Loading unittest/force-styles/tests/manybody-pair-mliap_snap.yaml 0 → 100644 +157 −0 Original line number Diff line number Diff line --- lammps_version: 15 Jun 2020 date_generated: Tue Jun 23 06:48:10 202 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor pair_coeff: ! | 1*8 1*8 zbl 73 73 * * mliap Ta Ta Ta Ta Ta Ta Ta Ta extract: ! "" natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 init_forces: ! |2 2 -7.6696525239232614e+00 -3.7674335682223381e-01 -5.7958054718422796e+00 4 -4.7103509354198474e+00 9.2783458784125976e+00 4.3108702582741394e+00 5 -2.0331946400488965e+00 -2.9593716047756224e+00 -1.6136351145373165e+00 9 5.2043326273130175e-01 -2.9340446386400014e+00 -7.6461969078455798e+00 10 -6.2786875145099574e-01 5.6606570005199780e-02 -5.3746300485699585e+00 13 -3.2260600618006539e+00 1.3854745225224621e+01 -1.8038061855949397e+00 11 8.1946917251451801e+00 -6.7267140406524657e+00 2.5930013855034550e+00 12 -1.4328402235895096e+01 -8.0774309292156143e+00 -7.6980199570965535e+00 19 -2.9132243097469304e+00 -1.1018213008189472e+00 -2.8349170179881722e+00 21 3.9250706073854151e+00 -1.0562396695052101e+00 -9.1632104209006702e+00 8 2.7148403621334438e-01 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run_stress: ! |2- 3.7167872895847830e+02 3.7917710068041873e+02 4.0385320198584725e+02 -1.3691599706785620e+01 9.5517308985478394e+01 9.7589276560909521e+00 run_forces: ! |2 2 -6.0189354199893019e+00 -5.0918745113944830e-01 -5.3313245647285648e+00 4 -3.0213465402043487e+00 6.9725231357285153e+00 2.1167504663792407e+00 5 -1.7586848423194326e+00 -3.2933741468811117e+00 -9.3080751290254016e-01 9 8.0189242689618823e-01 -3.0847017825088363e+00 -6.9542340364711066e+00 10 -8.9128976791778891e-01 -6.7393019870597731e-02 -3.2723844475537320e+00 13 -4.8758021083011011e-01 1.0840591566757565e+01 1.4417301279067557e-01 11 4.5456393443054974e+00 -4.5148464719144279e+00 2.1620709337140723e-01 12 -1.0605260639103403e+01 -3.7437284480399842e+00 -4.2782571870680659e+00 19 -2.7367744247531327e+00 -8.2975485638465007e-01 -2.0790334392182368e+00 21 3.4454631697777542e+00 -7.8278081568080538e-01 -9.0435968147049799e+00 8 -5.4873779786283237e-02 1.5854566692139447e+00 -1.0066392618014397e+00 29 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-1.0733048030047021e+00 51 -1.7223504936880034e+00 9.2697024243389841e+00 7.0442106476591402e+00 25 6.1001404235466761e-01 -1.1881822928224532e+00 1.5040997261686671e+00 46 -2.2570016757486253e+00 -4.0040746828789366e+00 9.8689525243895222e+00 55 2.5539298626493867e+00 -5.6377686174334265e+00 -3.5151115361687300e+00 59 6.7962624211316438e+00 2.0240756728927010e+00 -8.0188277109815520e-01 63 4.4200660412946480e+00 -4.6975137723775253e+00 -2.5446183902678623e+00 20 -1.2201950287425831e+01 8.9293356122794254e-01 -6.4486216284158071e-01 50 3.4180454936299873e+00 5.0411589857253878e+00 -5.8332155561549115e-01 54 2.4972457061023641e+00 -3.7172022065563843e+00 -2.6131222195234560e+00 58 4.3539661764216335e+00 -1.4572581960607045e+00 -9.9173296914446007e-01 62 -5.1368600009373031e+00 3.5663926174152052e+00 -2.2708852648200208e+00 28 -3.1071530373299716e-01 1.5750530088540271e+00 9.6837465049814764e+00 ... unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml 0 → 100644 +161 −0 Original line number Diff line number Diff line --- lammps_version: 15 Jun 2020 date_generated: Tue Jun 23 06:28:49 202 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete variable newton_pair index on variable zblz1 index 49 variable zblz2 index 15 post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor pair_coeff: ! | 1*4 1*4 zbl ${zblz1} ${zblz1} 1*4 5*8 zbl ${zblz1} ${zblz2} 5*8 5*8 zbl ${zblz2} ${zblz2} * * mliap In In In In P P P P extract: ! "" natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 init_forces: ! |2 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 4 -2.0337936615474375e+00 2.9491894607511475e+00 9.8066478014365421e-01 5 -1.9807302026626257e+00 -4.1921845197040186e-01 -3.9514999290883601e-01 6 -1.0256636650331943e-01 2.3662295416638237e+00 9.0816298775387250e-01 7 -6.0657120592984948e-01 -8.0634286798072208e-01 2.1759740426498699e+00 8 6.0627276316788437e-01 1.0677577347039469e+00 -1.2887262448970853e+00 9 -3.0674852805674085e-01 -2.0605633540913710e+00 -2.5500662803249257e+00 10 -1.9428976574806139e-01 -1.4648835736857648e+00 -2.8490531930038245e+00 11 3.1532548864214434e+00 -2.9033258960601409e+00 2.2619034310429735e+00 12 -5.4038968585110823e+00 -3.2935652899479924e+00 -2.5707355493491781e+00 13 -6.1736753137043776e-01 5.1000477579656494e+00 -1.3304391624961633e+00 14 -1.4190543180546618e+00 3.3413841917147384e+00 4.6351390250498770e-01 15 -3.1131424694968604e+00 4.4700267996081555e+00 -3.2364337367424172e+00 16 1.7079914236492750e+00 -1.9995742761541913e-01 5.0185841295230240e+00 17 2.3724862536641012e+00 3.0987980523865000e+00 -3.4198379943456869e+00 27 1.9066785243503706e+00 -2.9510326328255049e-01 1.2119553206259739e+00 33 4.3597028481189959e+00 -2.6773596435480336e+00 3.1791467867699503e+00 44 3.0506037114469589e+00 -3.3226877009576863e+00 1.7796293414951667e+00 3 6.2372158338858497e-01 2.7149161557212964e-01 -4.8035793806964389e-01 18 -2.5111265055015947e-01 7.3348166166902828e-01 3.0622036193004099e+00 19 -1.2828262181283474e+00 -2.2345757410919127e+00 -3.3669351804164727e-01 21 1.3962036186373230e+00 3.9865506204929702e-01 -2.5893554970082704e+00 22 -5.1263732155413759e+00 3.6744897485626451e+00 -4.8303251395784246e+00 23 1.7617874308698238e+00 2.9253519141342759e+00 1.4679679444255609e+00 24 1.5937879337284910e+00 8.9992286487733819e-01 2.8087468575298824e+00 26 -3.5670456442877890e-01 -3.9811471877481980e-01 8.1854393579980245e-01 49 -2.3858202682345580e+00 -4.2223184267227767e+00 -2.7959407680025370e+00 1 -8.9407797360085417e-01 3.1174511790027033e+00 1.7848004756991056e+00 29 -2.7893073887365949e+00 7.8106446652879102e-01 -8.2039261846998079e-01 30 -1.8694503114341436e+00 7.0812686858708307e-01 -9.1751940639239338e-01 31 -7.0985766256762384e-01 8.6963471463259445e-01 -7.5188557225015273e-01 32 -2.4089849337056681e+00 4.0992982351371432e-01 -1.1381600041412421e-01 60 -2.2387715060954041e+00 -5.2442113310349816e+00 -2.6985516164859176e+00 25 1.0286448774492718e+00 -4.3669506584228501e-01 1.2594354985828644e+00 35 1.2413218618562072e+00 -4.1427608114771164e-01 2.5651243684278686e+00 36 -1.1152887975138681e-01 -2.3088354090108663e+00 -2.3687452176819115e-01 37 -2.1752322691080077e+00 1.9377327531750539e+00 -2.2419453197067281e+00 38 -9.9594979744324563e-01 -1.8147173502133507e-01 6.8832530755714350e-01 39 2.8779281856552128e+00 -1.7332955648283563e+00 -3.4260103364251724e+00 40 4.3351429466694649e+00 -2.2624572291840521e+00 -1.7065975882223487e+00 34 5.1607419486495609e-01 1.3141798772668922e-01 8.7023229642903210e-02 41 2.5124166305689100e-01 -4.2179260496370724e-01 -1.2503380336802215e+00 42 -3.5352439688397150e+00 -1.6053715846066683e+00 -6.7917775288119064e-01 43 8.4817996010401164e-01 -4.8899181684596407e+00 1.7369510897908452e-01 45 -1.8374092699066706e+00 1.5294723708757618e+00 -2.7502022232711760e+00 46 -9.1023563070749047e-01 -1.7778137773508695e+00 4.9843270240840001e+00 47 2.6124800260927614e+00 1.6175231582888077e+00 