add unit test
This commit is contained in:
Axel Kohlmeyer
126
unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml
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126
unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml
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---
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lammps_version: 30 Jul 2021
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date_generated: Wed Aug 25 07:37:07 2021
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epsilon: 1e-13
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skip_tests: single
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prerequisites: ! |
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pair lebedeva/z
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atom full
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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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comm_modify cutoff 16.0
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post_commands: ! ""
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input_file: in.bilayer
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pair_style: hybrid/overlay lebedeva/z 16.0
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pair_coeff: ! |
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* * lebedeva/z CC.Lebedeva C C C
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extract: ! ""
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natoms: 48
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init_vdwl: 2360.887727742073
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init_coul: 0
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init_stress: ! |2-
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7.1534438224572805e+03 7.1506071494705675e+03 1.2432957453131402e-01 6.0801570724187187e+01 -4.2416974189084528e-01 -4.1193916014148946e-01
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init_forces: ! |2
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1 2.1495840130577207e+01 1.0830550834363393e+01 1.8137935918334763e-01
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2 2.0432731679228027e+01 -2.9803402182512952e+00 2.9547234413851053e-01
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3 -4.8985060153967197e+00 -9.7128366215365034e+00 -6.9787959311850667e-01
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4 -3.6336312277240337e+00 4.1491536645549818e+00 -2.2535747714880212e-02
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5 1.8637039516057627e+01 1.8350545450408632e+01 -8.4963587797541951e-01
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6 2.1978509714772208e+01 -2.2896971858809632e+01 1.5851082487276531e+00
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7 5.7882981559251903e+00 -3.2747398381846722e+00 -2.6785186626013253e+00
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8 2.8011201872602243e+00 4.0130567460874573e+00 6.5391174106545358e-01
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9 -5.5183912180745445e+00 -6.4520286657390269e-01 3.3999108034370462e-01
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10 -3.5784163550133425e+00 -1.3312366585172366e+00 5.1839410343883674e-01
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11 8.0095778679754766e+00 -6.4486468807024986e+00 1.9129315188663290e+00
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12 -4.6638820420353078e+00 6.2807012948457972e+00 2.3504043197356642e-01
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13 7.6647668430934512e+00 1.9936538042703436e+00 1.1077257631646276e+00
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14 3.1311603921764752e+00 3.1681317810687362e+00 8.1724855683560527e-02
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15 -7.4177741005960760e+00 -3.6505902172992770e+00 6.7596130715178948e-01
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16 6.6349798189248572e+00 4.0113344780571598e+00 -2.4779218479758697e-01
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17 -2.2003527625519665e+00 -5.7933643791213587e+00 1.3743201013525028e+00
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18 -1.1422558611501209e+01 -8.5134419415816898e-02 -4.2438172886105301e+00
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19 -8.9840415627894235e+00 7.7367145470319567e+00 3.6142925031041941e+00
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20 -2.2423164044595801e+01 -3.3938768287238785e+00 -2.0489354166661800e+00
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21 5.9629731843596563e+00 -6.9343942521608160e+00 -5.8664287078268817e-01
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22 5.9735322471575731e+00 8.0207062046718356e+00 -1.7623238911668899e+00
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23 -2.8380233720233623e+01 1.0629383056285256e+01 5.5374728115562033e-01
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24 -2.5388637572879826e+01 -1.2036571731634098e+01 -1.6563407517598749e-01
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25 -1.1960099659227481e+00 -2.9857363969328112e+00 7.0740379131610465e-01
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26 2.1855105137482354e+01 1.9266727846260551e+01 -3.2075250208177759e+00
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27 1.1983637463605305e+01 -1.9312471189040942e+01 -1.0914235916432231e+00
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28 7.9838045946520513e+00 1.7083340737692789e+00 3.2133634689936934e+00
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29 -5.4044069600908227e+00 7.9664368305733579e-01 -1.8142413401046531e+00
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30 2.7745905271455314e+01 1.3837114040403961e+01 -1.0723560560378711e+00
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31 1.4134615358350846e+01 -1.1778617115530899e+01 1.4851182928657196e+00
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32 2.7028435497781427e+00 -9.1442329169715875e-01 -9.9390439365278682e-01
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33 -4.2985646797249810e+00 -3.5098056165265207e-02 -1.2995310686118902e+00
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34 8.0623725935775532e+00 -3.1802252812619694e+00 2.5059613168559131e-01
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35 -2.0609840526644319e+00 2.4635581697784499e+00 -7.6644502196185194e-01
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36 1.3862350630299518e+00 -8.1449634234505619e-01 2.4775330435834246e+00
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37 -6.9582179612899253e+00 -8.6615786847650111e-01 -4.7949410796544534e-01
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38 6.1801653738680029e+00 5.9380560495578978e+00 -1.7084039437786178e+00
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39 -8.1244143916555842e+00 -5.2662515652224942e+00 1.0469396716401302e+00
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40 3.9250266079613696e+00 3.5329495713403900e+00 2.2118775484068798e+00
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41 -2.6931455570294290e+01 -9.9358510179082646e+00 3.5881896941421649e+00
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42 3.7477747246379050e+00 -5.9755802511749734e-01 -1.5638895204839454e+00
