Merge branch 'develop' into dpd-exclusions
This commit is contained in:
Axel Kohlmeyer
@ -1,7 +1,7 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
lammps_version: 3 Nov 2022
|
||||
tags: slow, unstable
|
||||
date_generated: Fri Mar 18 22:17:38 2022
|
||||
date_generated: Sat Dec 17 23:00:39 2022
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -26,142 +26,142 @@ pair_coeff: ! |
|
||||
* * Si.b.meam.sw.spline Si
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -110.4685773088353
|
||||
init_vdwl: -110.45990817806636
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
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|
||||
2.0350171190213450e+02 2.9342452017616694e+02 1.9128146785117693e+02 -1.3797012820305963e+02 6.0431847076778510e+01 1.2362227514422503e+02
|
||||
init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
run_vdwl: -111.22630929183559
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
run_vdwl: -111.21659048600658
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.0268172075658492e+02 2.9202363331200354e+02 1.9043000043817165e+02 -1.3707745415338965e+02 6.0598083239028021e+01 1.2285776451761184e+02
|
||||
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|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 -2.2213122098447089e+00 -8.2219102349693984e-02 1.8569043534000080e+00
|
||||
30 -1.2752816277373864e+01 2.4795468764313537e+01 -2.1239324573748515e+01
|
||||
31 1.0972163329240701e+01 -4.5588375698197927e+00 -4.7869908799780365e+00
|
||||
32 1.0250061984028942e+00 -1.4743612310521961e+00 -3.5284731569219070e+00
|
||||
33 5.4538327077332127e-01 7.8615911602531590e+00 -2.6331024735532056e+00
|
||||
34 5.2364508196019209e+01 -2.1834356779138908e+01 2.1852462470193895e+01
|
||||
35 7.7239745337792087e-01 -2.4828689677368065e+00 6.0353567610222552e+00
|
||||
36 -4.1592314121759863e+01 5.3378122737562812e+01 4.8379946388391694e+01
|
||||
37 -1.1456952560401832e+00 -1.2960690800316954e+00 -6.8000337140193352e+00
|
||||
38 -1.1227602017822559e+01 1.6529641618878070e+01 -1.6889824660716410e+01
|
||||
39 -9.1938958651913938e-01 1.9471112748920445e+00 -3.2198805693822781e+00
|
||||
40 7.4050718754646585e+00 -3.8600411631398224e+01 -9.3537056118342079e+00
|
||||
41 -3.0229312818078165e+00 -6.2342550627164695e+00 -1.1833111961190037e+01
|
||||
42 -1.0336694715877714e+01 6.6354687142043485e+00 7.5168878239381076e+00
|
||||
43 -1.1637868235626810e+01 6.9696891071476665e+00 5.4371037833311089e+00
|
||||
44 6.0904513196304402e+00 -4.1975760185068047e+00 4.5054224621815724e+00
|
||||
45 1.6031315765437839e+01 -2.1394586514120038e+00 -2.7078408723361429e+00
|
||||
46 3.5948043061696824e+00 5.9275217477059945e+00 6.1074785077440854e+00
|
||||
47 -2.6391255276766992e+00 4.7863681670595222e+00 -1.3072321957877850e+00
|
||||
48 -5.5471981663752139e+01 2.5167897402815846e+01 -2.0344143018180695e+01
|
||||
49 -3.2526098388448768e+00 1.7194455454367283e+00 4.8130045427378230e+00
|
||||
50 -2.1910451325714845e+01 -2.7485335190262969e+01 -2.4262559250289886e+01
|
||||
51 -1.0565501586153097e+01 3.7572592869115532e+01 7.9831187165076036e+00
|
||||
