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add tests for most bond styles except FENE type bonds

This commit is contained in:
Axel Kohlmeyer 2020-05-30 10:44:40 -04:00
parent 1452e6dfca
commit e32409d32c
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8 changed files with 5636 additions and 0 deletions
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89
unittest/force-styles/tests/bond-gromos.yaml Normal file
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---
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
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22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
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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
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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
...

87
unittest/force-styles/tests/bond-harmonic_shift.yaml Normal file
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@ -0,0 +1,87 @@
---
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
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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
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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: ! |-
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run_forces: ! |2
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22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00
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20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00
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6 -1.5298295745114787e+01 1.3297233666849420e+01 -5.6122469344678159e+00
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9 -3.5980989606644316e-02 -3.7784851407867907e-02 -1.5911800847063576e-01
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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
...

87
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml Normal file
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@ -0,0 +1,87 @@
---
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
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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
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...

87
unittest/force-styles/tests/bond-mm3.yaml Normal file
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@ -0,0 +1,87 @@
---
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
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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
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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
...

87
unittest/force-styles/tests/bond-nonlinear.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 10:32:43 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond nonlinear
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: nonlinear
bond_coeff: ! |
1 250.0 1.5 1.6
2 300.0 1.1 1.4
3 350.0 1.3 2.0
4 650.0 1.2 1.4
5 450.0 1.0 1.1
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 1.94517280328209
init_stress: ! |-
-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
init_forces: ! |2
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00
10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00
11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01
12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00
14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01
17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00
25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00
26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01
run_energy: 1.60221401500865
run_stress: ! |-
-1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00
run_forces: ! |2
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01
19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00
10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01
11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00
12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00
14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00
17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00
25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00
26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01
...

