753 0.006267 0.260E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.311550 GB ] [ VIRT MEM : 77.921566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51605.621285 s ] [ CPU TIME: 3436236.144433 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.374126 GB ] [ VIRT MEM : 29.483559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51607.823071 s ] [ CPU TIME: 3436243.202485 s ] <<<<< ..
* Energy of state 1 -247.4464663752871
* S^2 of state 1 0.6266560210635964E-02
* Saved determinants 41943023
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52143.716852 s ] [ CPU TIME: 3442235.336196 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52143.778271 s ] [ CPU TIME: 3442235.752916 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52163.975179 s ] [ CPU TIME: 3442707.104089 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52163.992831 s ] [ CPU TIME: 3442708.356889 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52164.086659 s ] [ CPU TIME: 3442715.095952 s ] <<<<< ..
* Number of selectors 41930502
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4464663752871
.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52193.353166 s ] [ CPU TIME: 3443941.302822 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52193.443746 s ] [ CPU TIME: 3443941.393118 s ] <<<<< ..
* Number of selectors 41930502
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42704921
* Number of fragmented tasks 11829
* Number of threads for PT2 72
* Memory (Gb) 40.93905926324427
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 50.215664 GB ] [ VIRT MEM : 56.235943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52327.248147 s ] [ CPU TIME: 3445435.391642 s ] <<<<< ..
3 -247.5283070214 0.302E-02 0.6494679359 0.0105918249 5116.2676
4 -247.5282587466 0.186E-02 0.6472444001 0.0106127102 6120.7234
5 -247.5275820325 0.158E-02 0.6405970663 0.0105427927 7198.6860
6 -247.5280101824 0.141E-02 0.6443807429 0.0105931300 8165.0990
7 -247.5289920610 0.156E-02 0.6538687453 0.0106960761 8935.4554
8 -247.5300019005 0.180E-02 0.6615973574 0.0108352858 9857.8132
9 -247.5297112344 0.159E-02 0.6591519663 0.0107947115 10781.8518
10 -247.5296012088 0.142E-02 0.6581660276 0.0107807000 10961.2532
11 -247.5298637434 0.130E-02 0.6603938951 0.0108099614 11304.9695
12 -247.5299318363 0.112E-02 0.6618400101 0.0108054551 11993.5880
13 -247.5298469002 0.103E-02 0.6616305962 0.0107896879 12230.9880
14 -247.5299972233 0.968E-03 0.6638247121 0.0107956353 12871.5986
15 -247.5300763892 0.915E-03 0.6646698648 0.0108042349 13209.1605
16 -247.5299743684 0.861E-03 0.6635640218 0.0107957161 13471.5317
17 -247.5301320721 0.824E-03 0.6658023499 0.0108034152 13921.1360
18 -247.5300971368 0.776E-03 0.6652047131 0.0108050966 14010.1035
19 -247.5301793173 0.766E-03 0.6651839914 0.0108258130 14791.5412
20 -247.5303403131 0.744E-03 0.6663476574 0.0108512649 15548.5713
21 -247.5302948170 0.709E-03 0.6657990994 0.0108499561 16080.3439
23 -247.5303574315 0.636E-03 0.6655580932 0.0108678724 16203.7999
24 -247.5302705484 0.615E-03 0.6647438821 0.0108566769 16677.7022
25 -247.5302895286 0.588E-03 0.6645715343 0.0108633795 16848.6257
26 -247.5302596098 0.565E-03 0.6644010650 0.0108602039 16978.8306
27 -247.5303855392 0.559E-03 0.6656724703 0.0108736581 17709.2224
28 -247.5302576795 0.553E-03 0.6643587629 0.0108604418 18356.1881
29 -247.5302071931 0.536E-03 0.6640329678 0.0108519090 18917.6365
30 -247.5303074401 0.528E-03 0.6647989215 0.0108651858 19522.1032
31 -247.5303265920 0.495E-03 0.6648496969 0.0108689231 19695.1859
32 -247.5302959065 0.480E-03 0.6645604556 0.0108654598 20330.4520
33 -247.5302814036 0.466E-03 0.6642728726 0.0108654652 20523.2680
34 -247.5302643816 0.446E-03 0.6639004490 0.0108659169 21283.8850
35 -247.5302465503 0.433E-03 0.6636593083 0.0108650866 21561.8275
36 -247.5302447257 0.421E-03 0.6638643359 0.0108623207 21782.9761
37 -247.5301757492 0.393E-03 0.6634101137 0.0108517622 21895.4560
38 -247.5301985192 0.383E-03 0.6636320201 0.0108541126 22064.9095
39 -247.5301842439 0.373E-03 0.6636110828 0.0108506007 22300.8159
40 -247.5301645067 0.352E-03 0.6637018820 0.0108438928 22569.8440
41 -247.5301136162 0.347E-03 0.6632271960 0.0108386050 22972.1811
42 -247.5301227961 0.339E-03 0.6631581641 0.0108417035 23415.0063
43 -247.5300915827 0.332E-03 0.6627355836 0.0108403895 23946.7800
44 -247.5301165346 0.340E-03 0.6630568210 0.0108412083 24464.9139
46 -247.5301330028 0.326E-03 0.6633005802 0.0108415663 24548.8331
47 -247.5300986169 0.326E-03 0.6630991872 0.0108357646 24858.1431
48 -247.5300876402 0.319E-03 0.6627893878 0.0108371253 25020.2340
49 -247.5300580015 0.314E-03 0.6626329139 0.0108324211 25418.7451
50 -247.5300231399 0.304E-03 0.6620411941 0.0108330448 25441.9381
51 -247.5299810456 0.301E-03 0.6617939704 0.0108266119 25696.8581
52 -247.5300410798 0.299E-03 0.6621666847 0.0108357397 25907.0460
53 -247.5299751135 0.300E-03 0.6614884215 0.0108293739 26270.4804
55 -247.5301194846 0.314E-03 0.6628851991 0.0108451632 26395.6900
56 -247.5301103050 0.309E-03 0.6629151271 0.0108433218 26678.7321
58 -247.5301140201 0.300E-03 0.6630289952 0.0108424400 26859.8173
59 -247.5300695299 0.298E-03 0.6625887544 0.0108378315 27238.8120
60 -247.5300062326 0.300E-03 0.6620517941 0.0108297523 27264.7798
61 -247.5300197087 0.281E-03 0.6619480035 0.0108350600 27578.9900
63 -247.5300531542 0.275E-03 0.6623926558 0.0108371572 27737.8840
64 -247.5300560468 0.271E-03 0.6623122619 0.0108389073 27861.5891
65 -247.5300587925 0.266E-03 0.6624054818 0.0108385144 27952.3622
67 -247.5299891862 0.260E-03 0.6618250884 0.0108302330 28026.3950
68 -247.5299718105 0.257E-03 0.6617334871 0.0108275790 28252.6580
69 -247.5299493174 0.254E-03 0.6615373738 0.0108247570 28449.0850
70 -247.5298853469 0.253E-03 0.6609965322 0.0108165999 28706.5251
71 -247.5298651607 0.251E-03 0.6607884363 0.0108144880 28796.8130
72 -247.5298714102 0.247E-03 0.6608163166 0.0108155276 29102.2164
73 -247.5298540763 0.244E-03 0.6607074974 0.0108127129 29343.6155
75 -247.5298633239 0.241E-03 0.6606817501 0.0108152990 29636.7883
77 -247.5297959360 0.240E-03 0.6598209096 0.0108113342 29737.9501
78 -247.5298073477 0.237E-03 0.6599473056 0.0108120352 29945.7839
79 -247.5298006828 0.233E-03 0.6597701458 0.0108129513 30180.3985
80 -247.5297985493 0.230E-03 0.6597148025 0.0108131182 30200.9860
81 -247.5297921103 0.227E-03 0.6596420453 0.0108125533 30302.8361
82 -247.5297952350 0.225E-03 0.6597016637 0.0108126620 30426.5772
84 -247.5298237877 0.223E-03 0.6599090532 0.0108162085 30635.6252
85 -247.5298148140 0.220E-03 0.6597698327 0.0108157711 30747.9128
86 -247.5298028061 0.218E-03 0.6595377091 0.0108160288 30964.6306
87 -247.5298100302 0.216E-03 0.6595822910 0.0108170920 31127.9519
88 -247.5298083550 0.213E-03 0.6595933069 0.0108166548 31130.4643
89 -247.5299155120 0.237E-03 0.6605881421 0.0108287177 31256.5832
90 -247.5299264203 0.234E-03 0.6608274746 0.0108284342 31303.2290
91 -247.5299920959 0.227E-03 0.6612322388 0.0108386648 31526.4822
92 -247.5299669811 0.226E-03 0.6610055084 0.0108357948 31618.2610
93 -247.5299496537 0.224E-03 0.6608241464 0.0108340886 31755.8651
94 -247.5299353105 0.222E-03 0.6607397604 0.0108319252 31824.7069
95 -247.5299465287 0.220E-03 0.6608814102 0.0108326193 31836.2547
96 -247.5299313498 0.218E-03 0.6607051641 0.0108313551 31986.0172
97 -247.5299478916 0.217E-03 0.6608766310 0.0108330647 32321.8885
100 -247.5300016923 0.213E-03 0.6611930089 0.0108417000 32416.0129
101 -247.5299912038 0.211E-03 0.6610703725 0.0108410442 32435.8160
103 -247.5300074427 0.210E-03 0.6612354459 0.0108428173 32654.4847
104 -247.5299799805 0.209E-03 0.6609385352 0.0108403345 32883.3810
