Loading unittest/force-styles/tests/bond-gromos.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:19:53 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond gromos pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: gromos bond_coeff: ! | 1 250.0 1.5 2 300.0 1.1 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 natoms: 29 init_energy: 33.7093041764133 init_stress: ! |- -4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02 init_forces: ! |2 21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01 22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01 23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00 19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01 18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01 20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00 28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00 4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01 10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01 11 -1.7818228817372153e+00 -4.4137329984761839e+00 -7.2420467152139683e+00 12 1.5224938845640866e+01 6.1282959366358938e+00 -4.9676085232497265e+00 14 1.4807767155725426e+01 -3.0131842763558536e+00 3.8401310014474468e+01 3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01 6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01 7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01 15 1.2940687866756468e+00 -4.9724110207753718e+01 -1.7719912135455040e+01 8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01 9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01 16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02 17 7.5734050702862135e+01 -5.2813661828152831e+01 -2.0092477917307502e+02 5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01 13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00 2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01 1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02 27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00 29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00 24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01 25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01 26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01 run_energy: 13.1412074484263 run_stress: ! |- -1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02 run_forces: ! |2 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01 10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01 11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01 12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01 14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01 7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02 15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00 8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02 17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01 25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01 26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00 ... unittest/force-styles/tests/bond-harmonic_shift.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:25:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond harmonic/shift pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: harmonic/shift bond_coeff: ! | 1 250.0 1.5 0.3 2 300.0 1.1 0.2 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: -9395.51998238922 init_stress: ! |- -7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01 init_forces: ! |2 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00 10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00 11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00 12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00 14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 run_energy: -9397.43390320649 run_stress: ! |- -3.2135965399593786e+01 -7.1712422470372175e+01 -6.6410824318688370e+01 4.8250446554134818e-01 1.6236760434270046e+01 -1.9287995276173849e+01 run_forces: ! |2 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 4 6.4883836353693614e+00 -1.6580826170131322e+00 4.6789938008736822e+00 10 5.4141058584997337e+00 -8.2177175323518785e+00 -9.0221872460218067e-01 11 1.6587182557942972e+00 4.0833237391465227e+00 6.7013831495489802e+00 12 1.4950243745263418e+00 -1.3750049399115731e+00 -6.4943897563532076e+00 14 3.7558931325819436e+00 -6.1391854698194925e-01 9.6578452130228385e+00 3 1.7591417673398869e+01 1.9974572902366241e+01 -5.2938363024210489e-01 6 -1.5298295745114787e+01 1.3297233666849420e+01 -5.6122469344678159e+00 7 -5.6626354749956487e-01 2.6604061701082107e+00 1.2589796077359727e+01 15 1.8469192724602471e-01 -3.7589971090602265e+00 -1.4254584195655271e+00 8 3.1109983094295672e+00 -2.6023086908380129e+00 1.8890835228038811e+00 9 -3.5980989606644316e-02 -3.7784851407867907e-02 -1.5911800847063576e-01 16 -9.4528554729905565e+00 1.0591392580933361e+01 5.3139438097173288e+00 17 4.7961994375148027e+00 -3.3975778108317285e+00 -1.2846781500159452e+01 5 2.0724239441280182e-01 3.2148168257803839e-01 -1.0297810237500977e+00 13 -8.2274450538027200e+00 3.1013790514156261e+00 1.2406141038380615e-01 2 -4.4914443059403117e+00 -3.8282418798639273e+00 5.0392721591329028e+00 1 -6.6303898838191584e+00 -2.8540155815137123e+01 -1.6995001145232127e+01 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 24 4.8856830027728240e+00 -9.4469527796070771e+00 7.4808498283266793e+00 25 -9.7142716248063898e+00 1.3432566023937309e+00 -8.1922635057573245e+00 26 4.8285886220335659e+00 8.1036961772133456e+00 7.1141367743064510e-01 ... unittest/force-styles/tests/bond-harmonic_shift_cut.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:26:49 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond harmonic/shift/cut pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: harmonic/shift/cut bond_coeff: ! | 1 250.0 1.5 0.3 2 300.0 1.1 0.2 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_energy: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 ... unittest/force-styles/tests/bond-mm3.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:31:07 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond mm3 pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: mm3 bond_coeff: ! | 1 250.0 1.5 2 300.0 1.1 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.24726500827314 init_stress: ! |- -6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01 init_forces: ! |2 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 4 4.7590493225677051e+00 -1.3341503139998367e+00 3.3766676010515622e+00 10 5.5237317592864095e+00 -1.4538715707813226e+00 9.1529038706241561e+00 11 -3.7391625482079921e-01 -9.2622366088381425e-01 -1.5197464421098641e+00 12 4.7443487040034613e+00 3.2042112364503437e+00 -2.4507567288527770e+00 14 2.8464332543869242e+00 -5.7921142570768136e-01 7.3817183028136863e+00 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 15 2.4391908802151535e-01 -9.3724999315640005e+00 -3.3400270931539935e+00 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 16 -1.6728029667347890e+01 1.6099969835990809e+01 2.1772175258901093e+01 17 1.1386713351421182e+01 -7.9406029744206466e+00 -3.0209302743065123e+01 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00 25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00 26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01 run_energy: 2.7840031733222 run_stress: ! |- -3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01 run_forces: ! |2 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 4 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00 10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00 11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00 12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00 14 3.3460034675656578e+00 -5.5270997101370589e-01 8.6260386304488001e+00 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00 17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00 25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00 26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01 ... unittest/force-styles/tests/bond-nonlinear.yaml 0 → 100644 +87 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/bond-gromos.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:19:53 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond gromos pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: gromos bond_coeff: ! | 1 250.0 1.5 2 300.0 1.1 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 natoms: 29 init_energy: 33.7093041764133 init_stress: ! |- -4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02 init_forces: ! |2 21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01 22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01 23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00 19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01 18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01 20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00 28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00 4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01 10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01 11 -1.7818228817372153e+00 -4.4137329984761839e+00 -7.2420467152139683e+00 12 1.5224938845640866e+01 6.1282959366358938e+00 -4.9676085232497265e+00 14 1.4807767155725426e+01 -3.0131842763558536e+00 3.8401310014474468e+01 3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01 6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01 7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01 15 1.2940687866756468e+00 -4.9724110207753718e+01 -1.7719912135455040e+01 8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01 9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01 16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02 17 7.5734050702862135e+01 -5.2813661828152831e+01 -2.0092477917307502e+02 5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01 13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00 2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01 1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02 27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00 29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00 24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01 25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01 26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01 run_energy: 13.1412074484263 run_stress: ! |- -1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02 run_forces: ! |2 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01 10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01 11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01 12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01 14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01 7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02 15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00 8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02 17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01 25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01 26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00 ...
