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add tests for pair style polymorphic

This commit is contained in:
Axel Kohlmeyer 2020-05-28 20:43:26 -04:00
parent d3e160f3d0
commit 9fc6abb2ef
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 404 additions and 0 deletions
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92
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:40:34 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
change_box all x final 0 18 y final 0 18 z final 0 18
input_file: in.metal
pair_style: polymorphic
pair_coeff: ! |
* * CuTa_eam.poly Cu Ta
extract: ! ""
natoms: 32
init_vdwl: -112.540387935517
init_coul: 0
init_stress: ! |2-
1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00
init_forces: ! |2
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
1 5.1104047916067052e-01 -2.1939944684027357e-01 8.4576032874873946e-02
14 1.6060668602637211e+00 -2.1413705272557282e+00 5.9289753074458167e+00
23 1.2947086210718493e+00 5.5113080947221302e+00 -1.4581873447345914e+00
run_vdwl: -114.579218859094
run_coul: 0
run_stress: ! |2-
1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
run_forces: ! |2
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02
14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00
23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00
...

156
unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml Normal file
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@ -0,0 +1,156 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:26:24 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8
input_file: in.manybody
pair_style: polymorphic
pair_coeff: ! |
* * GaN_sw.poly Ga Ga Ga Ga N N N N
extract: ! ""
natoms: 64
init_vdwl: -110.558587505304
init_coul: 0
init_stress: ! |-
-1.6871753140960841e+01 6.7120289611391286e+01 -2.6350807630371186e+01 -3.7494795095495206e+01 -3.5036126410883412e+01 3.0898629782251593e+01
init_forces: ! |2
1 -1.1876356686746147e+01 8.3228947849512878e+01 8.8917387625898012e+00
2 4.7296776233945348e+00 5.9647313236460253e-01 -9.3956721546004529e-01
3 -1.6045330981700412e-02 -6.7535865814758687e+00 1.4247262360590556e+00
4 2.1732620398553579e+00 8.9577905222859258e+00 8.4192920490925029e+00
5 4.1837921590018352e+00 1.1866420133320579e+01 2.1153051759137846e+01
9 -2.2384113017649545e+00 4.4536752704903400e+00 1.5096218238548453e+00
10 -2.9177426731426925e-01 -1.7303903390080693e+00 -1.3038967110556552e+00
11 -3.4983141002625708e+00 9.0652143349687826e+00 3.2178991471040082e+00
12 -9.9212036790697744e-01 2.2449356862892449e+00 2.9577096846264554e+00
13 -4.9316300937888069e-01 2.4422561908341036e+00 9.1219811758773617e-01
17 -1.8734015294806287e+01 3.0718420983330070e+01 1.1107207643605946e+01
19 -7.1238170210446949e-01 -2.1714784222861332e+00 3.1521235207803971e-01
8 -2.4317481980233051e+00 -2.2822568229610609e+00 3.4571517294012284e+00
25 3.4400858498533871e-01 1.5226731357055667e+00 -6.0820587782977578e+00
16 -3.1848477377047648e+00 6.6076663459050855e-01 2.5922723422669014e+00
27 1.1137706196275878e+00 5.8862855612158246e-02 4.0389979052289343e-01
18 1.0758770915143348e+01 -6.6194988940053658e+00 6.8483543911987832e+00
20 -6.2434030705621355e+00 -6.7516052940948521e+00 -4.5133702312336572e+00
21 5.2237364213406918e+00 2.9030600913792837e+00 5.9048187718238827e+00