105 -247.5299787239 0.207E-03 0.6609183661 0.0108402891 33036.1401
106 -247.5299688266 0.206E-03 0.6608087088 0.0108393299 33059.8999
107 -247.5299797956 0.204E-03 0.6609099678 0.0108404192 33111.1987
108 -247.5300115871 0.205E-03 0.6613166292 0.0108425970 33125.2387
109 -247.5300209279 0.199E-03 0.6612323898 0.0108463736 33297.3727
110 -247.5300208680 0.198E-03 0.6612270723 0.0108467467 33362.3230
111 -247.5300429237 0.197E-03 0.6614251865 0.0108493216 33509.6037
112 -247.5300651416 0.197E-03 0.6616506876 0.0108517897 33771.2897
114 -247.5300813578 0.196E-03 0.6618154794 0.0108533278 33891.8559
115 -247.5300875427 0.194E-03 0.6618769105 0.0108540613 33968.7479
116 -247.5301024934 0.193E-03 0.6620458504 0.0108553693 34028.3372
118 -247.5300492745 0.189E-03 0.6616957593 0.0108467261 34071.9741
119 -247.5300433975 0.187E-03 0.6616027294 0.0108465658 34213.5765
120 -247.5300219670 0.187E-03 0.6613595867 0.0108447834 34332.5860
122 -247.5300222604 0.185E-03 0.6612817925 0.0108462536 34431.3590
123 -247.5300347611 0.184E-03 0.6613377823 0.0108483055 34640.5403
124 -247.5300273230 0.183E-03 0.6612560756 0.0108475210 34833.2470
125 -247.5300030186 0.183E-03 0.6610595672 0.0108437841 35008.1130
126 -247.5299912294 0.182E-03 0.6610387621 0.0108413908 35171.3760
127 -247.5299775481 0.181E-03 0.6608848546 0.0108401845 35245.9861
128 -247.5299870750 0.180E-03 0.6608923273 0.0108421880 35382.7854
129 -247.5299767744 0.179E-03 0.6608145445 0.0108407871 35423.4041
131 -247.5299739980 0.175E-03 0.6608346338 0.0108396296 35568.2520
132 -247.5299521573 0.175E-03 0.6606010471 0.0108375475 35583.4970
134 -247.5299681383 0.175E-03 0.6608143381 0.0108387189 35747.1529
135 -247.5299541064 0.175E-03 0.6606736744 0.0108373172 35828.0411
136 -247.5299511781 0.173E-03 0.6606244613 0.0108373415 36018.0110
137 -247.5299930930 0.177E-03 0.6611055807 0.0108408473 36122.7120
138 -247.5299769801 0.177E-03 0.6609409577 0.0108392855 36266.3340
139 -247.5299632021 0.176E-03 0.6607938086 0.0108381148 36322.1589
140 -247.5299391909 0.176E-03 0.6605522542 0.0108355143 36348.2700
141 -247.5299300178 0.174E-03 0.6604871133 0.0108339682 36390.9140
142 -247.5299327756 0.173E-03 0.6605078594 0.0108342206 36552.5512
143 -247.5299447774 0.172E-03 0.6606443893 0.0108353063 36793.8634
145 -247.5299687282 0.171E-03 0.6608830877 0.0108376285 36807.4672
146 -247.5299774497 0.167E-03 0.6608584171 0.0108402150 36948.6320
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89401.227079 s ] [ CPU TIME: 6017545.865525 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89401.317963 s ] [ CPU TIME: 6017545.955727 s ] <<<<< ..
* Number of selectors 41930502
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8984939284648901
Summary at N_det = 41943023
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44646638
# PT2 -0.08351107 0.00016657
# rPT2 -0.08261550 0.00016478
#
# E+PT2 -247.52997745 0.00016657
# E+rPT2 -247.52908188 0.00016478
# ============ =============================
N_det = 41943023
N_states = 1
* State 1
< S^2 > = 6.266560210635964E-003
E = -247.446466375287
Variance = 0.660858417067950
PT norm = 0.104116353088592
PT2 = -8.351107444326963E-002
rPT2 = -8.261550461254971E-002
E+PT2 = -247.529977449730 +/- 1.665674731856052E-004
E+rPT2 = -247.529081879900 +/- 1.647812094504210E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.869164 GB ] [ VIRT MEM : 33.346272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89423.439710 s ] [ CPU TIME: 6018723.184568 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 206.521977404732
Ven = -988.801244778906
Vee = 287.653101833389
Vecp = 0.000000000000000E+000
T = 247.179699165498
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865852 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.559619 s ] [ CPU TIME: 6050819.161357 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865864 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.588543 s ] [ CPU TIME: 6050821.202100 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865875 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.610539 s ] [ CPU TIME: 6050822.753041 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.865887 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.756507 s ] [ CPU TIME: 6050833.069312 s ] <<<<< ..
* Number of unique beta determinants 5377600
* Number of unique alpha determinants 5386302
.. >>>>> [ RES MEM : 47.374844 GB ] [ VIRT MEM : 57.968983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162583.321931 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885466
* Number of threads for diagonalization 72
* Memory(Gb) 127.1612823866308
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464663716 0.006267 0.102E-02
2 -247.4551548042 0.007994 0.160E-03

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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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10796
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7
pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out
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@ -4707,3 +4707,10 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596787373 0.006261 0.103E-02
2 -263.4686809103 0.007985 0.165E-03
3 -263.4690057340 0.008298 0.262E-04
4 -263.4690582300 0.008428 0.152E-05
5 -263.4690662297 0.008448 0.276E-06
6 -263.4690681129 0.008451 0.831E-07
7 -263.4690686470 0.008453 0.230E-07

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Date: 21/12/2020 00:15:14
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrimidine.restart
Task server running : tcp://172.28.1.89:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043540 s ] [ CPU TIME: 2.878997 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061628 s ] [ CPU TIME: 4.033308 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064568 s ] [ CPU TIME: 4.221962 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086584 s ] [ CPU TIME: 5.628137 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106759 s ] [ CPU TIME: 6.913091 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112768 s ] [ CPU TIME: 7.308570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117493 s ] [ CPU TIME: 7.594310 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121860 s ] [ CPU TIME: 7.843354 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126674 s ] [ CPU TIME: 8.161250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127704 s ] [ CPU TIME: 8.230616 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246369 s ] [ CPU TIME: 14.780020 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249800 s ] [ CPU TIME: 15.003523 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255119 s ] [ CPU TIME: 15.349824 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257943 s ] [ CPU TIME: 15.533952 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.042655944824 MB
Number of AO integrals : 9707418
cpu time : 368.947082000000 s
wall time : 5.91728591918945 s ( x 62.3507275191019 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128277 GB ] [ VIRT MEM : 5.191429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.073379 s ] [ CPU TIME: 377.679696 s ] <<<<< ..
Buffers : 39.22267 MB / core
51.81818 % in 2.86810684204102 s 2.433395385742188E-002 MB
69.09091 % in 4.66616201400757 s 173.242374420166 MB
Molecular integrals provided:
Size of MO map 173.067203521729 MB
Number of MO integrals: 9012262
cpu time : 384.841953000000 s
wall time : 6.53830718994141 s ( x 58.8595705004568 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.850150 s ] [ CPU TIME: 775.259711 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.034284 s ] [ CPU TIME: 775.260595 s ] <<<<< ..
