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This commit is contained in:
Mickaël Véril 2020-12-09 09:57:38 +01:00
parent a013d0b12e
commit 5e729a044d
10 changed files with 81387 additions and 2 deletions
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5
pyrazine/cc-pvdz/pyrazine.localized.nofci.out
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@ -4764,3 +4764,8 @@ Davidson Diagonalization
===== ================ =========== =========== ===== ================ =========== ===========
Iter Energy S^2 Residual Iter Energy S^2 Residual
===== ================ =========== =========== ===== ================ =========== ===========
1 -263.4391144260 0.005038 0.111E-02
2 -263.4488275407 0.006861 0.189E-03
3 -263.4491576244 0.007125 0.257E-04
4 -263.4492127027 0.007236 0.136E-05
5 -263.4492200892 0.007245 0.259E-06

7815
pyrazine/cc-pvdz/slurm-504433.out
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File diff suppressed because it is too large Load Diff

402
pyridazine/cc-pvdz/pyridazine.localized.nofci.out
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@ -4364,3 +4364,405 @@ Iter Energy S^2 Residual
109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139 109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139
110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009 110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009
111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549 111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549
113 -263.5095485266 0.190E-03 0.7129150187 0.0114214818 16727.7012
114 -263.5095355029 0.189E-03 0.7127960975 0.0114199393 16730.1579
115 -263.5095226570 0.188E-03 0.7126670163 0.0114185283 16820.5759
117 -263.5095263266 0.185E-03 0.7127426091 0.0114184389 16857.2269
118 -263.5095151728 0.183E-03 0.7125929427 0.0114178819 16882.1719
119 -263.5095267740 0.182E-03 0.7127053561 0.0114189395 16913.8850
120 -263.5095625273 0.183E-03 0.7130980975 0.0114224096 17030.6498
122 -263.5095856948 0.181E-03 0.7133483414 0.0114245345 17092.6569
123 -263.5096231231 0.183E-03 0.7137571521 0.0114280135 17200.9879
124 -263.5095949056 0.184E-03 0.7134595071 0.0114254742 17288.1853
125 -263.5095789088 0.183E-03 0.7132282101 0.0114246992 17378.7528
126 -263.5095888873 0.182E-03 0.7133466384 0.0114255537 17482.7595
127 -263.5096167438 0.183E-03 0.7136738556 0.0114276423 17491.9026
128 -263.5095983178 0.177E-03 0.7134643391 0.0114262130 17597.5979
129 -263.5095761667 0.177E-03 0.7132587629 0.0114237502 17655.5833
132 -263.5095611896 0.174E-03 0.7131296258 0.0114219242 17674.8260
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100763.351627 s ] [ CPU TIME: 6911758.138531 s ] <<<<< ..
* Number of generators 20965628
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100763.396323 s ] [ CPU TIME: 6911758.183063 s ] <<<<< ..
* Number of selectors 20965628
* 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 0.8951461606777359
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42060283
# PT2 -0.08894170 0.00017327
# rPT2 -0.08793744 0.00017131
#
# E+PT2 -263.50954453 0.00017327
# E+rPT2 -263.50854027 0.00017131
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.629016967669185E-003
E = -263.420602832942
Variance = 0.712958833564738
PT norm = 0.106865250540674
PT2 = -8.894169781412056E-002
rPT2 = -8.793743630683427E-002
E+PT2 = -263.509544530756 +/- 1.732713906494120E-004
E+rPT2 = -263.508540269248 +/- 1.713149428614821E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.45054903357
Vee = 295.626396787164
Vecp = 0.000000000000000E+000
T = 263.133256393305
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0896 -263.57646427
-0.0911 -263.56866847
-0.0924 -263.56666563
-0.0933 -263.57380452
-0.0957 -263.57736905
-0.0997 -263.57999876
-0.1067 -263.58073442
=========== ===================
* Number of unique beta determinants 3411277
* Number of unique alpha determinants 3431596