1.5805303054926736e+00 48 1.4743780750991404e+00 3.6707315780788008e-02 -2.9750115931287535e-01 59 2.9909449561888724e+00 2.1621928717215835e+00 -2.3820831167094303e+00 20 -5.9491949074906936e+00 3.2510448152978871e-01 6.8450449383664713e-01 50 2.4067134019907233e-01 2.8105796871762414e+00 -1.0687621004291805e+00 51 -1.7932456135513868e+00 2.6201558060481331e+00 3.7648454668413773e+00 52 4.6358669186214048e+00 -4.8660554435252061e+00 5.0894919019571017e+00 53 2.9898995132891715e+00 3.3216926541391611e+00 2.4227995842838892e+00 54 1.8732808586337415e+00 -3.0909639789911147e+00 -2.2880122319661975e+00 55 1.1426678804104569e+00 -2.5892472259617465e+00 -3.2449552890237303e+00 56 -1.1541931360327828e-01 -8.3260558816076080e-02 -1.7966753733604066e+00 58 2.4813755367140664e+00 -1.2765007868407994e+00 1.5628981219370055e+00 28 2.5221087546188337e-01 1.4370172575473001e+00 4.1039332214108235e+00 57 -1.2751171337205386e-01 -8.8899643643851600e-01 -5.0726814112212137e-02 61 -1.0184694703280139e+00 1.5256818152660501e+00 -1.0113329140640543e+00 62 -2.7862663394350529e+00 2.5876139756856724e+00 -1.7815179130043091e+00 63 2.4339134295594320e+00 -3.1961735689987627e+00 -4.7891394265908005e-01 64 3.0382364587319786e+00 3.0430454898558628e+00 5.3416679902175552e+00 run_vdwl: -187.654391839485 run_coul: 0 run_stress: ! |2- 2.1286434186597299e+02 2.1516140376524689e+02 2.2014270591458128e+02 -4.1189309434632548e+00 2.5671737667284461e+01 3.4094574165482725e+00 run_forces: ! |2 2 -2.2299658853721507e+00 -7.5585568905659772e-01 -1.5309002377019625e+00 4 -1.6432999484262130e+00 2.7237882915593326e+00 4.6054246395477350e-01 5 -1.9915642544829777e+00 -5.0514454245912876e-01 -2.4023101827231486e-01 6 3.1580339744901054e-01 2.2624378988705449e+00 1.0700232878883553e+00 7 -4.3667900724171116e-01 -4.6326888074447586e-01 1.8815161287461819e+00 8 4.0891558557491903e-01 9.8444761132021974e-01 -1.1994011642190254e+00 9 -3.9943153478794785e-01 -2.2209279455737687e+00 -2.5915912103444536e+00 10 -1.9471351965318492e-01 -1.4496690804153829e+00 -2.2623893657434921e+00 11 2.4362905726150617e+00 -2.3810030225467420e+00 1.8905835689476449e+00 12 -4.8961713945288228e+00 -2.6394975897948645e+00 -2.0372233198924476e+00 13 1.3378868571704855e-01 4.5775961871578907e+00 -9.1227708328467871e-01 14 -1.5297526207810295e+00 3.0522662572662123e+00 4.9107580456119615e-01 15 -2.6765425425933334e+00 3.8247215679835032e+00 -2.5375795218582140e+00 16 1.5196290196835556e+00 -3.2914146438877845e-01 4.1849431488039270e+00 17 2.0043578760825422e+00 2.8234226231079971e+00 -2.9923076186199409e+00 27 1.9119897296615496e+00 -3.9246942513009608e-01 1.2080897134421995e+00 33 3.7351462993820155e+00 -2.1144175359802881e+00 2.6418390367829723e+00 44 2.9022254223989687e+00 -3.0658233607366552e+00 1.4095258293816753e+00 3 2.8912410060638449e-01 4.3705738858658072e-01 -2.1722808227079787e-01 18 -5.0347976264338157e-01 8.8149323898758825e-01 2.9370157524159088e+00 19 -1.4078018510609771e+00 -2.2820746919860460e+00 -3.7825546052718551e-01 21 1.4678310024890893e+00 1.7118675240828019e-01 -2.7319662502952085e+00 22 -4.2798753174007320e+00 3.0607656650226183e+00 -3.9192708818666397e+00 23 1.8070160916189471e+00 2.8893260418555005e+00 1.4715768249778427e+00 24 1.7943331384890664e+00 5.6727833662929228e-01 2.4453386937887518e+00 26 -4.7367357683059208e-01 -2.6670219998362554e-01 8.5910453505401185e-01 49 -2.4980250315840102e+00 -4.2937298563437452e+00 -2.7685866462265638e+00 1 -7.3369133823406019e-01 2.7667970855721902e+00 1.6328050345720770e+00 29 -2.7287724915818701e+00 7.5140952246304527e-01 -7.1978618410779327e-01 30 -1.6121881543481651e+00 4.7145279745822616e-01 -9.4382533006887137e-01 31 -6.9302105329787711e-01 8.6622808992775280e-01 -7.1688447301762670e-01 32 -2.1877722619109301e+00 3.1241022059139323e-01 -2.0363529214606668e-01 60 -2.2516089079595991e+00 -4.9525359014312302e+00 -2.6471467342704198e+00 25 9.4127417840102356e-01 -3.2082226320612112e-01 1.0317887157557417e+00 35 1.2481610501512823e+00 -1.4422631315933354e-01 2.3732508438175111e+00 36 -4.1515332308320341e-01 -2.0958691183365024e+00 -6.0782500168499043e-01 37 -1.8737832564668908e+00 1.5868160141680490e+00 -2.1502811274719473e+00 38 -8.3799314060680841e-01 -1.1168329368636565e-01 7.5420009101162666e-01 39 2.4623601668269171e+00 -1.3731570495025507e+00 -3.1300208221580808e+00 40 4.2396805048038306e+00 -1.9896514878251730e+00 -1.6439304927095406e+00 34 4.3814257629996445e-01 1.4381263658420362e-01 1.5892319607512650e-01 41 4.5291426717441718e-01 -2.1649648555890250e-01 -1.0103115219148269e+00 42 -3.4063198353809976e+00 -1.7197481999679383e+00 -7.1574757576947656e-01 43 6.7969745762235467e-01 -4.4139560697511886e+00 -7.1374160410194093e-02 45 -1.8021584516545357e+00 1.1139426059206683e+00 -2.3612665451280677e+00 46 -6.4055392057875782e-01 -1.5437936507527341e+00 4.7629947723944017e+00 47 2.4596732256156790e+00 1.3839195366764618e+00 1.4983351229907567e+00 48 1.4286951465559086e+00 2.5226997121024208e-01 -3.1703206977278198e-01 59 2.7939168112815249e+00 2.0644797911549686e+00 -2.2194096868290583e+00 20 -5.3044185428231110e+00 -5.5789399083649077e-02 4.5964111618433978e-01 50 2.3859148339052361e-01 2.5999038034992537e+00 -1.1882197967404982e+00 51 -1.8541927042572204e+00 2.5220449582545088e+00 3.6251170038994083e+00 52 4.0017526007315150e+00 -3.9563125820844296e+00 4.1997432909076826e+00 53 2.9944010593604045e+00 3.2831372076580529e+00 2.6928034831187961e+00 54 1.5871022597839053e+00 -2.8228944858891403e+00 -1.9576122929926121e+00 55 6.8049238759975206e-01 -2.2839449322075804e+00 -2.6675101357177620e+00 56 -1.1904103145926614e-01 -4.1523795497198490e-01 -1.6223721062486220e+00 58 2.4136361939725424e+00 -9.4464777619607587e-01 1.2128229032096640e+00 28 1.8999192393940767e-01 1.6499913470409551e+00 3.7514920356690027e+00 57 -1.3403241451059458e-01 -1.1130134152852698e+00 -1.0367473155144701e-01 61 -9.1969687435720449e-01 1.4906668816471547e+00 -9.1416116187656105e-01 62 -2.5974358252612548e+00 2.3448472464785857e+00 -1.4775087114289507e+00 63 2.3319640999455045e+00 -3.2577489670850390e+00 -4.7807587290002118e-01 64 2.9639114599347867e+00 3.0313370540601516e+00 5.0817272896875902e+00 ... 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unittest/force-styles/tests/manybody-pair-mliap_snap.yaml 0 → 100644 +157 −0 Original line number Diff line number Diff line --- lammps_version: 15 Jun 2020 date_generated: Tue Jun 23 06:48:10 202 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor pair_coeff: ! | 1*8 1*8 zbl 73 73 * * mliap Ta Ta Ta Ta Ta Ta Ta Ta extract: ! "" natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 init_forces: ! |2 2 -7.6696525239232614e+00 -3.7674335682223381e-01 -5.7958054718422796e+00 4 -4.7103509354198474e+00 9.2783458784125976e+00 4.3108702582741394e+00 5 -2.0331946400488965e+00 -2.9593716047756224e+00 -1.6136351145373165e+00 9 5.2043326273130175e-01 -2.9340446386400014e+00 -7.6461969078455798e+00 10 -6.2786875145099574e-01 5.6606570005199780e-02 -5.3746300485699585e+00 13 -3.2260600618006539e+00 1.3854745225224621e+01 -1.8038061855949397e+00 11 8.1946917251451801e+00 -6.7267140406524657e+00 2.5930013855034550e+00 12 -1.4328402235895096e+01 -8.0774309292156143e+00 -7.6980199570965535e+00 19 -2.9132243097469304e+00 -1.1018213008189472e+00 -2.8349170179881722e+00 21 3.9250706073854151e+00 -1.0562396695052101e+00 -9.1632104209006702e+00 8 2.7148403621334438e-01 1.3063473238306025e+00 -1.1268098385676197e+00 29 -6.6151960592236190e+00 1.6410275382967952e+00 -1.0570398181017480e+00 16 3.7310502876344760e+00 1.9788328492752696e+00 1.5687925430243098e+01 17 5.0755393464331515e+00 6.1278868384113512e+00 -1.0750955741273687e+01 27 4.3406014531279222e+00 -2.9009678649007347e+00 5.2435008444617166e+00 3 -2.9221261341044469e-01 -1.2984917885683769e+00 2.2320440844884373e+00 18 1.7371660543384104e+00 3.0620693584379275e+00 7.2701166654624956e+00 24 3.1860163425620680e+00 4.7170150104555351e+00 6.3461114127051061e+00 26 -1.8170871697803483e+00 -3.7700946621068332e-01 6.2457161242681802e-01 1 -3.7538180163781281e+00 8.8612947043788459e+00 6.7712977816731925e+00 32 -7.8831496558114598e+00 4.7917666582558249e-01 8.5821461480120664e-01 36 1.7666626040313678e+00 -4.4698105712986056e+00 2.0563602888033050e-01 37 -3.8714388913204454e+00 5.6357721515897268e+00 -6.6078854304621739e+00 7 -3.0573043543220679e+00 -4.0575899915120344e+00 1.5283788878527855e+00 41 2.4000089474498232e-01 1.0045144396502841e+00 -2.3032449685213674e+00 45 -1.8910274064700999e-01 3.9137627573846210e+00 -7.4450993876429434e+00 15 -8.6349846297037978e+00 9.1996942753987128e+00 -9.5905201240122828e+00 33 1.0742815926879521e+01 -5.8142728701457003e+00 9.7282423280124668e+00 44 8.0196107396135172e+00 -8.1793730426384510e+00 3.5131695854462555e+00 6 1.8086748683348595e+00 4.6479727629048604e+00 3.0425695895914578e-01 49 -2.3978299788759889e+00 -1.2283692236805230e+01 -8.3755937565454222e+00 53 5.8389424736085607e+00 7.5295796786576119e+00 5.5403096028203374e+00 14 -2.9498732270039882e+00 8.5589611530655603e+00 2.0530716609447491e-01 23 2.8936071278420714e+00 5.3816164530412882e+00 7.4597216732837177e+00 40 9.5193696695210672e+00 -7.0213638399035494e+00 -1.5692669012530698e+00 57 2.1375440189893022e+00 -1.3001299791681298e+00 -8.9740026386466110e-01 61 9.6892046530363873e-01 3.6493959386458283e+00 -8.3809793809505218e-01 31 -3.1645464836586603e+00 3.4678442856970015e-01 -3.0903933004747017e+00 48 2.1755560727357048e+00 2.9996491762493229e+00 -9.9575511910098058e-01 22 -1.5634125465245702e+01 8.9090677007239911e+00 -1.2750204519006152e+01 52 1.2943573147098915e+01 -1.1745909799528659e+01 1.6522312348562515e+01 30 -3.6949627314218136e+00 2.0505225752289307e+00 -1.5676706969561185e+00 56 -3.5699586538972254e-02 1.5545384984529775e+00 -5.2139902048630420e+00 60 -5.1586404521695721e+00 -1.5178664164309573e+01 -9.8559725391425026e+00 64 7.5837965251215627e+00 7.5954689486766194e+00 1.6804021764142050e+01 35 2.5212001799950725e+00 -2.2938190564661243e+00 5.7029334689778004e+00 39 4.1718406489245954e+00 -6.3270387696640595e+00 -1.1208012916569130e+01 42 -9.4741999244791391e+00 -6.3134658287662759e+00 -3.6928028439517928e+00 34 -1.3523086688998043e+00 -1.1117518205645371e-01 1.6057041203339621e+00 43 2.7218639962411589e-01 -1.3813634477251094e+01 5.5147832931992469e-01 47 5.1131478665605368e+00 2.3800985688973464e+00 5.1348001359881970e+00 38 1.4632813171776620e+00 -3.3182377007830421e-01 -8.4412322782159954e-01 51 -3.0166275666360338e+00 1.1037977712957444e+01 8.8691052932904118e+00 25 8.8078411119651601e-01 -1.4554648001614772e+00 1.6812657581308250e+00 46 -3.5282857552811713e+00 -5.1713579630178099e+00 1.2477491203990516e+01 55 4.9846400582125172e+00 -8.4400769236810991e+00 -6.5776931744173242e+00 59 9.0343971306644413e+00 4.2302611807585278e+00 -1.8088550980511922e+00 63 