* Number of determinants 41942721
* Dimension of the psi arrays 41942721
Read psi_coef 41942721 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.993062 s ] [ CPU TIME: 1996.428916 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.993709 s ] [ CPU TIME: 1996.429378 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.966682 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.866343 s ] [ CPU TIME: 6455.650301 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.942585 s ] [ CPU TIME: 6460.312766 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.943396 s ] [ CPU TIME: 6460.368686 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.214470 GB ] [ VIRT MEM : 10.344471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.344324 s ] [ CPU TIME: 6628.867331 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.348120 s ] [ CPU TIME: 6629.118479 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.348972 s ] [ CPU TIME: 6629.179658 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.357575 s ] [ CPU TIME: 6629.789460 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.358410 s ] [ CPU TIME: 6629.849118 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.372840 s ] [ CPU TIME: 6630.870705 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3474418
* Number of unique alpha determinants 3462178
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.435946 s ] [ CPU TIME: 7470.641897 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.452910 s ] [ CPU TIME: 7470.642782 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.634313 s ] [ CPU TIME: 7483.357292 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.635108 s ] [ CPU TIME: 7483.413583 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.656024 s ] [ CPU TIME: 7483.765971 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.668542 s ] [ CPU TIME: 7484.640867 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17234.705325 s ] [ CPU TIME: 1133631.671259 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17234.734536 s ] [ CPU TIME: 1133631.672224 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.199074 s ] [ CPU TIME: 1133631.673682 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.199348 s ] [ CPU TIME: 1133631.673897 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402687162
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.873315 s ] [ CPU TIME: 1133631.675861 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.169483 s ] [ CPU TIME: 1133659.230751 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.191254 s ] [ CPU TIME: 1133659.231728 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.214322 s ] [ CPU TIME: 1133659.232895 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.198650 GB ] [ VIRT MEM : 29.451832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17239.168501 s ] [ CPU TIME: 1133660.172225 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.433132 s ] [ CPU TIME: 1133750.967537 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.490001 s ] [ CPU TIME: 1133754.996037 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.496755 s ] [ CPU TIME: 1133755.474329 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.497113 s ] [ CPU TIME: 1133755.500681 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942721
* Number of threads for diagonalization 72
* Memory(Gb) 65.88867154344916
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596811597 0.006260 0.745E-10
2 -263.4596811600 0.006260 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.133453 GB ] [ VIRT MEM : 77.921528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50668.050086 s ] [ CPU TIME: 3377908.039021 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.196224 GB ] [ VIRT MEM : 29.484009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50670.258073 s ] [ CPU TIME: 3377914.331609 s ] <<<<< ..
* Energy of state 1 -263.4596811600173
* S^2 of state 1 0.6260391867782229E-02
* Saved determinants 41942721
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51191.489887 s ] [ CPU TIME: 3383726.066673 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51191.517989 s ] [ CPU TIME: 3383728.028555 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.406988 s ] [ CPU TIME: 3384289.869027 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.433284 s ] [ CPU TIME: 3384291.734162 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.527996 s ] [ CPU TIME: 3384298.536875 s ] <<<<< ..
* Number of selectors 41928762
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4596811600173
.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51243.053520 s ] [ CPU TIME: 3385536.336609 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51243.144856 s ] [ CPU TIME: 3385536.427666 s ] <<<<< ..
* Number of selectors 41928762
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42657929
* Number of fragmented tasks 11174
* Number of threads for PT2 72
* Memory (Gb) 36.89305704735219
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 48.037037 GB ] [ VIRT MEM : 54.162552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51378.961524 s ] [ CPU TIME: 3387034.706404 s ] <<<<< ..
3 -263.5460364424 0.856E-03 0.6995346022 0.0109408768 4958.8376
4 -263.5465863902 0.614E-03 0.7061244524 0.0109710412 5980.7222
5 -263.5459719659 0.823E-03 0.7010227381 0.0108961226 6830.8505
6 -263.5458575249 0.763E-03 0.6980582766 0.0109164203 7803.7766
7 -263.5466751821 0.113E-02 0.7066046461 0.0109963211 8613.5756
8 -263.5467044981 0.973E-03 0.7061614195 0.0110110022 9555.2968
9 -263.5465756666 0.928E-03 0.7068322646 0.0109697379 10283.8486
10 -263.5461990043 0.892E-03 0.7045256055 0.0109084036 10806.0925
12 -263.5462825499 0.701E-03 0.7070781207 0.0108968092 11405.1784
13 -263.5460239714 0.695E-03 0.7038469166 0.0108795646 11583.7004
14 -263.5459719456 0.645E-03 0.7038097544 0.0108675165 12265.1333
15 -263.5456833250 0.630E-03 0.6995514355 0.0108577470 12758.0206
16 -263.5454507422 0.635E-03 0.6977858964 0.0108258239 13047.7425
18 -263.5455310023 0.621E-03 0.6981416891 0.0108404842 13429.3642
19 -263.5454826119 0.589E-03 0.6973524906 0.0108410911 14216.6856
20 -263.5453854252 0.548E-03 0.6964606167 0.0108315181 14790.4815
21 -263.5455393894 0.543E-03 0.6977194664 0.0108513136 15097.8826
22 -263.5454421966 0.527E-03 0.6966698747 0.0108415294 15114.8447
23 -263.5456400113 0.539E-03 0.6983736267 0.0108684147 15329.0119
24 -263.5457367289 0.525E-03 0.6988529802 0.0108840068 15780.5792
25 -263.5458444623 0.515E-03 0.6999798328 0.0108957666 16010.1278
26 -263.5457527120 0.497E-03 0.6992640563 0.0108853115 16213.1390
27 -263.5458841468 0.496E-03 0.7005111572 0.0109000750 16787.4446
28 -263.5457628735 0.494E-03 0.6992961218 0.0108875443 17423.3211
29 -263.5458448111 0.483E-03 0.6998624411 0.0108995090 18016.8550
30 -263.5457203441 0.471E-03 0.6985089671 0.0108882443 18542.1283
31 -263.5456287582 0.465E-03 0.6975773929 0.0108805948 18799.0995
32 -263.5455481359 0.457E-03 0.6970605653 0.0108683856 19245.5621
33 -263.5454559067 0.469E-03 0.6966264827 0.0108540367 19453.4995
34 -263.5454922854 0.456E-03 0.6970444006 0.0108569656 20005.6127
35 -263.5454867133 0.441E-03 0.6967984849 0.0108595090 20280.6037
36 -263.5455307390 0.431E-03 0.6974950603 0.0108610786 20413.9066
37 -263.5455739683 0.421E-03 0.6979736260 0.0108649605 20820.8616
38 -263.5456438853 0.406E-03 0.6983999947 0.0108756657 21193.8196
41 -263.5456333829 0.385E-03 0.6978562393 0.0108802847 21557.7066
42 -263.5456544155 0.376E-03 0.6980056892 0.0108823247 21925.9001
43 -263.5456896832 0.387E-03 0.6984657647 0.0108833284 22411.6566
44 -263.5456841706 0.378E-03 0.6983438516 0.0108829936 22777.9214
46 -263.5455575802 0.383E-03 0.6970069700 0.0108718706 23306.6990
48 -263.5456099060 0.387E-03 0.6975614325 0.0108771962 23473.7887
49 -263.5455954838 0.380E-03 0.6975701210 0.0108737575 23662.9317
50 -263.5455353144 0.386E-03 0.6970629714 0.0108657200 23907.8992
51 -263.5455139333 0.379E-03 0.6968604144 0.0108632428 24124.1883
52 -263.5455486479 0.366E-03 0.6972338932 0.0108657994 24266.6965
53 -263.5455907319 0.362E-03 0.6976604107 0.0108697288 24596.5256
54 -263.5455519988 0.357E-03 0.6972412562 0.0108666714 24648.0792
55 -263.5455512432 0.350E-03 0.6973727597 0.0108650380 24761.7165
56 -263.5455634476 0.344E-03 0.6975206539 0.0108655172 25298.1820
59 -263.5455841346 0.333E-03 0.6974368348 0.0108719675 25339.5256
60 -263.5455070955 0.337E-03 0.6966207447 0.0108644445 25595.6348
61 -263.5454300583 0.329E-03 0.6958740950 0.0108576161 25647.1398
62 -263.5453923329 0.326E-03 0.6955166045 0.0108534227 26030.4137
64 -263.5453655951 0.316E-03 0.6951851006 0.0108510203 26176.2527
65 -263.5453530458 0.311E-03 0.6950778072 0.0108502894 26341.0857
67 -263.5454240857 0.306E-03 0.6957428987 0.0108579712 26750.4125
70 -263.5453262632 0.292E-03 0.6947594564 0.0108478677 26992.9599
72 -263.5453496347 0.285E-03 0.6950220884 0.0108504329 27211.4546
73 -263.5452562151 0.291E-03 0.6941681605 0.0108396740 27528.1490
77 -263.5452432909 0.283E-03 0.6941728616 0.0108360852 27720.5797
78 -263.5452530902 0.280E-03 0.6942651949 0.0108370365 27837.8885
79 -263.5452063117 0.280E-03 0.6938615442 0.0108316582 27841.6096
80 -263.5451772884 0.278E-03 0.6935574167 0.0108288207 28070.4977