.. >>>>> [ RES MEM : 33.106037 GB ] [ VIRT MEM : 53.259392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118403.081034 s ] [ CPU TIME: 8106005.977912 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 -263.4206028330 0.005629 0.584E-03
2 -263.4255784713 0.006791 0.574E-04
3 -263.4257278046 0.006964 0.114E-04
4 -263.4257468049 0.007017 0.635E-06
5 -263.4257495255 0.007023 0.818E-07
6 -263.4257500115 0.007023 0.212E-07
7 -263.4257501261 0.007024 0.497E-08
8 -263.4257501547 0.007024 0.119E-08
9 -263.4257501617 0.007024 0.287E-09
10 -263.4257501633 0.007024 0.639E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.684834 GB ] [ VIRT MEM : 101.304886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292468.221546 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.747620 GB ] [ VIRT MEM : 52.867367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292472.060286 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4257501632615
* S^2 of state 1 0.7023717824585564E-02
* Saved determinants 41943017
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293033.196571 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293033.286989 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4257501632615
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293066.020181 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293066.106775 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42625545
* Number of fragmented tasks 11384
* Number of threads for PT2 72
* Memory (Gb) 36.89311330672354
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5117026738 0.102E-02 0.6902979125 0.0110137022 4922.0038
4 -263.5119419145 0.703E-03 0.6915838950 0.0110479402 5926.3245
5 -263.5109543034 0.113E-02 0.6832241325 0.0109192397 6783.5694
6 -263.5116822038 0.111E-02 0.6912964745 0.0109865292 7717.4972
7 -263.5121823263 0.106E-02 0.6967046149 0.0110313090 8353.0477
8 -263.5114826024 0.107E-02 0.6890834109 0.0109704715 9286.4257
9 -263.5118125879 0.976E-03 0.6923998134 0.0110046875 10130.5937
10 -263.5121298342 0.892E-03 0.6960030209 0.0110323363 10610.1480
12 -263.5120421640 0.783E-03 0.6945564693 0.0110316463 11044.5035
13 -263.5120630948 0.719E-03 0.6947629138 0.0110354857 11344.2167
14 -263.5120819831 0.665E-03 0.6941644876 0.0110479330 11930.2497
15 -263.5121562215 0.613E-03 0.6937486206 0.0110735374 12338.2884
16 -263.5122229868 0.577E-03 0.6944662806 0.0110790368 12705.3877
18 -263.5123127006 0.520E-03 0.6955876849 0.0110827904 13089.9579
19 -263.5121983489 0.490E-03 0.6937378212 0.0110851025 13771.9715
20 -263.5121502007 0.467E-03 0.6936585144 0.0110744704 14468.0537
21 -263.5120217269 0.463E-03 0.6922351879 0.0110622690 14955.1485
23 -263.5120054817 0.441E-03 0.6912994904 0.0110737025 15048.6304
24 -263.5120233540 0.422E-03 0.6916217506 0.0110727343 15276.4508
25 -263.5119916870 0.395E-03 0.6916433903 0.0110640718 15478.0708
26 -263.5119067661 0.389E-03 0.6914066405 0.0110477742 16089.6190
27 -263.5119113053 0.374E-03 0.6916714086 0.0110446223 16213.5370
28 -263.5118901104 0.340E-03 0.6916417334 0.0110388532 16682.4305
29 -263.5120576585 0.369E-03 0.6932748895 0.0110568693 17181.7749
30 -263.5122384978 0.364E-03 0.6951880689 0.0110742159 17635.3364
31 -263.5121396491 0.366E-03 0.6946872170 0.0110575440 17935.9547
32 -263.5120600641 0.363E-03 0.6940792436 0.0110463379 18323.6659
33 -263.5121481581 0.353E-03 0.6948998158 0.0110560965 18497.8810
34 -263.5120839508 0.349E-03 0.6941452290 0.0110513399 19076.2315
35 -263.5120317285 0.338E-03 0.6933683710 0.0110501310 19718.4959
37 -263.5120621488 0.329E-03 0.6939680540 0.0110488959 19823.6139
39 -263.5119216993 0.327E-03 0.6925263639 0.0110347202 19871.3894
40 -263.5119369320 0.318E-03 0.6929943718 0.0110323443 20062.8998
41 -263.5119286410 0.310E-03 0.6928907914 0.0110326439 20494.9282
42 -263.5119477052 0.303E-03 0.6930957185 0.0110349225 20802.8191