52 -2.8044641239131578e+00 4.1696380611953190e+00 9.5523117595610074e+00
|
||||
53 3.5287651358156618e+00 -3.3421579723008881e+00 -6.5746035144914430e+00
|
||||
54 3.1296089184161161e+01 2.9418636142806918e+01 2.0199210426427342e+01
|
||||
55 4.1204287109949345e+00 1.7030760637765846e-02 -2.3522790658213930e+00
|
||||
56 -6.0369235940879911e+00 -2.8871731180420022e+00 -2.9896086478010102e+00
|
||||
57 2.1307462888977895e+00 -1.2434142909255332e+00 4.8929315574044434e+00
|
||||
58 -9.7169870210491620e+00 7.3813253707945155e+00 1.0719388370967391e+01
|
||||
59 -3.8916559500256014e+00 -1.5800121900587745e+00 -4.1928647410442981e+00
|
||||
60 6.6406627240187008e+00 -1.4050265401488096e+01 2.9636127557766176e+01
|
||||
61 1.2482906655377750e+01 -1.3384445091695822e+01 -5.4994898586073724e+00
|
||||
62 3.3195581608350606e+00 1.8799825808485258e+00 -7.1649172910789147e+00
|
||||
63 -7.7828693881668114e+00 3.8094361085430393e+00 1.0129025465982244e+00
|
||||
64 3.7000596982734959e+00 -1.2966233196575327e+01 -5.9930155597749764e+00
|
||||
1 -1.3259978633464177e+01 -1.2785532232507787e+01 -8.5197370183469303e+00
|
||||
2 5.0023463042634919e-01 -4.8629839983894687e+00 1.9764645477639764e+00
|
||||
3 -2.2677340380111897e+00 -2.3823801306646986e+00 -4.7863622705188522e+00
|
||||
4 1.3113537844730940e+01 -1.3489403159697542e+01 1.6007877153189018e+01
|
||||
5 1.3949863862840170e+01 1.1802451909716837e+01 1.8335098219605719e+01
|
||||
6 6.8700137988599668e+00 5.4631770212153274e-01 -7.7578735563235379e-01
|
||||
7 4.3213280095662221e+01 -4.8106538159631121e+01 -4.5410788094546071e+01
|
||||
8 -3.1267225367424112e-01 3.0619466622486655e+00 -5.0916205207462077e+00
|
||||
9 -2.7680066583528302e+00 7.7108162463904755e+00 3.2031999239646542e+00
|
||||
10 -5.7499735539633026e+00 -2.2513084672141246e+00 -1.4961584089763580e-01
|
||||
11 -1.9770454420993797e+00 -6.0859742805741157e-01 2.0310692906086936e+00
|
||||
12 6.9143079821127973e-01 1.5362150155123482e+00 1.9105459280617763e+00
|
||||
13 2.8821252136741036e+00 -5.0412776050744181e+00 -4.5774869468556183e+00
|
||||
14 -3.4026558408257607e-01 3.3455465711167331e+00 1.5416272679877727e+00
|
||||
15 3.0117991067172944e+00 -1.1326582425675449e+00 1.9346920772805363e+00
|
||||
16 -6.7251346010776007e+00 5.3239161230086847e+00 -5.2704570632624401e+00
|
||||
17 7.4914438512526793e+00 -7.8091780190082964e+00 8.7060720123349302e+00
|
||||
18 -4.1485327457855297e+00 -2.5358989211851095e+00 -4.2715522677312627e+00
|
||||
19 3.3928960221345994e+00 -5.0018476549734761e+00 8.4079123008469772e+00
|
||||
20 -9.9897044942485440e+00 -3.3300920928189734e+00 -4.6643377700872879e+00
|
||||
21 -6.1850637798823778e+00 3.3654986361588097e+00 -4.8255986905167108e+00
|
||||
22 3.6983153288358510e+00 3.1864500918260981e+00 -7.4235257572708291e-01
|
||||
23 -2.5750009268475167e+00 -4.3029075498683502e+00 -7.5353156249093223e+00
|
||||
24 4.5118949699368471e+00 3.6640567458950368e+00 1.0808635558626152e+01
|
||||
25 -1.9905849555362187e-01 -4.2464960192430805e+00 -5.5938409330784700e-02
|
||||
26 -1.0041301344608495e+00 1.8728517721776416e+00 -6.4399614508944172e+00