81 -263.5451029730 0.274E-03 0.6927423491 0.0108223745 28130.7946
82 -263.5451017264 0.271E-03 0.6927544586 0.0108217032 28264.9554
83 -263.5450923752 0.268E-03 0.6927076415 0.0108198953 28299.2111
84 -263.5451397380 0.269E-03 0.6932862626 0.0108232858 28470.6626
85 -263.5452076091 0.274E-03 0.6940185890 0.0108297499 28602.5607
86 -263.5452462159 0.274E-03 0.6944269033 0.0108331660 28748.3026
87 -263.5452579957 0.271E-03 0.6944928114 0.0108351103 28903.9206
89 -263.5453658856 0.263E-03 0.6956003618 0.0108457744 29049.0302
91 -263.5453450806 0.258E-03 0.6953935527 0.0108439053 29235.0199
92 -263.5453387242 0.255E-03 0.6954016773 0.0108422830 29375.6967
93 -263.5453379426 0.248E-03 0.6953905440 0.0108422589 29506.4190
95 -263.5453109526 0.244E-03 0.6950445256 0.0108406408 29606.4577
96 -263.5452873109 0.243E-03 0.6948069139 0.0108381591 29697.1144
97 -263.5453174510 0.242E-03 0.6950770491 0.0108416079 29841.8300
98 -263.5452944755 0.241E-03 0.6948601653 0.0108388946 30011.2626
100 -263.5452791544 0.238E-03 0.6946818923 0.0108374011 30047.9396
101 -263.5452518149 0.237E-03 0.6944210041 0.0108344196 30152.4037
103 -263.5452367367 0.234E-03 0.6942574827 0.0108325666 30317.8676
104 -263.5452232409 0.232E-03 0.6941463342 0.0108309001 30512.8506
105 -263.5452483095 0.231E-03 0.6944260106 0.0108331247 30676.8645
106 -263.5452630395 0.230E-03 0.6946172234 0.0108339145 30689.3676
107 -263.5452708480 0.228E-03 0.6946560398 0.0108351032 30777.8587
108 -263.5452663716 0.223E-03 0.6945032516 0.0108361441 30787.5388
109 -263.5452220479 0.225E-03 0.6940521576 0.0108316439 30863.8223
110 -263.5451808468 0.227E-03 0.6936279181 0.0108275929 30953.7477
111 -263.5451867756 0.225E-03 0.6936718936 0.0108284967 31122.7636
112 -263.5451543665 0.225E-03 0.6933496900 0.0108250544 31160.2434
113 -263.5451179968 0.226E-03 0.6930027834 0.0108209525 31295.3628
114 -263.5451254760 0.224E-03 0.6930172493 0.0108224541 31467.7851
115 -263.5451200833 0.222E-03 0.6929564312 0.0108219659 31531.5300
117 -263.5451240445 0.220E-03 0.6930989894 0.0108211839 31654.9019
118 -263.5451553928 0.214E-03 0.6933763909 0.0108250961 31675.7487
119 -263.5451564404 0.212E-03 0.6934110286 0.0108248904 31677.3006
120 -263.5451526204 0.210E-03 0.6933650507 0.0108246144 31897.0450
121 -263.5451412649 0.209E-03 0.6933056870 0.0108229331 31899.7626
122 -263.5451277950 0.207E-03 0.6932115414 0.0108211890 32017.7467
123 -263.5451249820 0.206E-03 0.6931523223 0.0108212143 32176.6557
124 -263.5451722648 0.209E-03 0.6936622660 0.0108258917 32370.2727
125 -263.5451811459 0.208E-03 0.6936739312 0.0108277256 32538.6798
126 -263.5451287506 0.199E-03 0.6931769346 0.0108219494 32779.9350
127 -263.5451320390 0.198E-03 0.6932161510 0.0108222349 32831.0846
128 -263.5451367071 0.196E-03 0.6932795901 0.0108224465 32965.1015
131 -263.5451582044 0.193E-03 0.6935563702 0.0108236399 33134.1241
134 -263.5452207873 0.191E-03 0.6941074620 0.0108318090 33294.5006
135 -263.5452324655 0.190E-03 0.6942455834 0.0108325392 33343.0737
136 -263.5452326494 0.189E-03 0.6942457626 0.0108326388 33465.4938
137 -263.5452430795 0.188E-03 0.6943042285 0.0108343251 33674.9178
138 -263.5452451855 0.186E-03 0.6943592177 0.0108341646 33809.8123
141 -263.5451981236 0.182E-03 0.6938790948 0.0108291137 33893.7420
142 -263.5451906170 0.181E-03 0.6937743423 0.0108285589 34005.3626
143 -263.5452136477 0.181E-03 0.6940469615 0.0108303272 34174.1431
144 -263.5452158709 0.180E-03 0.6940717625 0.0108305461 34224.0572
145 -263.5452069726 0.179E-03 0.6939868081 0.0108294905 34253.5521
146 -263.5451980566 0.178E-03 0.6938893593 0.0108287135 34344.2440
147 -263.5451881178 0.177E-03 0.6937912851 0.0108276842 34495.3716
148 -263.5451874185 0.175E-03 0.6937413390 0.0108280901 34609.5781
149 -263.5451754629 0.175E-03 0.6936136086 0.0108269261 34706.1177
151 -263.5451865777 0.175E-03 0.6938372657 0.0108266170 34947.6850
152 -263.5452036620 0.175E-03 0.6940104823 0.0108285348 34964.9612
153 -263.5452028213 0.174E-03 0.6939865543 0.0108286012 35132.7618
154 -263.5452242432 0.174E-03 0.6942724119 0.0108300727 35295.3766
155 -263.5452504695 0.175E-03 0.6945516093 0.0108326603 35455.2657
156 -263.5452263373 0.175E-03 0.6942934822 0.0108303061 35539.0637
157 -263.5452301047 0.174E-03 0.6942967785 0.0108311043 35617.3097
158 -263.5452329994 0.173E-03 0.6943345630 0.0108312640 35706.5948
159 -263.5452510987 0.170E-03 0.6944319526 0.0108342102 35808.6468
160 -263.5452448772 0.169E-03 0.6943742702 0.0108334779 35921.9807
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87326.725425 s ] [ CPU TIME: 5881881.875212 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87326.817224 s ] [ CPU TIME: 5881881.965969 s ] <<<<< ..
* Number of selectors 41928762
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8980756319090808
Summary at N_det = 41942721
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45968116
# PT2 -0.08558570 0.00016942
# rPT2 -0.08466822 0.00016761
#
# E+PT2 -263.54526686 0.00016942
# E+rPT2 -263.54434938 0.00016761
# ============ =============================
N_det = 41942721
N_states = 1
* State 1
< S^2 > = 6.260391867782229E-003
E = -263.459681160017
Variance = 0.694559873704723
PT norm = 0.104096505353511
PT2 = -8.558569661397014E-002
rPT2 = -8.466822475162950E-002
E+PT2 = -263.545266856631 +/- 1.694218648366733E-004
E+rPT2 = -263.544349384769 +/- 1.676056759172324E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 33.291412 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87348.899030 s ] [ CPU TIME: 5883056.442694 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 = 209.251540268716
Ven = -1032.48731291762
Vee = 296.635115125586
Vecp = 0.000000000000000E+000
T = 263.140976363305
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291710 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.259686 s ] [ CPU TIME: 5913746.989773 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291714 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.285997 s ] [ CPU TIME: 5913748.846708 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291725 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.298551 s ] [ CPU TIME: 5913749.728461 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 33.291737 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.416162 s ] [ CPU TIME: 5913758.038851 s ] <<<<< ..
* Number of unique beta determinants 5241896
* Number of unique alpha determinants 5225934
.. >>>>> [ RES MEM : 47.090744 GB ] [ VIRT MEM : 57.387543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157289.298059 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885170
* Number of threads for diagonalization 72
* Memory(Gb) 126.7342920936644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596809927 0.006260 0.110E-02
2 -263.4692972297 0.008097 0.185E-03

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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pyrimidine/cc-pvdz/slurm-508624.out
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pyrimidine/cc-pvdz/slurm-516352.out Normal file
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7
pyrrole/cc-pvdz/pyrrole.localized.nofci.out
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@ -4762,3 +4762,10 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4797764672 0.005622 0.895E-03
2 -209.4872450198 0.006904 0.148E-03
3 -209.4875249732 0.007189 0.227E-04
4 -209.4875645383 0.007294 0.132E-05
5 -209.4875700781 0.007310 0.185E-06
6 -209.4875711142 0.007309 0.466E-07
7 -209.4875713582 0.007310 0.107E-07

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Date: 21/12/2020 00:15:14
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrrole.restart
Task server running : tcp://172.28.1.111:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043922 s ] [ CPU TIME: 2.906944 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061950 s ] [ CPU TIME: 4.058849 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064869 s ] [ CPU TIME: 4.248518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087031 s ] [ CPU TIME: 5.702169 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107389 s ] [ CPU TIME: 7.059641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114102 s ] [ CPU TIME: 7.508661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118982 s ] [ CPU TIME: 7.810099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123109 s ] [ CPU TIME: 8.052118 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127404 s ] [ CPU TIME: 8.336925 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128579 s ] [ CPU TIME: 8.417232 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246916 s ] [ CPU TIME: 15.969583 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250211 s ] [ CPU TIME: 16.185983 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255506 s ] [ CPU TIME: 16.533818 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258285 s ] [ CPU TIME: 16.716281 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 254.071360000000 s
wall time : 4.08476090431213 s ( x 62.1998119233334 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.100163 GB ] [ VIRT MEM : 5.156242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.237381 s ] [ CPU TIME: 262.920822 s ] <<<<< ..