43 -263.5119579542 0.295E-03 0.6934076833 0.0110330657 21264.3547
44 -263.5120186514 0.295E-03 0.6940852604 0.0110386786 21629.2109
46 -263.5119914232 0.299E-03 0.6938408431 0.0110358931 21760.7208
47 -263.5121334799 0.326E-03 0.6952578225 0.0110502645 21975.0359
48 -263.5121964192 0.325E-03 0.6957119915 0.0110592136 22089.7829
49 -263.5121595278 0.327E-03 0.6954813374 0.0110540657 22317.1095
50 -263.5122105411 0.325E-03 0.6958900490 0.0110606859 22612.3358
51 -263.5121857717 0.319E-03 0.6957504150 0.0110565725 22711.6065
52 -263.5121993721 0.321E-03 0.6958637200 0.0110586436 22845.6218
53 -263.5122306264 0.316E-03 0.6961348927 0.0110626326 23011.4547
54 -263.5121973707 0.312E-03 0.6959160658 0.0110575088 23171.2897
55 -263.5121690147 0.294E-03 0.6954984633 0.0110571686 23351.3227
56 -263.5122840084 0.311E-03 0.6966611763 0.0110688632 23792.1249
59 -263.5122395396 0.301E-03 0.6963127106 0.0110626841 23922.9339
60 -263.5122261403 0.300E-03 0.6963472634 0.0110589788 24212.9148
63 -263.5122070847 0.290E-03 0.6961124617 0.0110571687 24314.6279
64 -263.5121787939 0.287E-03 0.6958951600 0.0110533042 24537.0987
65 -263.5121706913 0.283E-03 0.6957231855 0.0110535712 24962.0056
71 -263.5122410934 0.270E-03 0.6963709141 0.0110625609 25129.6640
72 -263.5122346951 0.263E-03 0.6962830972 0.0110624319 25185.8871
73 -263.5122652970 0.261E-03 0.6966308919 0.0110650976 25226.2145
74 -263.5122814953 0.258E-03 0.6967964774 0.0110667635 25469.8484
75 -263.5122945951 0.255E-03 0.6969577123 0.0110676216 25495.8140
76 -263.5122794073 0.252E-03 0.6968366389 0.0110659030 25646.2039
77 -263.5123087997 0.251E-03 0.6971178708 0.0110692986 25752.0577
78 -263.5122985526 0.248E-03 0.6969822926 0.0110683660 25953.2697
80 -263.5122966174 0.242E-03 0.6970803142 0.0110667379 26223.9877
82 -263.5122570453 0.234E-03 0.6965920832 0.0110643800 26371.8164
83 -263.5122643910 0.231E-03 0.6966253029 0.0110659348 26375.9287
84 -263.5122603574 0.228E-03 0.6965258150 0.0110661612 26546.2200
85 -263.5122727283 0.226E-03 0.6966282011 0.0110677765 26657.1447
86 -263.5122306520 0.227E-03 0.6961508896 0.0110642036 26808.7376
87 -263.5122369845 0.225E-03 0.6962331324 0.0110645463 27071.6646
89 -263.5121364291 0.230E-03 0.6954418712 0.0110508862 27097.4205
90 -263.5121241844 0.228E-03 0.6953244831 0.0110497573 27116.0153
91 -263.5121371982 0.226E-03 0.6954978445 0.0110507280 27366.2652
92 -263.5121081826 0.229E-03 0.6951449314 0.0110488959 27467.1601
93 -263.5120734186 0.229E-03 0.6948102204 0.0110451374 27542.0307
94 -263.5120967814 0.228E-03 0.6950062579 0.0110482640 27609.4749
95 -263.5121175011 0.227E-03 0.6952192285 0.0110501960 27667.0267
96 -263.5121150847 0.224E-03 0.6952029305 0.0110497726 27765.9048
97 -263.5121085931 0.222E-03 0.6951436614 0.0110490929 27996.4055
100 -263.5120487515 0.215E-03 0.6945259381 0.0110436573 28101.9017
101 -263.5120129410 0.216E-03 0.6941442280 0.0110403429 28111.6738
103 -263.5119790675 0.215E-03 0.6938036191 0.0110369602 28397.3539
104 -263.5119868312 0.213E-03 0.6939371044 0.0110371194 28529.1422
105 -263.5119957099 0.211E-03 0.6940590151 0.0110373478 28665.3538
107 -263.5120583101 0.218E-03 0.6947412849 0.0110432880 28711.2380
108 -263.5121013557 0.220E-03 0.6952665374 0.0110462997 28753.5441
109 -263.5120718070 0.220E-03 0.6949435709 0.0110436549 28812.8563
110 -263.5120642873 0.218E-03 0.6949217636 0.0110423211 28989.7866
111 -263.5120702924 0.216E-03 0.6949475005 0.0110433223 29096.0211
112 -263.5120430586 0.216E-03 0.6946914263 0.0110405437 29152.2343
113 -263.5120165049 0.211E-03 0.6944322545 0.0110377013 29307.1355
114 -263.5120043283 0.210E-03 0.6943472209 0.0110360608 29468.6208
115 -263.5119918154 0.208E-03 0.6942026221 0.0110349296 29564.4768
117 -263.5119714821 0.205E-03 0.6940040463 0.0110327150 29587.2617
118 -263.5119666980 0.204E-03 0.6939288896 0.0110326363 29661.0583
119 -263.5119620384 0.202E-03 0.6938734737 0.0110323555 29733.0918