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43 -6.3748444831369673e+00 -1.5247249006280454e+00 -2.0982562793122876e+00
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44 -1.4267039472778967e+01 2.0748902403760514e+01 1.2889303111832842e+00
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45 -2.1335389998564661e+01 -2.2000115281198475e+01 1.8418216646303314e+00
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46 1.9531801570887555e-01 5.1858679287942744e+00 3.7725144324396798e-01
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47 4.4311536448901796e+00 -1.5561076109049006e+00 -2.9395615603743455e+00
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48 -1.7383570366990149e+01 7.2896550849931154e+00 7.1972181231369481e-01
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run_vdwl: 2360.161327097515
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run_coul: 0
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run_stress: ! |2-
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7.1445643663484225e+03 7.1567044663163206e+03 1.4212147439906483e-01 5.5300304683013415e+01 -3.8306950064604117e-01 -3.7050895704103859e-01
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run_forces: ! |2
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1 1.9420842377589814e+01 9.5013325689417290e+00 1.7609721453381699e-01
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2 1.8737496812823327e+01 -2.3387226029304533e+00 2.8921104855356095e-01
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3 -4.3186299346546519e+00 -8.7512311086837755e+00 -7.1766066501390724e-01
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4 -3.1319003905903462e+00 3.5590072460392959e+00 -1.7526561412397581e-02
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5 1.6792199910926755e+01 1.6365454560952386e+01 -8.7014653085458926e-01
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6 1.9846363618686624e+01 -2.0547191727012070e+01 1.6401889500191840e+00
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7 5.7060815032621450e+00 -2.7308400499434482e+00 -2.7349933966093021e+00
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8 2.7832474870715203e+00 3.3541698848498811e+00 6.7444512159616843e-01
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9 -5.0369085795409738e+00 -7.1557268283779596e-01 3.3931051877154195e-01
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10 -3.2587873527306841e+00 -1.1421718240221135e+00 5.2120602713186126e-01
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11 7.3473632320692364e+00 -5.8522771304925305e+00 1.9694215885096660e+00
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12 -4.3709295021800614e+00 5.7558282413702671e+00 2.2798139296144487e-01
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13 7.1157033827049156e+00 2.0708755120774378e+00 1.1223248028420918e+00
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14 2.9354573009373257e+00 2.8768154160414960e+00 8.8449732870980000e-02
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15 -7.0770925041064343e+00 -3.3845374889571276e+00 6.9850724887806404e-01
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16 6.1301527532850457e+00 3.7577496751492410e+00 -2.6446269330583860e-01
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17 -2.2230286618405661e+00 -5.0347473778524323e+00 1.4239799728780795e+00
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18 -1.0680153318678943e+01 -4.6261341933955091e-01 -4.3648787425781155e+00
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19 -8.1293677902039505e+00 6.5848221071033120e+00 3.7145536094962806e+00
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20 -2.0282191094695960e+01 -2.6088565663707506e+00 -2.1059479066196873e+00
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21 5.2175784187354264e+00 -6.0117971841792297e+00 -5.7199203340714710e-01
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22 5.1792796776909444e+00 7.1430799174956237e+00 -1.8047321470174762e+00
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23 -2.5542280937496248e+01 9.1486765335424298e+00 5.6899803320652897e-01
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24 -2.3159629396461831e+01 -1.0537329911456288e+01 -1.7599965042786367e-01
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25 -8.2943513848947825e-01 -3.0608845039274488e+00 7.4559253728086750e-01
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26 1.9714500510226785e+01 1.7065989119046563e+01 -3.2695187340288125e+00
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27 1.0655560826908285e+01 -1.7250583198713180e+01 -1.1064618206558723e+00
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28 7.5120916165120573e+00 1.8342454816641347e+00 3.2947715166978280e+00
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29 -4.5511588873314359e+00 5.4714534489459932e-01 -1.8543163433849958e+00
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30 2.5056830873002568e+01 1.2224500875079812e+01 -1.0900210710668765e+00
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31 1.2755552118209442e+01 -1.0312275039533361e+01 1.5249935384025117e+00
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32 2.6130622723957986e+00 -6.6120078334970622e-01 -1.0317112350634094e+00
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33 -3.8349355209272096e+00 1.7846636245871572e-05 -1.3306890346164337e+00
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34 7.5576490353003374e+00 -2.9269687180604316e+00 2.6493636248773594e-01
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35 -1.8356473512671103e+00 2.1374316961831799e+00 -8.1710932703289629e-01
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36 1.2276849720950831e+00 -7.3662599658881855e-01 2.5433673098673775e+00
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37 -6.5245701545521069e+00 -8.9514389622931190e-01 -4.9304572868283220e-01
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38 5.6884643265805819e+00 5.5229894692236927e+00 -1.7348379610509388e+00
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39 -7.5364203867882367e+00 -4.7990902146466885e+00 1.0719307064205941e+00
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40 3.6004916907143132e+00 3.1260993214823030e+00 2.2699993659629172e+00
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41 -2.4399724005125218e+01 -8.5963646372860989e+00 3.6630925900218325e+00
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42 3.0786439237296608e+00 -2.9358018340297787e-01 -1.6007207650212871e+00
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43 -6.0460115568958637e+00 -1.6664688787351791e+00 -2.1504955263884811e+00
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44 -1.2868653460795150e+01 1.8641178885202173e+01 1.3109589266412400e+00
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45 -1.9113266617394892e+01 -1.9622611791991883e+01 1.8639264872259769e+00
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46 -1.6835385400618069e-01 5.0741627690987547e+00 3.9265433469144118e-01
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47 3.9981010581382925e+00 -1.6376840923679119e+00 -3.0166184775741640e+00
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48 -1.5751323302842609e+01 6.2857985368367890e+00 7.2298741386372622e-01
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...
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