Buffers : 29.57607 MB / core
6.000000 % in 4.01779580116272 s 116.606620788574 MB
Molecular integrals provided:
Size of MO map 116.629337310791 MB
Number of MO integrals: 6093852
cpu time : 319.176887000000 s
wall time : 5.07874202728271 s ( x 62.8456584889328 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.708225 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.318740 s ] [ CPU TIME: 583.535856 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.708439 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335470 s ] [ CPU TIME: 584.721651 s ] <<<<< ..
* Number of determinants 41942656
* Dimension of the psi arrays 41942656
Read psi_coef 41942656 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107040 s ] [ CPU TIME: 1683.156452 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107694 s ] [ CPU TIME: 1683.156907 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.831966 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.412353 s ] [ CPU TIME: 6136.404589 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.471758 s ] [ CPU TIME: 6138.582959 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.472552 s ] [ CPU TIME: 6138.634143 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.080837 GB ] [ VIRT MEM : 10.207432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.560133 s ] [ CPU TIME: 6287.339114 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.562411 s ] [ CPU TIME: 6287.485332 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.587595 s ] [ CPU TIME: 6289.269675 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.589452 s ] [ CPU TIME: 6289.401885 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.594349 s ] [ CPU TIME: 6289.749081 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.616280 s ] [ CPU TIME: 6291.302702 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3017310
* Number of unique alpha determinants 3003410
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.611168 s ] [ CPU TIME: 6866.396258 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.645682 s ] [ CPU TIME: 6868.841102 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.704589 s ] [ CPU TIME: 6872.912285 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.705481 s ] [ CPU TIME: 6872.975726 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.741200 s ] [ CPU TIME: 6874.242317 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.754814 s ] [ CPU TIME: 6875.206113 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.064546 s ] [ CPU TIME: 1101389.650465 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.110674 s ] [ CPU TIME: 1101389.651654 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147702 s ] [ CPU TIME: 1101389.652831 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147984 s ] [ CPU TIME: 1101389.653053 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758544908
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.197694 s ] [ CPU TIME: 1101389.654517 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.520533 s ] [ CPU TIME: 1101417.550807 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.533050 s ] [ CPU TIME: 1101417.551620 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.583984 s ] [ CPU TIME: 1101417.553088 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.732265 GB ] [ VIRT MEM : 28.389095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16688.552599 s ] [ CPU TIME: 1101418.494537 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.719105 s ] [ CPU TIME: 1101502.208850 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.790242 s ] [ CPU TIME: 1101507.248710 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840162 s ] [ CPU TIME: 1101510.784864 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840476 s ] [ CPU TIME: 1101510.808384 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942656
* Number of threads for diagonalization 72
* Memory(Gb) 64.53821736201644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798478639 0.005592 0.321E-10
2 -209.4798478640 0.005592 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.667717 GB ] [ VIRT MEM : 76.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49042.757992 s ] [ CPU TIME: 3281393.167704 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.730522 GB ] [ VIRT MEM : 28.421268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49045.070072 s ] [ CPU TIME: 3281399.743087 s ] <<<<< ..
* Energy of state 1 -209.4798478640137
* S^2 of state 1 0.5592125713135434E-02
* Saved determinants 41942656
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.816848 s ] [ CPU TIME: 3287478.676409 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.886896 s ] [ CPU TIME: 3287478.677549 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49596.826802 s ] [ CPU TIME: 3287913.677207 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.268334 s ] [ CPU TIME: 3287927.540318 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.358507 s ] [ CPU TIME: 3287927.630201 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4798478640137
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.474777 s ] [ CPU TIME: 3289129.111523 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.565881 s ] [ CPU TIME: 3289129.202349 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42390812
* Number of fragmented tasks 9313
* Number of threads for PT2 72
* Memory (Gb) 24.89886647500098
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 90
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 91 92 93 94 95
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 41.614929 GB ] [ VIRT MEM : 48.042015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49766.632467 s ] [ CPU TIME: 3290565.020288 s ] <<<<< ..
3 -209.5425504046 0.243E-02 0.4908713027 0.0082421068 3714.3020
4 -209.5432929903 0.176E-02 0.4995937795 0.0082889855 4467.8231
5 -209.5429330611 0.136E-02 0.4963365023 0.0082504098 5139.3967
6 -209.5435632773 0.141E-02 0.5036613885 0.0083008992 5821.1010
7 -209.5434572470 0.111E-02 0.5029039915 0.0082829440 6377.6180
8 -209.5433938337 0.961E-03 0.5019261192 0.0082863062 7047.9020
9 -209.5431726506 0.926E-03 0.4988398373 0.0082818084 7701.7940
10 -209.5428865379 0.866E-03 0.4954930856 0.0082654135 7918.2226
11 -209.5430428737 0.788E-03 0.4975274884 0.0082779189 7942.1968
12 -209.5431542485 0.727E-03 0.4984650039 0.0082905340 8349.1057
13 -209.5432806290 0.714E-03 0.5004254537 0.0082943715 8552.0198
14 -209.5434260763 0.677E-03 0.5005806025 0.0083288777 9042.0376
15 -209.5438769388 0.682E-03 0.5048860118 0.0083775884 9359.1453
16 -209.5438490677 0.637E-03 0.5045659343 0.0083770029 9446.5613
17 -209.5440730961 0.603E-03 0.5060856194 0.0084103981 9777.8220
19 -209.5439803194 0.542E-03 0.5054404644 0.0083969663 10211.3361
20 -209.5441149238 0.507E-03 0.5072714670 0.0084052674 10707.7959
21 -209.5439986595 0.496E-03 0.5062306172 0.0083910410 11123.7979
23 -209.5436852465 0.499E-03 0.5030427810 0.0083596935 11350.3921
25 -209.5434326566 0.482E-03 0.5004533670 0.0083353802 11422.4180
26 -209.5435033022 0.468E-03 0.5011133528 0.0083427967 11535.6521
27 -209.5435365054 0.451E-03 0.5015558027 0.0083437940 11993.1285
28 -209.5434503361 0.443E-03 0.5004476835 0.0083385914 12380.4701
29 -209.5435726817 0.421E-03 0.5014048306 0.0083543776 12651.6470
30 -209.5436703577 0.418E-03 0.5024930359 0.0083627109 13011.1036
31 -209.5438003392 0.417E-03 0.5040893323 0.0083726587 13122.7623
32 -209.5438392740 0.405E-03 0.5044058432 0.0083778393 13430.6290
33 -209.5439091708 0.399E-03 0.5051178467 0.0083851546 13602.3992
34 -209.5439297708 0.385E-03 0.5053066135 0.0083873810 13922.4643
35 -209.5439242731 0.374E-03 0.5050643919 0.0083891836 14180.3389
36 -209.5439507397 0.364E-03 0.5053003929 0.0083920844 14213.8612
37 -209.5439676238 0.354E-03 0.5052725846 0.0083968148 14310.4840
38 -209.5439791169 0.345E-03 0.5053272594 0.0083986172 14661.1214
39 -209.5439999802 0.334E-03 0.5054577324 0.0084008160 14734.6352