24 2.2719438779448344e+00 2.5663554163640621e+00 9.8704278040802595e+00
26 1.0169145023293402e+00 4.9900797947442760e-01 -2.3444818586904415e-01
28 -2.7802655147758819e+00 -7.7736637855039681e-01 -9.3913183626105035e+00
29 -3.0027267996067777e+00 -3.0757159365914584e+00 6.7939382681691809e+00
32 -4.9670256055705408e-01 4.3000056772385467e+00 -1.4364174845027060e+00
33 -1.3596327450926818e+01 1.8414065535303045e+01 2.4334263710095701e+01
36 -5.3253768122809786e-01 -6.9422274314231169e-01 -2.2019860155014509e-01
7 4.2563687880916135e+00 4.0506626097092981e+00 4.3748195077329406e+00
41 1.1585103537587949e+00 5.0503755615975221e+00 -8.5430630696074650e-01
15 -4.6848914176164573e+00 4.4556948103194921e-01 -1.0791330113399094e+00
44 1.2694984075473326e-04 -2.7635220537281918e-01 2.6187403800177576e+00
6 7.8616535471324733e-01 1.5954258588644912e+00 5.1167669165787177e-01
49 4.4458115932912792e+00 -2.2959173243188595e+00 2.6540455608229876e+00
57 -6.4314667746578003e-01 -2.5995746206906561e-01 2.4684842120937420e-01
14 -6.0533578980418379e-01 2.0108343404544127e+00 -2.4054802910511142e-01
22 1.2537555380551291e+01 -1.0604620153104181e+01 -3.2880354910376319e+01
52 7.7471965556027609e+00 -8.2657558724752001e+00 3.9972347545367497e+00
23 5.7702309695920584e-01 2.8877157891265132e-01 5.5544328953631872e-01
30 1.0783647586182532e-01 -5.4641509054446882e+00 7.3374486675282335e-01
31 -6.4694659578752232e+00 5.7553633669109883e-01 -2.1973848204178221e+00
60 -2.6889428139329166e+00 -1.6475993616724236e+00 -7.0243130435758205e-01
34 -7.3629953239847454e+00 2.5605883637087925e+00 -5.4898025041264304e+00
35 1.3871854674124702e+00 2.7747076128110986e+00 -2.6257448062479676e+00
37 6.5898703758578989e+00 6.6508341602498744e-01 -1.6772014855456816e+00
39 1.9779086834666131e+00 -4.0384199145682480e+00 -7.8174849523008190e+00
42 1.9893929553260841e-02 9.0841234766752554e-01 -1.3315158150186110e+00
43 1.1430633351592987e+00 4.0282338029110338e+00 -1.1248415509691769e+00
45 -1.9076955138745046e+00 1.3903236004232424e+00 -1.2815693112841717e+00
47 -1.8581734433208236e+01 2.0739774918848162e+00 -5.4002387242185748e+00
38 1.7035656926068818e+01 -2.8571950398402265e+01 -1.3809923561275051e+01
51 -2.8777132956215135e-01 1.0135288187474920e+00 -6.9659813589718800e-01
40 2.0605775687918704e+00 -7.7402004101008171e-01 -1.6802151119150648e+00
46 -1.5632717229640027e+00 1.6285024746575694e-01 -4.1339579873977828e-01
48 -3.4369353064395689e+00 -2.6083655148640315e+00 1.9285780693031578e+00
59 1.0065893993811101e+00 1.9522168013291357e+00 -2.7320606701689365e+00
50 6.9157952496030912e+00 6.7983669013250916e+00 -8.7391056351942531e+00
53 2.4593632121410924e+00 1.5874078756976844e+00 9.7589780141945059e-01
54 1.7793110091954848e+01 -9.8334301284218412e+01 -2.4810713563228799e+01
55 1.0540520136483824e+00 -9.6004612877438511e-01 -2.0082647736978805e+00
56 1.4745164837558393e+00 -5.6319701841044774e+00 -1.0893415324199731e+00
58 -1.0698480722375397e-01 -1.4887976576832087e+00 3.2692801165676189e-01
61 -1.1049989258046302e+00 -9.8925992286869532e-02 -3.5975803029667830e-01
62 8.3847363183302388e+00 -7.9441779730970898e+00 -1.9428697652986431e+00
63 -6.4026447196181824e+00 -8.9658730208109318e+00 5.5791283935903966e+00
64 -5.7668345333930739e+00 -5.3444816699294773e+00 2.4892095494490190e+00
run_vdwl: -144.992990349495
run_coul: 0