120 -263.5119475811 0.201E-03 0.6936771737 0.0110316170 29943.3656
122 -263.5119598006 0.199E-03 0.6937985555 0.0110331090 30030.7750
123 -263.5119812190 0.200E-03 0.6939463301 0.0110355731 30221.9437
124 -263.5119631338 0.200E-03 0.6937515816 0.0110340674 30412.1856
125 -263.5119422571 0.199E-03 0.6935212101 0.0110320584 30544.1081
126 -263.5119417040 0.198E-03 0.6934285406 0.0110330877 30799.8605
128 -263.5119108773 0.197E-03 0.6931178185 0.0110301608 30991.8760
131 -263.5119307162 0.191E-03 0.6932557777 0.0110331680 31036.8126
132 -263.5119199249 0.190E-03 0.6931088575 0.0110324772 31091.4148
134 -263.5119675109 0.190E-03 0.6935642425 0.0110378439 31251.0206
135 -263.5119672575 0.188E-03 0.6935944531 0.0110374835 31362.8096
136 -263.5119699712 0.187E-03 0.6936045822 0.0110380349 31424.2772
137 -263.5119881451 0.187E-03 0.6937811951 0.0110399462 31626.0807
138 -263.5119805659 0.185E-03 0.6936623491 0.0110396495 31719.9001
139 -263.5120023437 0.183E-03 0.6938807349 0.0110415595 31730.2547
140 -263.5120126360 0.182E-03 0.6939456475 0.0110431008 31778.3158
141 -263.5119976994 0.182E-03 0.6937795187 0.0110417944 31867.5377
142 -263.5120156215 0.181E-03 0.6939774391 0.0110433236 32000.5617
143 -263.5120031100 0.180E-03 0.6938670561 0.0110420281 32175.8810
144 -263.5119698177 0.182E-03 0.6935147161 0.0110389668 32249.0721
145 -263.5119611714 0.181E-03 0.6934525689 0.0110378723 32297.2418
146 -263.5119516411 0.180E-03 0.6933345963 0.0110372858 32358.1247
147 -263.5119862458 0.179E-03 0.6936198757 0.0110421383 32534.1964
148 -263.5119977640 0.178E-03 0.6937318695 0.0110432781 32603.9828
149 -263.5119712031 0.179E-03 0.6934287529 0.0110411260 32745.7999
150 -263.5119623726 0.178E-03 0.6933357918 0.0110402058 32777.1547
151 -263.5119728791 0.177E-03 0.6934368690 0.0110414572 32845.2578
152 -263.5119757067 0.176E-03 0.6934798138 0.0110415710 33062.9936
153 -263.5119771964 0.175E-03 0.6934859575 0.0110419191 33170.2311
154 -263.5119940206 0.175E-03 0.6936384449 0.0110439008 33285.6246
155 -263.5119916668 0.173E-03 0.6935744262 0.0110441429 33488.2717
156 -263.5119854299 0.172E-03 0.6936340660 0.0110418852 33495.3107
157 -263.5119955432 0.171E-03 0.6937615067 0.0110425547 33608.6049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326825.292994 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326825.379710 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* 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 0.8985907900971558
Summary at N_det = 41943017
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42575016
# PT2 -0.08624538 0.00017121
# rPT2 -0.08530341 0.00016934
#
# E+PT2 -263.51199554 0.00017121
# E+rPT2 -263.51105358 0.00016934
# ============ =============================
N_det = 41943017
N_states = 1
* State 1
< S^2 > = 7.023717824585564E-003
E = -263.425750163261
Variance = 0.693761506704469
PT norm = 0.105083560653768
PT2 = -8.624537990101085E-002
rPT2 = -8.530341230288135E-002
E+PT2 = -263.511995543162 +/- 1.712074979950979E-004
E+rPT2 = -263.511053575564 +/- 1.693375785182134E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.45593165128
Vee = 295.616317408737
Vecp = 0.000000000000000E+000
T = 263.143571059122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0879 -263.59244752
-0.0896 -263.58685927
-0.0911 -263.58036431
-0.0924 -263.57647050
-0.0933 -263.57873226
-0.0957 -263.57964011
-0.0997 -263.58071665
=========== ===================
* Number of unique beta determinants 5205730
* Number of unique alpha determinants 5271610
.. >>>>> [ RES MEM : 49.920513 GB ] [ VIRT MEM : 65.415443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399782.114523 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885735
* Number of threads for diagonalization 72
* Memory(Gb) 126.8228211663663
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

12390
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