41 -209.5440379559 0.316E-03 0.5057896182 0.0084063074 14948.4213
42 -209.5440175138 0.309E-03 0.5056050933 0.0084035541 15233.0210
43 -209.5439586594 0.307E-03 0.5050739544 0.0083961762 15462.6536
44 -209.5439436106 0.304E-03 0.5047960276 0.0083970871 15774.7791
45 -209.5439037458 0.295E-03 0.5043866190 0.0083933472 16054.7830
46 -209.5439765547 0.298E-03 0.5052015215 0.0084001141 16059.0117
48 -209.5439135129 0.285E-03 0.5046784763 0.0083912995 16366.6251
50 -209.5439361136 0.276E-03 0.5049949903 0.0083925014 16391.3903
51 -209.5438939720 0.267E-03 0.5046576835 0.0083870507 16776.2052
53 -209.5438481837 0.259E-03 0.5043131327 0.0083812737 16930.8431
55 -209.5437734692 0.237E-03 0.5035893262 0.0083735039 16976.0841
56 -209.5437543536 0.234E-03 0.5033560504 0.0083722992 16989.8390
58 -209.5437441037 0.225E-03 0.5031048316 0.0083736798 17179.3733
60 -209.5437070894 0.221E-03 0.5026401640 0.0083709798 17236.0680
61 -209.5437168846 0.217E-03 0.5028746253 0.0083700028 17321.9762
62 -209.5437443353 0.212E-03 0.5030391784 0.0083741430 17461.2050
63 -209.5437269874 0.209E-03 0.5028773288 0.0083720035 17631.1710
65 -209.5437313239 0.203E-03 0.5029880762 0.0083712228 17664.8731
67 -209.5437249850 0.201E-03 0.5030070556 0.0083692182 17712.9632
68 -209.5437367416 0.199E-03 0.5031907640 0.0083694361 17815.7652
69 -209.5437810547 0.201E-03 0.5035715005 0.0083748529 17970.7322
71 -209.5437645795 0.199E-03 0.5033045602 0.0083749428 18093.7304
72 -209.5437401908 0.198E-03 0.5030156627 0.0083732064 18105.5770
73 -209.5437590285 0.196E-03 0.5032017400 0.0083749227 18186.2419
74 -209.5438088558 0.193E-03 0.5036589303 0.0083801327 18379.8081
75 -209.5438210093 0.191E-03 0.5037655308 0.0083819816 18397.4523
76 -209.5438026103 0.189E-03 0.5035402419 0.0083806871 18454.2511
77 -209.5437854620 0.188E-03 0.5033726911 0.0083790723 18640.6589
78 -209.5437959975 0.186E-03 0.5034848353 0.0083801065 18757.9100
80 -209.5436863497 0.188E-03 0.5023475634 0.0083702918 18914.7570
81 -209.5437201788 0.189E-03 0.5027492444 0.0083729623 18961.8300
82 -209.5436994832 0.187E-03 0.5025482463 0.0083706559 19045.4800
83 -209.5437093090 0.185E-03 0.5026466524 0.0083716198 19082.7766
84 -209.5437529052 0.188E-03 0.5030494667 0.0083764687 19225.4684
85 -209.5437374665 0.187E-03 0.5029113277 0.0083746419 19246.9431
86 -209.5438014439 0.193E-03 0.5036426005 0.0083804990 19592.8220
89 -209.5437821591 0.190E-03 0.5035104210 0.0083778311 19628.5229
91 -209.5437651206 0.186E-03 0.5032848806 0.0083767487 19774.3534
92 -209.5437831971 0.185E-03 0.5034751648 0.0083785561 19841.6428
93 -209.5438134533 0.185E-03 0.5037785013 0.0083813760 20035.3910
96 -209.5438118458 0.180E-03 0.5037591788 0.0083810983 20103.7534
97 -209.5437961134 0.179E-03 0.5035953259 0.0083794303 20260.7242
100 -209.5438428646 0.176E-03 0.5040800322 0.0083846082 20341.1446
101 -209.5438353579 0.175E-03 0.5040548972 0.0083832630 20359.1970
103 -209.5437896447 0.170E-03 0.5035730332 0.0083790160 20473.7043
104 -209.5437720424 0.169E-03 0.5033692943 0.0083775438 20627.7280
105 -209.5437737459 0.167E-03 0.5033805426 0.0083778443 20776.8280
107 -209.5437531450 0.166E-03 0.5032516747 0.0083745183 20815.6800
109 -209.5437315773 0.164E-03 0.5030556371 0.0083722580 20883.1212
110 -209.5437132122 0.163E-03 0.5028411106 0.0083709768 20944.6730
111 -209.5437143360 0.162E-03 0.5028552723 0.0083709384 21149.9703
113 -209.5437604158 0.164E-03 0.5033725976 0.0083751024 21188.3264
114 -209.5437613093 0.162E-03 0.5033469878 0.0083756853 21314.8720
115 -209.5437347976 0.163E-03 0.5030786071 0.0083730173 21372.2710
117 -209.5436958187 0.161E-03 0.5026816754 0.0083690145 21401.5172
118 -209.5436927845 0.160E-03 0.5026101684 0.0083692527 21478.8283
120 -209.5436902930 0.158E-03 0.5025779856 0.0083691706 21667.9692
121 -209.5436832776 0.156E-03 0.5025119746 0.0083684909 21689.5251
122 -209.5436796345 0.155E-03 0.5024833641 0.0083679441 21723.0079
123 -209.5436788238 0.154E-03 0.5024596633 0.0083680009 21840.1042
124 -209.5436479546 0.156E-03 0.5021314981 0.0083651883 21974.2391
125 -209.5436443886 0.154E-03 0.5020771794 0.0083650029 22093.4643
126 -209.5436425109 0.153E-03 0.5020626603 0.0083648403 22211.5982
127 -209.5436717795 0.155E-03 0.5024383465 0.0083663987 22277.4290
128 -209.5436578351 0.154E-03 0.5023004277 0.0083649894 22394.2500
131 -209.5436518332 0.151E-03 0.5022998600 0.0083635643 22515.8321
134 -209.5436307863 0.148E-03 0.5021141110 0.0083608694 22605.5710
135 -209.5436463959 0.146E-03 0.5023110510 0.0083619292 22660.1211
136 -209.5436484290 0.145E-03 0.5023710414 0.0083617556 22871.7673
138 -209.5436583763 0.143E-03 0.5024499468 0.0083630561 22954.9803
139 -209.5436686770 0.143E-03 0.5025533569 0.0083640248 22972.5191
140 -209.5436636695 0.142E-03 0.5024889079 0.0083636043 23000.3504
141 -209.5436678598 0.141E-03 0.5025034372 0.0083642931 23101.9194
142 -209.5436521712 0.141E-03 0.5023453280 0.0083626996 23181.3610
143 -209.5436568551 0.140E-03 0.5023730702 0.0083634477 23319.2372
144 -209.5436811112 0.138E-03 0.5025860538 0.0083663986 23438.8920
147 -209.5436799808 0.136E-03 0.5026260693 0.0083656339 23540.2800
148 -209.5436820912 0.135E-03 0.5026340623 0.0083658861 23607.6664
149 -209.5436753531 0.134E-03 0.5025556447 0.0083652559 23654.9421
150 -209.5436598446 0.134E-03 0.5024137766 0.0083634647 23677.1431
151 -209.5436599987 0.133E-03 0.5024442302 0.0083632047 23763.4662
152 -209.5436445399 0.131E-03 0.5023196669 0.0083614340 23887.6562
153 -209.5436472605 0.130E-03 0.5023241535 0.0083620964 23958.0904
154 -209.5436408275 0.130E-03 0.5022583839 0.0083613833 24065.3920
155 -209.5436447742 0.129E-03 0.5023056121 0.0083617211 24188.3954
156 -209.5436572934 0.129E-03 0.5024218855 0.0083630861 24221.6388
157 -209.5436513435 0.128E-03 0.5023585048 0.0083626338 24314.2631
158 -209.5436680612 0.128E-03 0.5025469678 0.0083640433 24321.1984
159 -209.5436801593 0.129E-03 0.5026252345 0.0083657186 24460.3210
160 -209.5436718062 0.129E-03 0.5025232418 0.0083651262 24538.7712
162 -209.5436903291 0.128E-03 0.5027135444 0.0083671196 24670.5066
163 -209.5436873757 0.127E-03 0.5026702519 0.0083669112 24727.3583
164 -209.5436796719 0.127E-03 0.5025810422 0.0083662537 24841.5940
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.732056 s ] [ CPU TIME: 5020182.864053 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.820218 s ] [ CPU TIME: 5020182.951053 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9113936897035957
Summary at N_det = 41942656
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47984786
# PT2 -0.06384306 0.00012637
# rPT2 -0.06331333 0.00012532
#
# E+PT2 -209.54369093 0.00012637
# E+rPT2 -209.54316119 0.00012532
# ============ =============================
N_det = 41942656
N_states = 1
* State 1
< S^2 > = 5.592125713135434E-003
E = -209.479847864014
Variance = 0.502735245398374
PT norm = 9.147068778264018E-002
PT2 = -6.384306424815525E-002
rPT2 = -6.331332879801900E-002
E+PT2 = -209.543690928262 +/- 1.263730525318195E-004
E+rPT2 = -209.543161192812 +/- 1.253244768305057E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 32.039558 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74646.518916 s ] [ CPU TIME: 5021330.956106 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 = 161.275575854491
Ven = -810.220909810105
Vee = 230.190313903212
Vecp = 0.000000000000000E+000
T = 209.275172188388
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039837 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.127795 s ] [ CPU TIME: 5050472.975395 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039845 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.157055 s ] [ CPU TIME: 5050475.040067 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039856 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.200197 s ] [ CPU TIME: 5050478.087204 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 32.039867 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.426869 s ] [ CPU TIME: 5050493.726785 s ] <<<<< ..