run_stress: ! |-
-3.1701076082952088e+01 -3.7656770030899871e+01 -5.4490422529108301e+01 -1.1611843352902998e+01 -1.9941609984748986e+01 5.8892703036043648e-01
run_forces: ! |2
1 2.6001753980068312e+00 8.8453956044365452e+00 -9.8797166618993941e+00
2 4.7965777681525594e+00 3.1418955328442177e-01 -6.7264903627663886e-01
3 1.0165193459026138e+00 -6.9858270050310001e+00 1.8628184449968073e+00
4 3.8602538711737191e+00 8.4722642593294442e+00 8.8567452606533053e+00
5 1.4325862819782447e+00 9.6460774612528724e+00 1.8484498014247425e+01
9 -1.1481583330859353e+00 3.6688819286639918e+00 2.0596448842899480e+00
10 -1.5948540569760689e-01 -1.7804814659974553e+00 -1.0111342802770735e+00
11 -2.8695789524802331e+00 8.0006124848439448e+00 2.9516495359219297e+00
12 -1.3694287291703762e+00 2.6454487190474807e+00 2.8765938514624372e+00
13 -5.4843165416037032e-01 2.4178430786947298e+00 1.1398502101802370e+00
17 -1.1381825725808325e+01 1.2915502454739507e+01 5.1238681810529574e+00
19 -7.5431623569785000e-01 -2.1661936391034660e+00 2.4918735731106073e-01
8 -2.2825002748067025e+00 -2.1223012980285478e+00 3.5281401425639487e+00
25 1.7333054580403262e-01 1.3337276459680432e+00 -6.1609668099787775e+00
16 -3.0802569601088012e+00 9.5925986030005028e-01 2.2666056736776650e+00
27 1.2682618334346174e+00 -1.4700543015080925e-01 6.0935929813436018e-01
18 9.6111051916319816e+00 -4.7298952633755444e+00 5.5528105778138421e+00
20 -5.7550438939721049e+00 -5.8408478677394928e+00 -4.9085613229771701e+00
21 5.4549105790401802e+00 2.6630471078722162e+00 6.0325918454019254e+00
24 1.9791326592062606e+00 1.5389863050677755e+00 9.4124356044129698e+00
26 1.0230811841295624e+00 5.4629680416587312e-01 -2.0268842134531423e-01
28 -1.8827867210279361e+00 -8.0983579348143708e-02 -8.0957444624412709e+00
29 -2.7782453830324263e+00 -2.5573236098459677e+00 6.7705114865425902e+00
32 -7.1101699485116887e-01 2.7906283637156255e+00 -9.1751469515765138e-01
33 -6.8060323342038727e+00 1.2668101760691528e+01 1.0975710263736646e+01
36 -7.0034117601634915e-01 -7.3481334049701386e-01 -3.2923650090110673e-01
7 3.8845315180472229e+00 4.1363004105214696e+00 4.1612397006953481e+00
41 9.9038174862740713e-01 5.2034287095562535e+00 -9.2279549656139437e-01
15 -4.3970394902375318e+00 2.7529926135490668e-01 -1.0537111051268997e+00
44 -4.3138030953488220e-02 -2.1730377457745106e-01 2.5879362252594804e+00
6 9.9340453391254468e-01 1.6560100312784802e+00 7.8977347536819120e-01
49 4.1632394287441876e+00 -2.6793965025719482e+00 2.3094287627967724e+00
57 -6.9229115466318514e-01 -3.3674905932471810e-01 2.6880467900088900e-01
14 -6.4833543831883622e-01 1.8793140665316381e+00 -4.1708918178362042e-01
22 6.8075019401962757e+00 -6.2213593280347208e+00 -1.8529952635070035e+01
52 6.0477513556601279e+00 -6.8466072151236883e+00 2.9952979114061438e+00
23 4.6278885706494510e-01 3.8608940279342213e-01 8.5014465678374362e-01
30 4.8720777514052538e-01 -5.4014658873264407e+00 3.6862303261910623e-01
31 -6.7438316872628379e+00 4.4362126872178842e-01 -1.9853303658062882e+00
60 -3.0228065714741517e+00 -1.9614689041002695e+00 -9.8795271024452358e-01
34 -7.6430167294980933e+00 3.1186302206809264e+00 -6.4742189675725701e+00
35 7.0112612235293548e-01 3.2263957902917295e+00 -1.6627434314520302e+00
37 6.9659019279999326e+00 6.6687056140876833e-01 -1.7233441201475324e+00