|
||||
27 -1.1363431093220604e+00 -5.5049477291890847e+00 -2.4416492572214263e-01
|
||||
28 8.1582963607510059e+00 -2.0697006063972636e+00 1.7453001192115123e+00
|
||||
29 -2.2213122145063657e+00 -8.2219125373579560e-02 1.8569043649968835e+00
|
||||
30 -1.2751938662307330e+01 2.4793741244844590e+01 -2.1237214938305609e+01
|
||||
31 1.0972168292596997e+01 -4.5588412158547982e+00 -4.7869954899032807e+00
|
||||
32 1.0250061092808203e+00 -1.4743612117243319e+00 -3.5284730537005391e+00
|
||||
33 5.4538221253924690e-01 7.8615914789139492e+00 -2.6331013470806925e+00
|
||||
34 5.2486931547333640e+01 -2.1884004475548586e+01 2.1893968170317077e+01
|
||||
35 7.7239787887230649e-01 -2.4828673998703619e+00 6.0353547166087589e+00
|
||||
36 -4.1530101704334513e+01 5.3296493449945032e+01 4.8304727868612716e+01
|
||||
37 -1.1456741162176780e+00 -1.2960801714813199e+00 -6.8000652143556461e+00
|
||||
38 -1.1227445979412337e+01 1.6529461582816090e+01 -1.6889583696345390e+01
|
||||
39 -9.1938960561536964e-01 1.9471112176329801e+00 -3.2198804999037716e+00
|
||||
40 7.4088379908548809e+00 -3.8614320146440100e+01 -9.3570332534589102e+00
|
||||
41 -3.0229506499150802e+00 -6.2342994850422304e+00 -1.1833145756819462e+01
|
||||
42 -1.0336604197023160e+01 6.6353075485251711e+00 7.5167730258326477e+00
|
||||
43 -1.1637778195494137e+01 6.9695856271463370e+00 5.4370328998343123e+00
|
||||
44 6.0904485274855276e+00 -4.1975820947018798e+00 4.5054170467968211e+00
|
||||
45 1.6031254396705599e+01 -2.1392555102605630e+00 -2.7076873780982331e+00
|
||||
46 3.5948075218533067e+00 5.9275221219429692e+00 6.1074811717880166e+00
|
||||
47 -2.6391206054786429e+00 4.7863663883409071e+00 -1.3072309977813386e+00
|
||||
48 -5.5594403994418371e+01 2.5217546159882438e+01 -2.0385639375558931e+01
|
||||
49 -3.2526134666777224e+00 1.7194495192628758e+00 4.8130021607449294e+00
|
||||
50 -2.1892633687672998e+01 -2.7457506105212300e+01 -2.4242705118718845e+01
|
||||
51 -1.0569276795989660e+01 3.7586501103592596e+01 7.9864439631038282e+00
|
||||
52 -2.8044621735529511e+00 4.1696365367253403e+00 9.5523111890623920e+00
|
||||
53 3.5287596696315706e+00 -3.3421549912652146e+00 -6.5745990319567866e+00
|
||||
54 3.1278267281173559e+01 2.9390812532904047e+01 2.0179362941646520e+01
|
||||
55 4.1204297618690076e+00 1.7031306830161741e-02 -2.3522777301755653e+00
|
||||
56 -6.0369254287992504e+00 -2.8871794964247837e+00 -2.9896043766168501e+00
|
||||
57 2.1307520645435751e+00 -1.2434173268184785e+00 4.8929341792886945e+00
|
||||
58 -9.7168295235679079e+00 7.3811310401646226e+00 1.0719299024637088e+01
|
||||
59 -3.8916657289633636e+00 -1.5800001191446256e+00 -4.1928629000664497e+00
|
||||
60 6.6397803880477504e+00 -1.4048535326399252e+01 2.9634022422542763e+01
|
||||
61 1.2482748007630276e+01 -1.3384249682560251e+01 -5.4994015730404975e+00
|
||||
62 3.3195599047315758e+00 1.8799804853587909e+00 -7.1649193418076056e+00
|
||||
63 -7.7828598440066212e+00 3.8094125465752326e+00 1.0129155683781550e+00
|
||||
64 3.6999675855963172e+00 -1.2966127466966569e+01 -5.9929472142538129e+00
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user