* Number of unique beta determinants 4667430
* Number of unique alpha determinants 4658374
.. >>>>> [ RES MEM : 46.122581 GB ] [ VIRT MEM : 55.657406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146728.362824 s ] [ CPU TIME: 9874136.372660 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83864880
* Number of threads for diagonalization 72
* Memory(Gb) 125.0103217028081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798398222 0.005594 0.871E-03
2 -209.4871696835 0.006940 0.144E-03

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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Date: 22/12/2020 15:14:17
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : tetrazine.restart
Task server running : tcp://172.28.0.235:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038168 s ] [ CPU TIME: 3.078989 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056860 s ] [ CPU TIME: 4.220851 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060485 s ] [ CPU TIME: 4.450334 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062418 s ] [ CPU TIME: 4.574122 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069389 s ] [ CPU TIME: 5.014360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072752 s ] [ CPU TIME: 5.230786 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077888 s ] [ CPU TIME: 5.523168 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082246 s ] [ CPU TIME: 5.772199 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087107 s ] [ CPU TIME: 6.096715 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088459 s ] [ CPU TIME: 6.188865 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013103 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222812 s ] [ CPU TIME: 13.706355 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226517 s ] [ CPU TIME: 13.945932 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230519 s ] [ CPU TIME: 14.206320 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233589 s ] [ CPU TIME: 14.406530 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 317.625337000000 s
wall time : 4.98778009414673 s ( x 63.6807018362218 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096947 GB ] [ VIRT MEM : 5.149319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.101768 s ] [ CPU TIME: 324.265538 s ] <<<<< ..
Buffers : 29.37022 MB / core
7.000000 % in 4.01974201202393 s 110.662361145020 MB
Molecular integrals provided:
Size of MO map 110.347591400146 MB
Number of MO integrals: 5753070
cpu time : 315.136737000000 s
wall time : 4.92136311531067 s ( x 64.0344411936583 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.020761 s ] [ CPU TIME: 640.573720 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.032109 s ] [ CPU TIME: 641.376779 s ] <<<<< ..
* Number of determinants 41943020
* Dimension of the psi arrays 41943020
Read psi_coef 41943020 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.132395 s ] [ CPU TIME: 2001.437583 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.132998 s ] [ CPU TIME: 2001.438036 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.850166 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.411492 s ] [ CPU TIME: 7121.007727 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.491349 s ] [ CPU TIME: 7124.877570 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.492167 s ] [ CPU TIME: 7124.927603 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.099518 GB ] [ VIRT MEM : 10.227001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.233681 s ] [ CPU TIME: 7246.285009 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.236715 s ] [ CPU TIME: 7246.478926 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.237596 s ] [ CPU TIME: 7246.541077 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.239464 s ] [ CPU TIME: 7246.672021 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.249031 s ] [ CPU TIME: 7247.340570 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.261409 s ] [ CPU TIME: 7248.204798 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3274102
* Number of unique alpha determinants 3240437
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.340919 s ] [ CPU TIME: 7898.730027 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.366220 s ] [ CPU TIME: 7900.521916 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.424256 s ] [ CPU TIME: 7904.547761 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.425135 s ] [ CPU TIME: 7904.610280 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.446038 s ] [ CPU TIME: 7904.964078 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.457314 s ] [ CPU TIME: 7905.740991 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.196629 s ] [ CPU TIME: 1168546.625446 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.242875 s ] [ CPU TIME: 1168546.626469 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.270809 s ] [ CPU TIME: 1168546.627478 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.271107 s ] [ CPU TIME: 1168546.627716 s ] <<<<< ..
* Nuclear repulsion energy 212.8576744830919
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.337148 s ] [ CPU TIME: 1168546.628921 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.903826 s ] [ CPU TIME: 1168587.457455 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.917688 s ] [ CPU TIME: 1168587.458237 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.945418 s ] [ CPU TIME: 1168587.459513 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.842022 GB ] [ VIRT MEM : 28.810127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17727.899580 s ] [ CPU TIME: 1168588.400201 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.194573 s ] [ CPU TIME: 1168681.345986 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.253883 s ] [ CPU TIME: 1168685.548182 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.286271 s ] [ CPU TIME: 1168687.842256 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.286609 s ] [ CPU TIME: 1168687.866568 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943020
* Number of threads for diagonalization 72
* Memory(Gb) 65.29730352386832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4089284069 0.007407 0.679E-10
2 -295.4089284072 0.007407 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.776470 GB ] [ VIRT MEM : 77.280315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52092.226587 s ] [ CPU TIME: 3481767.570993 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.839058 GB ] [ VIRT MEM : 28.842308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52094.449132 s ] [ CPU TIME: 3481773.388932 s ] <<<<< ..
* Energy of state 1 -295.4089284072032
* S^2 of state 1 0.7406749568280709E-02
* Saved determinants 41943020
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52670.656025 s ] [ CPU TIME: 3488771.192900 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52670.698154 s ] [ CPU TIME: 3488771.193707 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.092791 s ] [ CPU TIME: 3489248.386090 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.104088 s ] [ CPU TIME: 3489249.189107 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.197978 s ] [ CPU TIME: 3489255.932575 s ] <<<<< ..
* Number of selectors 41929758
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4089284072032
.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52720.234606 s ] [ CPU TIME: 3490464.133135 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52720.324542 s ] [ CPU TIME: 3490464.222829 s ] <<<<< ..
* Number of selectors 41929758
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42528956
* Number of fragmented tasks 9686
* Number of threads for PT2 72
* Memory (Gb) 29.51103408880532
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* 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 inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 43.957890 GB ] [ VIRT MEM : 50.360207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52854.704338 s ] [ CPU TIME: 3491906.275072 s ] <<<<< ..
3 -295.5023525976 0.399E-02 0.7771958519 0.0115900258 4668.6697
4 -295.5010567686 0.303E-02 0.7621948158 0.0114899156 5708.4601
5 -295.5003023339 0.245E-02 0.7579740188 0.0113572942 6523.8333
6 -295.5009437742 0.211E-02 0.7635913927 0.0114275016 7437.8242
7 -295.5007868084 0.174E-02 0.7599490140 0.0114413603 8040.9231
8 -295.5015426916 0.170E-02 0.7697757966 0.0114991114 8853.2736
9 -295.5016661117 0.149E-02 0.7700604506 0.0115257831 9706.8272
10 -295.5017863210 0.126E-02 0.7711978503 0.0115396913 10069.2927
12 -295.5019881624 0.102E-02 0.7732153333 0.0115586723 10528.3933
13 -295.5018263884 0.942E-03 0.7721495700 0.0115362104 10725.8079
14 -295.5017892298 0.872E-03 0.7718779855 0.0115293753 11352.3322
15 -295.5016703166 0.819E-03 0.7702400841 0.0115234019 11823.3671
16 -295.5016434023 0.729E-03 0.7696061147 0.0115258493 12060.8710
17 -295.5018562788 0.717E-03 0.7716502964 0.0115488702 12153.1614
18 -295.5021058718 0.721E-03 0.7747573235 0.0115676228 12394.3883
19 -295.5020846529 0.669E-03 0.7749883434 0.0115570748 13049.5166
20 -295.5021071727 0.635E-03 0.7751624169 0.0115610685 13707.8694
21 -295.5021287065 0.604E-03 0.7755642320 0.0115611758 14182.5772
