loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
f8b215b84d
Ec/furan/cc-pvdz/furan.restart.nofci.out

1089 lines
46 KiB
Plaintext
Raw Normal View History

update olympe
2020-11-16 08:38:49 +01:00
Date: 16/11/2020 08:38:08
===============
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 : furan.restart
Task server running : tcp://172.28.0.161:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048979 s ] [ CPU TIME: 2.870700 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063092 s ] [ CPU TIME: 3.631880 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075468 s ] [ CPU TIME: 4.315198 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088167 s ] [ CPU TIME: 5.085545 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100921 s ] [ CPU TIME: 5.875460 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104470 s ] [ CPU TIME: 6.111002 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109395 s ] [ CPU TIME: 6.423975 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113438 s ] [ CPU TIME: 6.674634 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117635 s ] [ CPU TIME: 6.959733 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119095 s ] [ CPU TIME: 7.062282 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232047 s ] [ CPU TIME: 13.567707 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236134 s ] [ CPU TIME: 13.844462 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242641 s ] [ CPU TIME: 14.284929 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245723 s ] [ CPU TIME: 14.493381 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 224.187426000000 s
wall time : 3.57030582427979 s ( x 62.7922192198266 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.095703 GB ] [ VIRT MEM : 5.199638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.728478 s ] [ CPU TIME: 231.570622 s ] <<<<< ..
Buffers : 25.31765 MB / core
9.473684 % in 3.65452504158020 s 96.3866920471191 MB
Molecular integrals provided:
Size of MO map 96.2114639282227 MB
Number of MO integrals: 4957842
cpu time : 291.986361000000 s
wall time : 4.48497414588928 s ( x 65.1032428509362 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.186095 s ] [ CPU TIME: 524.040493 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.201848 s ] [ CPU TIME: 525.141101 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.702775 s ] [ CPU TIME: 537.242412 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.703362 s ] [ CPU TIME: 537.242871 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.867138 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.467817 s ] [ CPU TIME: 539.979152 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.518772 s ] [ CPU TIME: 542.291770 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.519565 s ] [ CPU TIME: 542.348031 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 11.545307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.521083 s ] [ CPU TIME: 542.448792 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.524245 s ] [ CPU TIME: 542.657964 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.525028 s ] [ CPU TIME: 542.713688 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.532308 s ] [ CPU TIME: 543.222753 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.533070 s ] [ CPU TIME: 543.276630 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.982909 s ] [ CPU TIME: 570.672197 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011059 s ] [ CPU TIME: 571.150775 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.089712 s ] [ CPU TIME: 575.663953 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.091360 s ] [ CPU TIME: 575.779047 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.118853 s ] [ CPU TIME: 577.683673 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.185953 s ] [ CPU TIME: 582.369899 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.203466 s ] [ CPU TIME: 583.597002 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.204320 s ] [ CPU TIME: 583.657175 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.218588 s ] [ CPU TIME: 584.653801 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.221031 s ] [ CPU TIME: 584.824987 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.221402 s ] [ CPU TIME: 584.851266 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.223045 s ] [ CPU TIME: 584.966481 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.916021 s ] [ CPU TIME: 602.354038 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.916705 s ] [ CPU TIME: 602.354525 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.931837 s ] [ CPU TIME: 602.355236 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.957901 s ] [ CPU TIME: 602.394934 s ] <<<<< ..