39 1.2282661288072532e+00 -2.8886872299953255e+00 -8.5998645412511383e+00
42 -1.7823656100406512e-01 6.3207831041068252e-01 -1.2857226015957983e+00
43 7.5310776116899159e-01 4.0022631696456701e+00 -1.4783935084238897e+00
45 -1.9253816101880521e+00 1.3252488113122081e+00 -1.2487618876812336e+00
47 -1.8506359747177516e+01 6.3237428091566317e-01 -4.1112559217521163e+00
38 1.0144657031880191e+01 -1.0180115609902439e+01 -8.1296975662497548e+00
51 -7.6976444738773875e-01 7.2408105720737537e-01 -2.0882810980395097e-01
40 2.2197909873190063e+00 -7.9705770507637119e-01 -1.6269370534025505e+00
46 -1.4334721232398184e+00 1.8708798225467027e-01 -3.4929993475111276e-01
48 -3.3460942707282499e+00 -2.1689603476053896e+00 1.6173482627519267e+00
59 9.0492207431875471e-01 1.9820913506452942e+00 -2.6150393093642141e+00
50 6.3005475103750506e+00 5.0761727277929296e+00 -6.6034546604114785e+00
53 2.9350764434089260e+00 1.7618197320303048e+00 1.2296397931736294e+00
54 5.5219180293126131e+00 -2.1620842486142536e+01 -4.2059340473074602e+00
55 9.4497148035695844e-01 -8.8829453241008549e-01 -1.9741545697816292e+00
56 1.3986670274834250e+00 -5.8733780758809022e+00 -7.8406096467097630e-01
58 1.9591652237395313e-02 -1.3594894300349787e+00 3.5228908450816110e-01
61 -1.0808324746228049e+00 -9.8892831798155223e-02 -4.0399214029008695e-01
62 6.7102847473646960e+00 -7.3289558365414296e+00 -2.1817303825752870e+00
63 -5.6961477142673687e+00 -7.4946638072487755e+00 3.0071800556862467e+00
64 -5.4473739150961515e+00 -5.2320794746151691e+00 2.4517511318822947e+00
...

156
unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml Normal file
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@ -0,0 +1,156 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:29:01 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9
input_file: in.manybody
pair_style: polymorphic
pair_coeff: ! |
* * GaN_tersoff.poly Ga Ga Ga Ga N N N N
extract: ! ""
natoms: 64
init_vdwl: -112.241357306965
init_coul: 0
init_stress: ! |2-
4.3249132419495197e+02 6.1806988005325991e+02 4.8708813529781338e+02 -2.2467788013860402e+02 -1.5225332287691344e+02 1.2236676585794305e+02
init_forces: ! |2
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2 3.0977771717520954e+00 1.0739593384813553e+00 -4.6576264507651288e-01
3 9.8530602450832117e-01 -5.2416805937742517e+00 2.3321799148388038e+00
4 -9.9225324315448091e+00 1.5221288458098677e+01 8.8143676672282432e+00
5 3.2314320694378168e+01 1.1087279427646233e+02 1.3420046940012486e+02
9 4.4839529210690365e+00 5.4432932554408353e+00 1.0556917325814013e+00
10 -1.7521535083648562e-01 -1.0618497917189478e+00 -4.7535767072727675e-01
11 -2.2854505757948473e+00 5.1507466341367323e+00 4.5622702229903123e+00
12 -2.8113964035294297e+00 4.2388645326806227e+00 2.2147723017377579e+00
13 -1.2765060495244165e-01 1.0068988592168191e+00 -1.2365763873232410e-01
17 -2.3501002243763395e+01 3.3055061638078982e+01 1.7854192244654975e+01
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8 -1.2106106126943370e+00 -1.0004811284718682e+00 2.2528835072663225e+00
25 1.1442499752518618e+00 1.3049784576661452e+00 -3.9372445813136152e+00
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27 3.8681985124513663e-01 2.1817713130227312e-01 -7.4274211430628095e-02
18 8.0626637261147565e+00 -1.0097638287045562e+01 9.2069941284667038e+00