24 -295.5026166444 0.572E-03 0.7808656347 0.0116087901 14441.0922
25 -295.5025030767 0.560E-03 0.7792060648 0.0116036561 14565.8034
26 -295.5023912421 0.550E-03 0.7780073092 0.0115949386 14739.7238
27 -295.5025082990 0.524E-03 0.7791938653 0.0116048928 15263.1590
28 -295.5025369915 0.506E-03 0.7793375407 0.0116093914 15779.9362
29 -295.5024858011 0.491E-03 0.7788516940 0.0116041218 16168.6229
30 -295.5025349781 0.477E-03 0.7788877640 0.0116145621 16677.3765
31 -295.5025050019 0.450E-03 0.7782681295 0.0116165221 16746.0285
32 -295.5025882133 0.444E-03 0.7795157553 0.0116195615 17083.8828
33 -295.5026152197 0.431E-03 0.7795271642 0.0116254005 17235.3830
34 -295.5027296648 0.412E-03 0.7810101725 0.0116336427 17728.5030
35 -295.5025997179 0.421E-03 0.7796558476 0.0116209895 17916.6654
36 -295.5026026323 0.420E-03 0.7795460181 0.0116225180 18101.3055
37 -295.5025621613 0.411E-03 0.7792358557 0.0116169245 18243.4733
38 -295.5027470043 0.414E-03 0.7810328861 0.0116360623 18526.7672
40 -295.5025930505 0.417E-03 0.7794890625 0.0116191558 18691.1985
41 -295.5025905094 0.407E-03 0.7795353226 0.0116172928 18914.6502
42 -295.5027583337 0.432E-03 0.7814984809 0.0116315171 19291.6204
43 -295.5027267118 0.423E-03 0.7813594018 0.0116258996 19646.0133
44 -295.5027500274 0.413E-03 0.7814457374 0.0116293981 20043.6799
46 -295.5028824225 0.385E-03 0.7827554375 0.0116431405 20126.9453
47 -295.5028840779 0.376E-03 0.7828862992 0.0116426849 20250.6624
48 -295.5029215568 0.377E-03 0.7831155467 0.0116479459 20605.5593
49 -295.5029469589 0.370E-03 0.7835801490 0.0116484813 20784.0426
50 -295.5030014356 0.347E-03 0.7841936293 0.0116517925 20819.4523
51 -295.5029289586 0.348E-03 0.7834164891 0.0116451032 21019.5324
52 -295.5029405753 0.342E-03 0.7837080813 0.0116440569 21596.6343
58 -295.5029134568 0.311E-03 0.7834636507 0.0116408596 21726.9814
59 -295.5029535023 0.308E-03 0.7839853278 0.0116436894 21753.2241
60 -295.5029691146 0.303E-03 0.7842677381 0.0116424753 21857.7376
61 -295.5029446161 0.299E-03 0.7841299144 0.0116383585 22034.9966
62 -295.5029503135 0.282E-03 0.7842956789 0.0116374615 22066.0654
63 -295.5029652040 0.278E-03 0.7843485636 0.0116397922 22279.4527
65 -295.5028006864 0.293E-03 0.7826936999 0.0116229660 22308.1867
67 -295.5028033632 0.291E-03 0.7826970855 0.0116231579 22395.6957
68 -295.5027642908 0.289E-03 0.7822874287 0.0116189654 22516.2833
69 -295.5027511887 0.288E-03 0.7823412969 0.0116151629 22689.1460
71 -295.5027601150 0.280E-03 0.7824711614 0.0116161491 22856.0043
72 -295.5027339342 0.278E-03 0.7822620570 0.0116125377 22873.9567
73 -295.5027284813 0.274E-03 0.7822421672 0.0116111897 22932.0145
74 -295.5026984808 0.264E-03 0.7820496169 0.0116072020 23123.6248
75 -295.5026973146 0.261E-03 0.7820161801 0.0116071481 23170.6702
76 -295.5026591257 0.260E-03 0.7815025101 0.0116047903 23266.4099
77 -295.5026063024 0.262E-03 0.7808893013 0.0116005350 23460.4517
78 -295.5026100103 0.259E-03 0.7809968716 0.0115998316 23610.4963
79 -295.5025640355 0.260E-03 0.7803936596 0.0115969363 23615.0974
80 -295.5025390956 0.258E-03 0.7801923176 0.0115938048 23796.5673
81 -295.5025186404 0.255E-03 0.7799944038 0.0115915536 23879.9954
82 -295.5025244064 0.252E-03 0.7800610076 0.0115916446 23997.5524
84 -295.5025695628 0.242E-03 0.7804583836 0.0115962526 24160.0591
85 -295.5026682089 0.259E-03 0.7814509004 0.0116059212 24248.2854
86 -295.5026908283 0.257E-03 0.7816929250 0.0116078490 24351.1270
87 -295.5027122116 0.255E-03 0.7819618640 0.0116095554 24634.3635
89 -295.5027754489 0.250E-03 0.7827714282 0.0116148500 24644.7658
91 -295.5027903331 0.245E-03 0.7829145393 0.0116164543 24856.4406
92 -295.5027502338 0.245E-03 0.7824198537 0.0116136641 24970.1183
93 -295.5027416632 0.237E-03 0.7824334531 0.0116117385 25072.4426
95 -295.5027677255 0.233E-03 0.7827904389 0.0116130896 25153.6073
96 -295.5027809169 0.231E-03 0.7828869686 0.0116148464 25245.0059
97 -295.5027194871 0.236E-03 0.7822268843 0.0116092119 25398.2539
98 -295.5027139135 0.234E-03 0.7821752375 0.0116084784 25415.2515
100 -295.5027198843 0.230E-03 0.7822189568 0.0116092652 25675.7650
103 -295.5027415465 0.223E-03 0.7824990996 0.0116108214 25740.7227
104 -295.5027281987 0.221E-03 0.7822867947 0.0116103150 25929.4633
105 -295.5027270112 0.219E-03 0.7822515757 0.0116103350 26062.8295
107 -295.5027395771 0.219E-03 0.7823651330 0.0116117383 26129.8375
108 -295.5027746525 0.217E-03 0.7827450749 0.0116144728 26136.8785
109 -295.5027729874 0.215E-03 0.7826690232 0.0116152958 26184.4195
110 -295.5027708508 0.213E-03 0.7826991646 0.0116147153 26294.9324
111 -295.5027842596 0.211E-03 0.7828194082 0.0116162073 26397.8739
112 -295.5027737104 0.210E-03 0.7826915059 0.0116152654 26455.8002
113 -295.5028174830 0.212E-03 0.7831902112 0.0116191025 26549.7155
114 -295.5028347366 0.211E-03 0.7833545110 0.0116208313 26682.1764
115 -295.5028335139 0.211E-03 0.7832738842 0.0116215503 26831.3154
117 -295.5028181434 0.208E-03 0.7831790297 0.0116195684 26866.5743
119 -295.5028188321 0.205E-03 0.7831816162 0.0116197187 26873.2684
120 -295.5028154009 0.204E-03 0.7830993589 0.0116199023 27068.7163
121 -295.5028175133 0.202E-03 0.7830670504 0.0116208780 27089.0412
122 -295.5028633895 0.205E-03 0.7836573560 0.0116240950 27158.0663
123 -295.5028814542 0.205E-03 0.7838279605 0.0116259965 27292.3262
124 -295.5028743357 0.201E-03 0.7836331690 0.0116271328 27475.9765
125 -295.5028623789 0.200E-03 0.7835070129 0.0116258675 27638.7223
126 -295.5028368492 0.200E-03 0.7832267788 0.0116236805 27842.5583
128 -295.5028304036 0.197E-03 0.7830170089 0.0116248135 28012.5364
131 -295.5028783543 0.196E-03 0.7835526831 0.0116291283 28096.0493
132 -295.5028648180 0.194E-03 0.7834546162 0.0116270807 28124.3933
134 -295.5028484734 0.191E-03 0.7832201563 0.0116262033 28242.2064
135 -295.5028544453 0.190E-03 0.7833599141 0.0116260222 28306.6745
136 -295.5028282215 0.190E-03 0.7830958737 0.0116232583 28451.1246
137 -295.5028111613 0.190E-03 0.7829680693 0.0116210461 28557.3313
138 -295.5028357455 0.190E-03 0.7832466772 0.0116231938 28739.3214
139 -295.5028167362 0.189E-03 0.7830115494 0.0116216811 28761.6828
141 -295.5028593037 0.193E-03 0.7833937153 0.0116266628 28853.1455
142 -295.5028688561 0.192E-03 0.7835215170 0.0116273248 28984.6976
143 -295.5028578424 0.191E-03 0.7834459738 0.0116259180 29045.5304
144 -295.5028555124 0.189E-03 0.7834453190 0.0116254847 29128.4783
145 -295.5028652439 0.188E-03 0.7835904269 0.0116260582 29188.2374
146 -295.5028373576 0.189E-03 0.7832618645 0.0116238458 29211.8293
147 -295.5028211693 0.188E-03 0.7830419054 0.0116230138 29365.8189
148 -295.5028693445 0.190E-03 0.7835481875 0.0116274662 29438.2004
149 -295.5028659614 0.188E-03 0.7834777376 0.0116276312 29556.2095
150 -295.5028881607 0.188E-03 0.7837602545 0.0116292870 29563.8036
151 -295.5028894587 0.187E-03 0.7837584308 0.0116294915 29664.9763
152 -295.5029171001 0.188E-03 0.7841227701 0.0116313742 29779.3432
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82650.280159 s ] [ CPU TIME: 5554057.480791 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82650.369994 s ] [ CPU TIME: 5554057.569696 s ] <<<<< ..
* Number of selectors 41929758
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8951486976391153
Summary at N_det = 41943020
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40892841
# PT2 -0.09398869 0.00018795
# rPT2 -0.09290804 0.00018579
#
# E+PT2 -295.50291710 0.00018795
# E+rPT2 -295.50183645 0.00018579
# ============ =============================
N_det = 41943020
N_states = 1
* State 1
< S^2 > = 7.406749568280709E-003
E = -295.408928407203
Variance = 0.784122770133214
PT norm = 0.107848848967535
PT2 = -9.398869289296127E-002
rPT2 = -9.290804465716876E-002
E+PT2 = -295.502917100096 +/- 1.879508732817618E-004
E+rPT2 = -295.501836451860 +/- 1.857898816414279E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.429729 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82672.642018 s ] [ CPU TIME: 5555215.803601 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 = 212.857674483092
Ven = -1115.60424111312
Vee = 312.314005728174
Vecp = 0.000000000000000E+000
T = 295.023632494652
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430099 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.872605 s ] [ CPU TIME: 5587931.803162 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430103 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.908290 s ] [ CPU TIME: 5587934.322728 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430115 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.950960 s ] [ CPU TIME: 5587937.336226 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.430126 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83129.074760 s ] [ CPU TIME: 5587946.013610 s ] <<<<< ..
* Number of unique beta determinants 5014081
* Number of unique alpha determinants 5024903
.. >>>>> [ RES MEM : 46.850376 GB ] [ VIRT MEM : 56.875130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154974.857292 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885226
* Number of threads for diagonalization 72
* Memory(Gb) 126.0933353602886
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

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