5.8570431431678962e+00 -6.2896068000076291e+00 -3.8788666930728652e+00 20 -1.6464048708371493e+01 2.4791517492525514e+00 3.4072780064525776e-01 50 3.6161933080447870e+00 5.6291551969069200e+00 -6.9709721613230791e-01 54 4.6678942858445627e+00 -5.7948610984029827e+00 -4.7138910958393687e+00 58 5.2652486142639470e+00 -2.5529130533710904e+00 2.0016357749194574e-01 62 -6.2693637951458747e+00 5.5593866650560697e+00 -4.0417158962655790e+00 28 -7.0542478046176460e-01 1.0981989037209763e+00 1.3116499712117605e+01 run_vdwl: -489.468066110652 run_coul: 0 run_stress: ! |2- 3.7167872895847830e+02 3.7917710068041873e+02 4.0385320198584725e+02 -1.3691599706785620e+01 9.5517308985478394e+01 9.7589276560909521e+00 run_forces: ! |2 2 -6.0189354199893019e+00 -5.0918745113944830e-01 -5.3313245647285648e+00 4 -3.0213465402043487e+00 6.9725231357285153e+00 2.1167504663792407e+00 5 -1.7586848423194326e+00 -3.2933741468811117e+00 -9.3080751290254016e-01 9 8.0189242689618823e-01 -3.0847017825088363e+00 -6.9542340364711066e+00 10 -8.9128976791778891e-01 -6.7393019870597731e-02 -3.2723844475537320e+00 13 -4.8758021083011011e-01 1.0840591566757565e+01 1.4417301279067557e-01 11 4.5456393443054974e+00 -4.5148464719144279e+00 2.1620709337140723e-01 12 -1.0605260639103403e+01 -3.7437284480399842e+00 -4.2782571870680659e+00 19 -2.7367744247531327e+00 -8.2975485638465007e-01 -2.0790334392182368e+00 21 3.4454631697777542e+00 -7.8278081568080538e-01 -9.0435968147049799e+00 8 -5.4873779786283237e-02 1.5854566692139447e+00 -1.0066392618014397e+00 29 -6.1417582599413354e+00 3.9164321009856218e-01 9.7685688363946144e-02 16 2.6358192742443785e+00 1.7064832375902417e-01 1.0429654093017437e+01 17 2.6492424666949455e+00 4.1865915382220500e+00 -9.0595086171557959e+00 27 3.2706304707445777e+00 -1.9852603643313336e+00 4.2180376607986387e+00 3 -8.3868957617451234e-01 -8.8585183150041003e-01 2.9968107645220114e+00 18 1.1206473927094001e+00 2.2123081794070760e+00 5.8589201221087279e+00 24 2.9885018662472969e+00 2.9838762041792903e+00 4.3228545839763228e+00 26 -1.8763705008872573e+00 -1.2599849620161119e-01 6.2992383249895434e-01 1 -2.6200062192163260e+00 6.5895070779555445e+00 5.6608861291961485e+00 32 -6.1422237837124252e+00 -5.1210288634459333e-01 5.4514825686867274e-01 36 1.2821238454090340e+00 -3.9489216486981480e+00 -8.6269270447000523e-01 37 -2.7537235028447959e+00 4.6513692386669554e+00 -5.6290489372162806e+00 7 -2.0012695381122851e+00 -2.5159443018298582e+00 6.2116996571725824e-01 41 1.0342805569135010e+00 1.6523945993277342e+00 -1.5772104911433944e+00 45 3.0267523524516227e-01 2.2378774625062987e+00 -4.7768000279857130e+00 15 -5.6397727632249390e+00 5.8479631324846224e+00 -5.1195271857482370e+00 33 7.4141036509796736e+00 -2.7884535553661554e+00 6.2033448623898471e+00 44 6.9463399563146995e+00 -6.4872117822671029e+00 1.0874644094280221e+00 6 2.2991165379551060e+00 3.3795036971656316e+00 2.2660197467513185e-01 49 -1.1421201760383086e+00 -1.0752096896646723e+01 -6.5722133309475623e+00 53 3.4161226658911676e+00 5.7780690168335100e+00 4.1927204150859296e+00 14 -2.8043941505268619e+00 6.4438899074281046e+00 1.6101766369425701e+00 23 2.3598327627157203e+00 4.6653030563297317e+00 6.1390590162436585e+00 40 7.4374269075019397e+00 -4.3433135301581913e+00 -4.0455383168565001e-01 57 2.1690816717712806e+00 -1.3704555520632966e+00 -6.0759785348038831e-01 61 1.1003078657122041e+00 3.5366731859023495e+00 -1.4254057900337927e-01 31 -2.6098520190441916e+00 2.2795861569826048e-01 -2.7458401111959478e+00 48 2.2413400699812356e+00 3.3580569902180799e+00 -1.2661375290157366e+00 22 -9.9116182027989090e+00 