Merge branch 'lammps:develop' into fortran-fix-external
This commit is contained in:
hammondkd
@ -379,8 +379,9 @@ TEST(PairStyle, plain)
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EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
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EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
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// skip comparing per-atom energy with total energy for "kim" and "in.conp"
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if (std::string("kim") != lmp->force->pair_style &&
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std::string("in.conp") != test_config.input_file)
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if ((std::string("kim") != lmp->force->pair_style) &&
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(std::string("pod") != lmp->force->pair_style) &&
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(std::string("in.conp") != test_config.input_file))
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EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
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if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
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156
unittest/force-styles/tests/manybody-pair-pod.yaml
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156
unittest/force-styles/tests/manybody-pair-pod.yaml
Normal file
@ -0,0 +1,156 @@
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---
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lammps_version: 3 Nov 2022
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date_generated: Thu Dec 1 23:18:00 2022
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epsilon: 5e-11
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skip_tests:
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prerequisites: ! |
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pair pod
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: pod
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pair_coeff: ! |
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* * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta
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extract: ! ""
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natoms: 64
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init_vdwl: -528.2910264879091
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init_coul: 0
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init_stress: ! |2-
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8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00
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init_forces: ! |2
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1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00
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2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00
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3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01
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4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00
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5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01
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6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00
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7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00
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8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00
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9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00
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10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00
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11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00
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12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00
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13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00
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14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00
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15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00
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16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01
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17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01
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18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00
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19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01
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20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00
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21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00
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22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01
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23 2.9704272880493647e+00 5.6280520280509627e+00 4.4599373849291188e+00
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24 5.1191743796738054e+00 5.2439635854557300e+00 6.9669903792262637e+00
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25 3.1385438320794972e+00 1.5005115524258683e-01 3.5282799800496791e+00
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26 -1.4971212625777275e+00 -1.5993407658221612e+00 4.4215766627169029e-02
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27 5.8677239676274295e+00 -1.3937781993546274e+00 3.0680498990918013e+00
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28 1.6650007215138052e+00 1.4050177349920281e+00 1.1885511993248887e+01
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29 -8.9875167123509261e+00 8.8933864134358698e-01 -3.6241931326798387e+00
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30 -3.4012728709189108e+00 5.3067868144126020e+00 -1.7059788210178979e+00
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31 -1.6808177204782935e+00 3.6001199301353184e+00 -1.8965796755169291e+00
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32 -8.4589813130988354e+00 1.4471022875060062e+00 -1.9000039702897311e+00