unittest/force-styles/tests/bond-harmonic_shift.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:25:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond harmonic/shift pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: harmonic/shift bond_coeff: ! | 1 250.0 1.5 0.3 2 300.0 1.1 0.2 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: -9395.51998238922 init_stress: ! |- -7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01 init_forces: ! |2 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00 10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00 11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00 12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00 14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 run_energy: -9397.43390320649 run_stress: ! |- -3.2135965399593786e+01 -7.1712422470372175e+01 -6.6410824318688370e+01 4.8250446554134818e-01 1.6236760434270046e+01 -1.9287995276173849e+01 run_forces: ! |2 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 4 6.4883836353693614e+00 -1.6580826170131322e+00 4.6789938008736822e+00 10 5.4141058584997337e+00 -8.2177175323518785e+00 -9.0221872460218067e-01 11 1.6587182557942972e+00 4.0833237391465227e+00 6.7013831495489802e+00 12 1.4950243745263418e+00 -1.3750049399115731e+00 -6.4943897563532076e+00 14 3.7558931325819436e+00 -6.1391854698194925e-01 9.6578452130228385e+00 3 1.7591417673398869e+01 1.9974572902366241e+01 -5.2938363024210489e-01 6 -1.5298295745114787e+01 1.3297233666849420e+01 -5.6122469344678159e+00 7 -5.6626354749956487e-01 2.6604061701082107e+00 1.2589796077359727e+01 15 1.8469192724602471e-01 -3.7589971090602265e+00 -1.4254584195655271e+00 8 3.1109983094295672e+00 -2.6023086908380129e+00 1.8890835228038811e+00 9 -3.5980989606644316e-02 -3.7784851407867907e-02 -1.5911800847063576e-01 16 -9.4528554729905565e+00 1.0591392580933361e+01 5.3139438097173288e+00 17 4.7961994375148027e+00 -3.3975778108317285e+00 -1.2846781500159452e+01 5 2.0724239441280182e-01 3.2148168257803839e-01 -1.0297810237500977e+00 13 -8.2274450538027200e+00 3.1013790514156261e+00 1.2406141038380615e-01 2 -4.4914443059403117e+00 -3.8282418798639273e+00 5.0392721591329028e+00 1 -6.6303898838191584e+00 -2.8540155815137123e+01 -1.6995001145232127e+01 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 24 4.8856830027728240e+00 -9.4469527796070771e+00 7.4808498283266793e+00 25 -9.7142716248063898e+00 1.3432566023937309e+00 -8.1922635057573245e+00 26 4.8285886220335659e+00 8.1036961772133456e+00 7.1141367743064510e-01 ...
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:26:49 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond harmonic/shift/cut pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: harmonic/shift/cut bond_coeff: ! | 1 250.0 1.5 0.3 2 300.0 1.1 0.2 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! 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unittest/force-styles/tests/bond-mm3.yaml 0 → 100644 +87 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 10:31:07 202 epsilon: 2.5e-13 prerequisites: ! | atom full bond mm3 pre_commands: ! "" post_commands: ! "" input_file: in.fourmol bond_style: mm3 bond_coeff: ! | 1 250.0 1.5 2 300.0 1.1 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.24726500827314 init_stress: ! |- -6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01 init_forces: ! |2 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 4 4.7590493225677051e+00 -1.3341503139998367e+00 3.3766676010515622e+00 10 5.5237317592864095e+00 -1.4538715707813226e+00 9.1529038706241561e+00 11 -3.7391625482079921e-01 -9.2622366088381425e-01 -1.5197464421098641e+00 12 4.7443487040034613e+00 3.2042112364503437e+00 -2.4507567288527770e+00 14 2.8464332543869242e+00 -5.7921142570768136e-01 7.3817183028136863e+00 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 15 2.4391908802151535e-01 -9.3724999315640005e+00 -3.3400270931539935e+00 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 16 -1.6728029667347890e+01 1.6099969835990809e+01 2.1772175258901093e+01 17 1.1386713351421182e+01 -7.9406029744206466e+00 -3.0209302743065123e+01 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00 25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00 26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01 run_energy: 2.7840031733222 run_stress: ! |- -3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01 run_forces: ! |2 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 4 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00 10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00 11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00 12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00 14 3.3460034675656578e+00 -5.5270997101370589e-01 8.6260386304488001e+00 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00 17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00 25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00 26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01 ...
unittest/force-styles/tests/bond-nonlinear.yaml 0 → 100644 +87 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