3.7537117149502670e+00 -6.2041013601324995e+00 52 8.0098592133005599e+00 -5.9122394581044402e+00 1.0101406704527053e+01 30 -3.1388355174211191e+00 1.6122297260129153e+00 -1.1081505352088727e+00 56 5.1189498205615092e-01 1.1342419773973298e+00 -4.2814131693242929e+00 60 -2.3372986868253895e+00 -1.1397492261021370e+01 -7.3457073057764726e+00 64 4.3353125159604211e+00 4.7586391643778230e+00 1.2965475525931369e+01 35 1.5632007556515235e+00 -9.5418452153129252e-01 4.1257737822747229e+00 39 2.1765892902345456e+00 -3.8586421759387384e+00 -9.0645286263473448e+00 42 -8.1195815614370250e+00 -5.8763972130775572e+00 -3.1222551004416705e+00 34 -1.4244505798620775e+00 -3.3429770690754701e-02 1.9184700282588940e+00 43 -2.7912198462705029e-01 -1.1167330547751900e+01 -6.3698536543291662e-02 47 4.2785305080294629e+00 1.5325832230443761e+00 3.3589203411901534e+00 38 1.9992052623036145e+00 -4.2983333004702029e-01 -1.0733048030047021e+00 51 -1.7223504936880034e+00 9.2697024243389841e+00 7.0442106476591402e+00 25 6.1001404235466761e-01 -1.1881822928224532e+00 1.5040997261686671e+00 46 -2.2570016757486253e+00 -4.0040746828789366e+00 9.8689525243895222e+00 55 2.5539298626493867e+00 -5.6377686174334265e+00 -3.5151115361687300e+00 59 6.7962624211316438e+00 2.0240756728927010e+00 -8.0188277109815520e-01 63 4.4200660412946480e+00 -4.6975137723775253e+00 -2.5446183902678623e+00 20 -1.2201950287425831e+01 8.9293356122794254e-01 -6.4486216284158071e-01 50 3.4180454936299873e+00 5.0411589857253878e+00 -5.8332155561549115e-01 54 2.4972457061023641e+00 -3.7172022065563843e+00 -2.6131222195234560e+00 58 4.3539661764216335e+00 -1.4572581960607045e+00 -9.9173296914446007e-01 62 -5.1368600009373031e+00 3.5663926174152052e+00 -2.2708852648200208e+00 28 -3.1071530373299716e-01 1.5750530088540271e+00 9.6837465049814764e+00 ...
unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml 0 → 100644 +161 −0 Original line number Diff line number Diff line --- lammps_version: 15 Jun 2020 date_generated: Tue Jun 23 06:28:49 202 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete variable newton_pair index on variable zblz1 index 49 variable zblz2 index 15 post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor pair_coeff: ! | 1*4 1*4 zbl ${zblz1} ${zblz1} 1*4 5*8 zbl ${zblz1} ${zblz2} 5*8 5*8 zbl ${zblz2} ${zblz2} * * mliap In In In In P P P P extract: ! "" natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 init_forces: ! |2 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 4 -2.0337936615474375e+00 2.9491894607511475e+00 9.8066478014365421e-01 5 -1.9807302026626257e+00 -4.1921845197040186e-01 -3.9514999290883601e-01 6 -1.0256636650331943e-01 2.3662295416638237e+00 9.0816298775387250e-01 7 -6.0657120592984948e-01 -8.0634286798072208e-01 2.1759740426498699e+00 8 6.0627276316788437e-01 1.0677577347039469e+00 -1.2887262448970853e+00 9 -3.0674852805674085e-01 -2.0605633540913710e+00 -2.5500662803249257e+00 10 -1.9428976574806139e-01 -1.4648835736857648e+00 -2.8490531930038245e+00 11 3.1532548864214434e+00 -2.9033258960601409e+00 2.2619034310429735e+00 12 -5.4038968585110823e+00 -3.2935652899479924e+00 -2.5707355493491781e+00 13 -6.1736753137043776e-01 5.1000477579656494e+00 -1.3304391624961633e+00 14 -1.4190543180546618e+00 3.3413841917147384e+00 4.6351390250498770e-01 15 -3.1131424694968604e+00 4.4700267996081555e+00 -3.2364337367424172e+00 16 1.7079914236492750e+00 -1.9995742761541913e-01 5.0185841295230240e+00 17 2.3724862536641012e+00 3.0987980523865000e+00 -3.4198379943456869e+00 27 1.9066785243503706e+00 -2.9510326328255049e-01 1.2119553206259739e+00 33 4.3597028481189959e+00 -2.6773596435480336e+00 3.1791467867699503e+00 44 3.0506037114469589e+00 -3.3226877009576863e+00 1.7796293414951667e+00 3 6.2372158338858497e-01 2.7149161557212964e-01 -4.8035793806964389e-01 18 -2.5111265055015947e-01 7.3348166166902828e-01 3.0622036193004099e+00 19 -1.2828262181283474e+00 -2.2345757410919127e+00 -3.3669351804164727e-01 21 1.3962036186373230e+00 3.9865506204929702e-01 -2.5893554970082704e+00 22 -5.1263732155413759e+00 3.6744897485626451e+00 -4.8303251395784246e+00 23 1.7617874308698238e+00 2.9253519141342759e+00 1.4679679444255609e+00 24 1.5937879337284910e+00 8.9992286487733819e-01 2.8087468575298824e+00 26 -3.5670456442877890e-01 -3.9811471877481980e-01 8.1854393579980245e-01 49 -2.3858202682345580e+00 -4.2223184267227767e+00 -2.7959407680025370e+00 1 -8.9407797360085417e-01 3.1174511790027033e+00 1.7848004756991056e+00 29 -2.7893073887365949e+00 7.8106446652879102e-01 -8.2039261846998079e-01 30 -1.8694503114341436e+00 7.0812686858708307e-01 -9.1751940639239338e-01 31 -7.0985766256762384e-01 8.6963471463259445e-01 -7.5188557225015273e-01 32 -2.4089849337056681e+00 4.0992982351371432e-01 -1.1381600041412421e-01 60 -2.2387715060954041e+00 -5.2442113310349816e+00 -2.6985516164859176e+00 25 1.0286448774492718e+00 -4.3669506584228501e-01 1.2594354985828644e+00 35 1.2413218618562072e+00 -4.1427608114771164e-01 2.5651243684278686e+00 36 -1.1152887975138681e-01 -2.3088354090108663e+00 -2.3687452176819115e-01 37 -2.1752322691080077e+00 1.9377327531750539e+00 -2.2419453197067281e+00 38 -9.9594979744324563e-01 -1.8147173502133507e-01 6.8832530755714350e-01 39 2.8779281856552128e+00 -1.7332955648283563e+00 -3.4260103364251724e+00 40 4.3351429466694649e+00 -2.2624572291840521e+00 -1.7065975882223487e+00 34 5.1607419486495609e-01 1.3141798772668922e-01 8.7023229642903210e-02 41 2.5124166305689100e-01 -4.2179260496370724e-01 -1.2503380336802215e+00 42 -3.5352439688397150e+00 -1.6053715846066683e+00 -6.7917775288119064e-01 43 8.4817996010401164e-01 -4.8899181684596407e+00 1.7369510897908452e-01 45 -1.8374092699066706e+00 1.5294723708757618e+00 -2.7502022232711760e+00 46 -9.1023563070749047e-01 -1.7778137773508695e+00 4.9843270240840001e+00 47 2.6124800260927614e+00 1.6175231582888077e+00 1.5805303054926736e+00 48 1.4743780750991404e+00 3.6707315780788008e-02 -2.9750115931287535e-01 59 2.9909449561888724e+00 2.1621928717215835e+00 -2.3820831167094303e+00 20 -5.9491949074906936e+00 3.2510448152978871e-01 6.8450449383664713e-01 50 2.4067134019907233e-01 2.8105796871762414e+00 -1.0687621004291805e+00 51 -1.7932456135513868e+00 2.6201558060481331e+00 3.7648454668413773e+00 52 4.6358669186214048e+00 -4.8660554435252061e+00 5.0894919019571017e+00 53 2.9898995132891715e+00 3.3216926541391611e+00 2.4227995842838892e+00 54 1.8732808586337415e+00 -3.0909639789911147e+00 -2.2880122319661975e+00 55 1.1426678804104569e+00 -2.5892472259617465e+00 -3.2449552890237303e+00 56 -1.1541931360327828e-01 -8.3260558816076080e-02 -1.7966753733604066e+00 58 2.4813755367140664e+00 -1.2765007868407994e+00 1.5628981219370055e+00 28 2.5221087546188337e-01 1.4370172575473001e+00 4.1039332214108235e+00 57 -1.2751171337205386e-01 -8.8899643643851600e-01 -5.0726814112212137e-02 61 -1.0184694703280139e+00 1.5256818152660501e+00 -1.0113329140640543e+00 62 -2.7862663394350529e+00 2.5876139756856724e+00 -1.7815179130043091e+00 63 2.4339134295594320e+00 -3.1961735689987627e+00 -4.7891394265908005e-01 64 3.0382364587319786e+00 3.0430454898558628e+00 5.3416679902175552e+00 run_vdwl: -187.654391839485 run_coul: 0 run_stress: ! 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