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21 4.0081675615990839e+00 2.6895369384044807e+00 4.1167490865191887e+00
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6 1.9715873814008808e-01 7.7695128654241785e-01 6.0931852686477728e-01
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57 -4.0596556673288997e-01 -9.5749284320264763e-02 9.3874613972158169e-02
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60 1.3469801683713634e-01 6.2189078552010812e-01 -3.2416745673411806e-01
34 -4.9077438486304317e+00 1.6092134233186410e+00 -1.5936338429999157e+00
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39 1.0238170156802811e+01 6.1259246571220871e+01 -6.9566508281160054e+01
42 3.1048969454169895e-01 7.0535058868601708e-01 -3.9123279022002549e-01
43 2.3421035807655830e+00 9.1704233370645483e-01 -1.7921408586477086e+00
45 -1.2462272926486704e+00 6.6243737496148558e-01 -3.9134993283158831e-01
47 -1.3714599075673763e+02 1.0122387435383013e+02 -6.1180372654184829e+00
38 2.2053662681085775e+01 -3.2675141691136901e+01 -1.9787196459938222e+01
51 -1.5107811740662136e-01 -9.5420656021299466e-01 -2.2740038600456280e-01
40 7.8343540459539973e-01 -2.0865227827621957e-01 -1.0896699134917764e+00
46 7.5199515301374475e-02 -3.7924801419959309e-01 -6.1781121018344654e-01
48 -1.8713289346764626e+00 -1.0088751558808138e+00 4.6162952627592091e-01
59 1.4812329930198839e-01 5.6950694539734759e-01 -1.1129911705762310e+00
50 4.8606176355069817e+00 8.2338518628894164e+00 -9.7207551169384487e+00
53 1.5020789095255760e+00 7.4762683643922823e-01 4.5499335434524368e-01
54 2.1648470709051230e+02 -3.2495513568950082e+02 -2.6797326382032088e+02
55 3.0448492140988748e-01 -5.7103418134695261e-01 -1.2743693125056259e+00
56 1.5544822032079768e+00 -4.5781311536801752e+00 -1.2969815929432023e+00
58 4.7136839274753717e-01 -6.9091586523089177e-01 5.5335017914685647e-01
61 -7.3439574845735711e-01 -2.1675143521702822e-01 -2.2874475272149264e-01
62 6.4996283247232540e+00 -7.4637247642767051e+00 -5.0174108531675454e+00
63 -5.7071873855477513e+00 -9.3348074441081295e+00 6.5081800066406998e+00
64 -4.5601626990206690e+00 -4.5257272492649570e+00 3.5749156843886922e+00
run_vdwl: -203.611092321268
run_coul: 0
run_stress: ! |-
-4.2049484348235183e+01 -5.9189088685535481e+01 -5.0689386485552980e+01 -1.8364326484744367e+01 -1.2822694127765459e+01 1.7363774136149935e+01
run_forces: ! |2
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2 3.7204026301607032e+00 5.0628621597397228e-01 -5.3413782443010405e-01
3 1.8471257413913276e+00 -6.2823444167750928e+00 1.3665870486084699e+00
4 -3.2320065638233331e+00 6.7270122311417211e+00 8.1723438304257279e+00
5 4.6217901401315915e+00 1.0863412036937085e+01 1.1126624417063194e+01
9 -5.7081176786978531e+00 5.1677579033206058e+00 4.4647480813472766e+00
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11 -2.4246549271165598e+00 5.7101324774375772e+00 4.9315474886301178e+00
12 -3.7965311006712561e+00 5.8417042217798363e+00 2.7925668054307655e+00
13 -9.3612493581427925e-02 1.1534950866682339e+00 1.0344539998300817e-01
17 -1.0130328608941838e+01 1.0319068327042208e+01 5.2364714182394518e+00
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8 -1.2232870679980579e+00 -1.0004421013562073e+00 2.3099733087226308e+00
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...