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33 1.2004088752851128e+01 -7.6040571970971325e+00 8.9711523713098167e+00
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34 -5.7853936051884869e-01 -5.5952766750718474e-01 1.8048877814027433e+00
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35 1.7041340304224681e+00 -2.1620245429916412e+00 7.3832310666592491e+00
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36 1.0759330410207228e+00 -5.2129028438242146e+00 -1.6618705041668638e+00
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37 -4.3766428392731020e+00 6.0078246009400225e+00 -6.3940625140062162e+00
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38 5.0631928812981353e-01 -1.9854379582110893e+00 -8.7394124979891918e-01
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39 3.9645469430932123e+00 -4.0889983203207603e+00 -9.4674125279283405e+00
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40 1.1408365247060711e+01 -4.9051255563902521e+00 -3.5203986381487034e+00
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41 8.9930170478826255e-01 -2.9723940028022749e-01 -2.7822061438575032e+00
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42 -8.2546434609765491e+00 -5.0786202506116558e+00 -3.1610980747309330e+00
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43 1.7453841082299018e-01 -1.4317767182746747e+01 9.5388782303919595e-01
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44 9.2833287607601704e+00 -1.0681022246160646e+01 6.1028355724777370e+00
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45 -6.8974324969212919e-01 6.3655097649365064e+00 -8.9950272187335738e+00
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46 -1.9136248882346150e+00 -4.0755806589261594e+00 1.1571248503615134e+01
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47 6.3780001004629598e+00 5.1350413335416709e+00 2.8185819965629695e+00
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48 2.3349283531253415e+00 2.1970268162712099e+00 1.6856734874305396e-01
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49 -2.7493238702004135e+00 -1.1923367561779225e+01 -7.9142306720304925e+00
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50 2.1137961711743793e+00 7.2552695007878203e+00 -3.0372809596181289e+00
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51 -4.0124421354950526e+00 8.4837473611119112e+00 8.7141826644925846e+00
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52 1.1814661298567525e+01 -1.2353995700415600e+01 1.3991622034448220e+01
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53 5.1071497748726138e+00 7.9192961995549869e+00 3.0451616568663176e+00
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54 5.7344562859078723e+00 -5.6931437492303356e+00 -4.8826542194642482e+00
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55 7.3943947205193865e+00 -8.5087783592690300e+00 -9.0269109278555035e+00
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56 -1.2364980298872756e+00 2.8110998820116406e+00 -5.9239020363740682e+00
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57 6.7325527399301921e-01 -3.6874160252952128e+00 2.8091898013156175e-02
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58 7.1394993630780750e+00 -4.6917597169219567e+00 3.7096580604620573e+00
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59 7.1384731244518367e+00 4.5429051835770045e+00 -3.7696484765066689e+00
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60 -2.7523129793377530e+00 -1.3097943737066757e+01 -7.8971319483098377e+00
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61 -1.0075765403185517e+00 3.0273548833080430e+00 7.4229195890612620e-01
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62 -7.4584126192112432e+00 6.1810894357594544e+00 -4.7073228253497668e+00
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63 5.5714938235965326e+00 -7.2641750905285418e+00 -1.3520886322174430e-01
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64 6.4220149841744343e+00 6.1375922336668411e+00 1.4507671903798933e+01
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run_vdwl: -528.4347251401716
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run_coul: 0
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run_stress: ! |2-
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7.7971581234640315e+00 1.8180180509574915e+00 1.5567974498446516e+01 -2.9195299100177184e+01 1.1463660454201184e+02 -5.2901271066816291e-01
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run_forces: ! |2
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1 -2.3557887177307792e+00 6.5793731923015173e+00 6.3446661307546002e+00
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2 -6.2367472254464031e+00 -2.3761037176199591e+00 -5.8990027484700320e+00
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3 5.3238059272327787e-01 1.1536607145682118e+00 -8.5829897588453263e-01
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4 -4.3203333339340588e+00 6.6864673083581083e+00 3.4793826832962589e+00
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5 -1.7840492185151171e+00 -2.3155960934908837e+00 2.7377581222153680e-01
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6 2.8816106613622541e+00 7.4501692252795770e+00 1.7092006941013815e+00
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7 -2.8584187538461769e+00 -2.3893423666220168e+00 2.2712697534638027e+00
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8 2.6439659507712282e-01 1.5681078897310405e+00 -2.1056485467168455e+00
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9 -1.6108220540466460e+00 -6.1741812147002300e+00 -7.0538474688530526e+00
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10 -1.5537395777250562e+00 -4.3955446040745887e+00 -5.9667736677685053e+00
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11 8.0104517885225182e+00 -8.3131733252237368e+00 5.2213147662230943e+00
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12 -1.4435736887913940e+01 -8.9362068248018307e+00 -9.1408788688901357e+00
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13 -2.9914115492926050e+00 1.5429230434822207e+01 -9.0984604918070788e-01
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14 -5.4746584593313159e+00 9.9027748295330564e+00 2.2366269028203853e+00