* Energy of state 1 -228.6415273394435
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.046715 s ] [ CPU TIME: 619.422856 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.047632 s ] [ CPU TIME: 619.487754 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049185 s ] [ CPU TIME: 619.597508 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 619.629005 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.050011 s ] [ CPU TIME: 619.656302 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6415273394435
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* 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 : 9.169018 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.474780 s ] [ CPU TIME: 650.396988 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.857382 s ] [ CPU TIME: 650.778865 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.979053 s ] [ CPU TIME: 680.646518 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.337265 s ] [ CPU TIME: 695.381054 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2718772778477265E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64152734
# PT2 -0.96345581 0.00000000
# rPT2 -0.65841730 0.00000000
#
# E+PT2 -229.60498315 0.00000000
# E+rPT2 -229.29994464 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.641527339444
Variance = 2.49326829261870
PT norm = 0.680654506061799
PT2 = -0.963455813232857
rPT2 = -0.658417297147627
E+PT2 = -229.604983152676 +/- 0.000000000000000E+000
E+rPT2 = -229.299944636591 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.339850 s ] [ CPU TIME: 695.564635 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 = 161.108229838952
Ven = -857.907501960352
Vee = 239.572760716326
Vecp = 0.000000000000000E+000
T = 228.584984065631
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.412711 s ] [ CPU TIME: 700.707827 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.416276 s ] [ CPU TIME: 700.952576 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.419736 s ] [ CPU TIME: 701.191431 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.169910 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.287509 s ] [ CPU TIME: 747.492540 s ] <<<<< ..
* Energy of state 1 -228.6702588232758
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.718376 s ] [ CPU TIME: 764.925180 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.718763 s ] [ CPU TIME: 764.953318 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
update olympe
2020-11-16 08:40:24 +01:00
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6702588232758
.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.322624 s ] [ CPU TIME: 796.876224 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.322941 s ] [ CPU TIME: 796.876488 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.5655681637 0.00 2.4262251151 0.3956799766 0.2779
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.101429 s ] [ CPU TIME: 844.796739 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.101719 s ] [ CPU TIME: 844.796981 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4031260517389314E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67025882
# PT2 -0.89530934 0.00000000
# rPT2 -0.64148613 0.00000000
#
# E+PT2 -229.56556816 0.00000000
# E+rPT2 -229.31174495 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.670258823276
Variance = 2.42622511514295
PT norm = 0.629030982265333
PT2 = -0.895309340472265
rPT2 = -0.641486125366248
E+PT2 = -229.565568163748 +/- 0.000000000000000E+000
E+rPT2 = -229.311744948642 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.991420497304
Vee = 239.566850090192
Vecp = 0.000000000000000E+000
T = 228.646081744885
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6584 -229.75883370
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.607689 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.089776 s ] [ CPU TIME: 893.269987 s ] <<<<< ..
* Energy of state 1 -228.6932581376996
* S^2 of state 1 0.4053078479509033E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.519359 s ] [ CPU TIME: 910.292980 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.519743 s ] [ CPU TIME: 910.320607 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6932581376996
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.074567 s ] [ CPU TIME: 940.200899 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.074858 s ] [ CPU TIME: 940.201138 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.5330885085 0.00 2.3703065663 0.3436882566 0.2890
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.123241 s ] [ CPU TIME: 988.079112 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.123533 s ] [ CPU TIME: 988.079355 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7399734012237354E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.69325814
# PT2 -0.83983037 0.00000000
# rPT2 -0.62501876 0.00000000
#
# E+PT2 -229.53308851 0.00000000
# E+rPT2 -229.31827690 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.053078479509033E-002
E = -228.693258137700
Variance = 2.37030656627627
PT norm = 0.586249312699914
PT2 = -0.839830370849435
rPT2 = -0.625018762126267
E+PT2 = -229.533088508549 +/- 0.000000000000000E+000
E+rPT2 = -229.318276899826 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.054700142236
Vee = 239.556075859290
Vecp = 0.000000000000000E+000
T = 228.697136306295
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6415 -229.56619710
-0.6584 -229.66262758
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.136810 s ] [ CPU TIME: 1036.431470 s ] <<<<< ..