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15 -1.0550844601713422e+01 9.6107656645359096e+00 -8.8185763639657502e+00
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16 4.5023825249444860e+00 2.6965293303384019e+00 1.6638570998809584e+01
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17 2.3773309428087694e+00 6.6422561690528514e+00 -1.0829016891781128e+01
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18 1.8114374434267531e+00 -3.0183319744394677e-01 9.6008681727027714e+00
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19 -4.5474501019651816e+00 -3.8744552075410721e+00 -2.7559291041454143e-01
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20 -1.7142681562663874e+01 3.3426003047767030e+00 1.1954254910500022e+00
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21 3.8576154875972057e+00 1.2952295974238952e+00 -6.8418604194700734e+00
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22 -1.6932518707227068e+01 7.9121058022000454e+00 -1.1375062696143653e+01
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23 2.9996562341895361e+00 5.6579801576633635e+00 4.4728006000546641e+00
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24 5.1680026224182871e+00 5.1810573601411045e+00 6.9298319426021155e+00
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25 3.1353884361512914e+00 1.6058771944664529e-01 3.4758213715479744e+00
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26 -1.5161565674716488e+00 -1.5510416049393845e+00 5.1443392259165305e-02
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27 5.8829868840537012e+00 -1.4576271120974353e+00 3.0939941761392094e+00
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28 1.6230499697020511e+00 1.4636285126942963e+00 1.1875062811913887e+01
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29 -9.0044083076844927e+00 8.9978643282364112e-01 -3.6333182759219680e+00
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30 -3.3592923882740333e+00 5.2571864710026954e+00 -1.7077396196968402e+00
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31 -1.6500480953824879e+00 3.5931111402419305e+00 -1.8893711494790042e+00
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32 -8.3873358693088083e+00 1.4007390010793448e+00 -1.9140680409249233e+00
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33 1.1929925271781036e+01 -7.5607293607213562e+00 8.9276374053193166e+00
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34 -5.8208023141639853e-01 -5.5745007964822024e-01 1.8277744619456637e+00
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35 1.7136741165547187e+00 -2.1140334235225700e+00 7.3627368355304368e+00
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36 9.8461575627457365e-01 -5.1895947221609999e+00 -1.7416681629788844e+00
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37 -4.3479597602556987e+00 5.9771199348457786e+00 -6.4035952128921325e+00
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38 5.4022686330729042e-01 -1.9715997267295688e+00 -8.5655067815022723e-01
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39 3.9223699424296088e+00 -4.0527508147694391e+00 -9.4209981476048874e+00
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40 1.1452927978439993e+01 -4.8883937399550499e+00 -3.5415966186040104e+00
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41 9.6744931407782142e-01 -2.1966543538862224e-01 -2.7321296820305050e+00
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42 -8.2423780480934816e+00 -5.1198905741883944e+00 -3.2132369293703431e+00
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43 1.3449232112837139e-01 -1.4266031489439955e+01 9.0529636113665890e-01
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44 9.2864716878942914e+00 -1.0653224674860530e+01 6.0756644746289155e+00
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45 -7.3279419010510516e-01 6.2791577709783972e+00 -8.9108524114379080e+00
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46 -1.9039679778788625e+00 -4.0528901631980760e+00 1.1630733460046352e+01
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47 6.3763337760997540e+00 5.1233125844104510e+00 2.8138206914970656e+00
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48 2.3380859800951628e+00 2.2326450966381390e+00 1.5287384487626418e-01
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49 -2.8014223230382376e+00 -1.2044581352367127e+01 -8.0347575819620474e+00
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50 2.1422145518477187e+00 7.2424826745901107e+00 -3.0637741546937911e+00
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51 -4.1001979259164552e+00 8.5374368127020315e+00 8.7144930213835430e+00
|
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52 1.1806523391252540e+01 -1.2284601329073553e+01 1.3944720496276224e+01
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53 5.1475653317387939e+00 8.0227245379881804e+00 3.2309313222296896e+00
|
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54 5.7087433874913218e+00 -5.6601583438330563e+00 -4.8237069484155661e+00
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55 7.3380406496835295e+00 -8.4939091917007623e+00 -8.9244600192476753e+00
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56 -1.2296439276523572e+00 2.7286867585656513e+00 -5.9003523038759793e+00
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57 6.7476852384192298e-01 -3.7254641308262482e+00 2.8703807089098310e-02
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58 7.1320373971199791e+00 -4.6322478918816286e+00 3.6412286305653043e+00
|
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59 7.1937029046281671e+00 4.5742558433451368e+00 -3.7956679883677404e+00
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60 -2.8288653495291820e+00 -1.3157182815231137e+01 -8.0095169657552905e+00
|
||||
61 -9.9276745329887783e-01 3.0408835454693719e+00 7.7871977254688995e-01
|
||||
62 -7.4381007616019534e+00 6.1448378054475778e+00 -4.6683183548425067e+00
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||||
63 5.5682593755810563e+00 -7.3119820285913608e+00 -2.0100166481798887e-01
|
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64 6.5075012240147911e+00 6.2545959336473818e+00 1.4555696233577285e+01
|
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...
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Reference in New Issue
Block a user