* Energy of state 1 -228.7116162278775
* S^2 of state 1 0.4449656870953611E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.583971 s ] [ CPU TIME: 1053.678820 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.584364 s ] [ CPU TIME: 1053.707108 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7116162278775
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.131326 s ] [ CPU TIME: 1083.536946 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.131616 s ] [ CPU TIME: 1083.537184 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.5117282941 0.00 2.3140919880 0.3167380565 0.3189
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.270216 s ] [ CPU TIME: 1132.738590 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.270513 s ] [ CPU TIME: 1132.738846 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1010482704175683
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71161623
# PT2 -0.80011207 0.00000000
# rPT2 -0.60764710 0.00000000
#
# E+PT2 -229.51172829 0.00000000
# E+rPT2 -229.31926333 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.449656870953611E-002
E = -228.711616227878
Variance = 2.31409198804074
PT norm = 0.562794861804223
PT2 = -0.800112066270025
rPT2 = -0.607647103641140
E+PT2 = -229.511728294148 +/- 0.000000000000000E+000
E+rPT2 = -229.319263331519 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.052736710322
Vee = 239.522396730187
Vecp = 0.000000000000000E+000
T = 228.710493913305
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6250 -229.35376794
-0.6415 -229.45428384
-0.6584 -229.55366170
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.388230 s ] [ CPU TIME: 1208.516300 s ] <<<<< ..
* Energy of state 1 -228.7313195133522
* S^2 of state 1 0.6087556288776127E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.887707 s ] [ CPU TIME: 1238.689386 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.888087 s ] [ CPU TIME: 1238.717231 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7313195133522
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.447633 s ] [ CPU TIME: 1281.778579 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.447922 s ] [ CPU TIME: 1281.778816 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
38 -229.4908688705 0.00 2.2551673559 0.2903803666 0.4037
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.325484 s ] [ CPU TIME: 1342.762407 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.325777 s ] [ CPU TIME: 1342.762652 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1300663100500088
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73131951
# PT2 -0.75954936 0.00000000
# rPT2 -0.58862439 0.00000000
#
# E+PT2 -229.49086887 0.00000000
# E+rPT2 -229.31994390 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.087556288776127E-002
E = -228.731319513352
Variance = 2.25516735592143
PT norm = 0.538869526509243
PT2 = -0.759549357171960
rPT2 = -0.588624390785725
E+PT2 = -229.490868870524 +/- 0.000000000000000E+000
E+rPT2 = -229.319943904138 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.064864979686
Vee = 239.492490003508
Vecp = 0.000000000000000E+000
T = 228.732825623874
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6076 -229.34100303
-0.6250 -229.34687262
-0.6415 -229.40532297
-0.6584 -229.48285355
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.609325 GB ] [ VIRT MEM : 36.661743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.551750 s ] [ CPU TIME: 1406.501002 s ] <<<<< ..
* Energy of state 1 -228.7575498749399
* S^2 of state 1 0.4169214636882548E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 30
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.670423 s ] [ CPU TIME: 1429.887593 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.670819 s ] [ CPU TIME: 1429.915759 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7575498749399
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.773953 s ] [ CPU TIME: 1465.663021 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.774258 s ] [ CPU TIME: 1465.663272 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -229.4716297392 0.00 2.1877228878 0.2613693620 0.7157
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.761670 s ] [ CPU TIME: 1552.110650 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.761962 s ] [ CPU TIME: 1552.110892 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1679090896386397
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75754987
# PT2 -0.71407986 0.00000000
# rPT2 -0.56611480 0.00000000
#
# E+PT2 -229.47162974 0.00000000
# E+rPT2 -229.32366468 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.169214636882548E-002
E = -228.757549874940
Variance = 2.18772288783667
PT norm = 0.511242957944903
PT2 = -0.714079864241199
rPT2 = -0.566114800094440
E+PT2 = -229.471629739181 +/- 0.000000000000000E+000
E+rPT2 = -229.323664675034 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.077547698006
Vee = 239.455523867800
Vecp = 0.000000000000000E+000
T = 228.756244116314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5886 -229.41724183
-0.6076 -229.38426769
-0.6250 -229.37265410
-0.6415 -229.40018769
-0.6584 -229.45168081
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.610817 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.014143 s ] [ CPU TIME: 1617.749491 s ] <<<<< ..
* Energy of state 1 -228.7910292062238
* S^2 of state 1 0.2234733752487445E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 59
* Number of unique alpha determinants 58
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.113135 s ] [ CPU TIME: 1641.517546 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.113537 s ] [ CPU TIME: 1641.546188 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7910292062238
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.203967 s ] [ CPU TIME: 1677.709219 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.204269 s ] [ CPU TIME: 1677.709469 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Reference in New Issue Copy Permalink