87
unittest/force-styles/tests/bond-table_linear.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 10:42:23 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: table linear 1000
bond_coeff: ! |
1 bond_table.txt harmonic_1
2 bond_table.txt harmonic_2
3 bond_table.txt harmonic_3
4 bond_table.txt harmonic_4
5 bond_table.txt harmonic_5
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.83475893645862
init_stress: ! |-
-7.8339576416574289e+01 -1.1712828041793934e+02 -9.5949529209175410e+01 -7.1916460767223889e+00 8.3588128261101549e+00 -4.3565947473672395e+01
init_forces: ! |2
21 -1.5332952658292820e+00 5.9630208068565937e-01 -7.4967230017290589e+00
22 4.2380253233100085e+00 1.0270453290849293e+00 6.6489894421377107e+00
23 -2.7047300574807265e+00 -1.6233474097705887e+00 8.4773355959134855e-01
19 1.2597490501066172e+01 8.0591915019105347e+00 1.5261489294230609e+01
18 -9.0963607969330091e+00 -4.3343406270249494e+00 -1.7623055551856680e+01
20 -3.5011297041331622e+00 -3.7248508748855853e+00 2.3615662576260714e+00
28 -8.8466157439204651e-01 3.8018717064217233e-01 -5.9857060538571805e-01
4 4.9515988613838893e+00 -1.3881295880649209e+00 3.5132864392373433e+00
10 6.1553322543125342e+00 -2.2433216433526839e+00 1.0077919615506953e+01
11 -3.6965429185339066e-01 -9.1566640136024458e-01 -1.5024241059647632e+00
12 5.3354247763264269e+00 3.4693872991917081e+00 -2.5769463436214668e+00
14 3.0021293944565497e+00 -6.1089352579835576e-01 7.7854885458215239e+00
3 3.2179063381273167e+01 2.7678516114805031e+01 -6.9925499819540029e+00
6 -3.1162678242358261e+01 2.9093203520849517e+01 1.9628673689479532e+00
7 -1.6600535560493168e-01 8.5149204191346728e-01 4.2480888750653740e+00
15 2.6101748011555559e-01 -1.0029499267003919e+01 -3.5741583918017934e+00
8 1.3018665172824278e+01 -1.2902789438539109e+01 3.2406676637843361e+00
9 7.4343536239662755e-01 8.0072549738605747e-01 3.2899591078539294e+00
16 -1.8652324245821305e+01 1.7955465494586871e+01 2.4259133427837845e+01
17 1.2692419458755845e+01 -8.8511461205978339e+00 -3.3673381434834319e+01
5 -1.2535323383074031e+00 -1.9263400658911816e+00 6.4006972462384431e+00
13 -1.1391739280608441e+01 4.5064543996481614e+00 2.1410854331807777e-01
2 -9.4281609567831470e+00 -7.7586487054266042e+00 1.1096676787526944e+01
1 -5.9149914305079943e+00 -3.7728809612345962e+01 -2.7769433362962381e+01
27 6.6999960289135814e+00 6.3808952243187722e+00 2.0100808779495125e+00
29 -5.8153344545215351e+00 -6.7610823949609449e+00 -1.4115102725637942e+00
24 -6.6588083188732279e+00 3.5110922792818009e+00 -6.5625174267044821e+00
25 7.9844426562465083e+00 -1.2853795683286282e+00 6.7123710742193090e+00
26 -1.3256343373732802e+00 -2.2257127109531725e+00 -1.4985364751482658e-01
run_energy: 2.86713114422783
run_stress: ! |-
-3.8845087273848300e+01 -8.1129831334544875e+01 -7.2148686127852116e+01 6.0616019783911526e+00 1.8209147944259158e+01 -1.9550003899166470e+01
run_forces: ! |2
21 -2.4947171840915314e+00 -1.8301499314040919e+00 3.0384167705832650e+00
22 -1.2708061166285138e+00 -3.3104329489688905e-01 -1.9230876962598444e+00
23 3.7655233007200453e+00 2.1611932263009810e+00 -1.1153290743234205e+00
19 -5.5501142419075866e-01 -3.6536974680827755e-01 -6.5214259764583427e-01
18 1.2483325913879984e+01 1.3063074718774219e+01 -6.8971702953281424e+00
20 -1.1928314489689225e+01 -1.2697704971965942e+01 7.5493128929739770e+00
28 -3.6996573174115115e+00 1.5606345314733359e+00 -2.4509265379052425e+00
4 6.5221791595551588e+00 -1.6768327218222319e+00 4.6889272682182463e+00
10 7.8293718314583023e+00 -8.8088917119520023e+00 2.0632944299940195e+00
11 1.4289449452690077e+00 3.5030228307562137e+00 5.7585599974012878e+00
12 7.1036941681549770e-01 -1.9280521842092799e+00 -4.9989138600779439e+00
14 3.4610701659612890e+00 -5.7128292881995058e-01 8.9192549102642253e+00
3 2.2021680087825448e+01 1.6602219779536327e+01 -3.5830697224487231e+00
6 -1.8635662486158814e+01 1.6654550461254960e+01 -4.0511489699496028e+00
7 -6.6385724496942333e-01 3.0468914215288763e+00 1.4336157841117910e+01
15 1.9839135771547717e-01 -4.0967296313574142e+00 -1.5505984773605350e+00
8 2.7199518446726696e+00 -2.3615257673646939e+00 1.2945878341893189e+00
9 -4.0546571195118779e-02 -4.2574614866546019e-02 -1.7930016735356380e-01
16 -1.1166321863119684e+01 1.3119964300692594e+01 3.1795412792274842e+00
17 4.9397320214760043e+00 -3.4941707018833084e+00 -1.3257562782908929e+01
5 1.0214635110451929e-01 1.5611943221762847e-01 -5.0323627149110661e-01
13 -8.1055792591213507e+00 3.0496276199859453e+00 1.2620656378362086e-01
2 -4.4977044304338678e+00 -3.8337728675438223e+00 5.0461421358709728e+00
1 -6.8241653268551117e+00 -2.9318562716153295e+01 -1.7288842008476681e+01
27 2.5775039024627002e+00 -2.8811820695587311e+00 2.1511068222698686e+00
29 1.1221534149488113e+00 1.3205475380853953e+00 2.9981971563537368e-01
24 4.8856830027720326e+00 -9.4469527796071553e+00 7.4808498283260914e+00
25 -9.7142716248056988e+00 1.3432566023936401e+00 -8.1922635057567472e+00
26 4.8285886220336662e+00 8.1036961772135143e+00 7.1141367743065576e-01
...

87
unittest/force-styles/tests/bond-table_spline.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 10:43:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: table spline 1000
bond_coeff: ! |
1 bond_table.txt harmonic_1
2 bond_table.txt harmonic_2
3 bond_table.txt harmonic_3
4 bond_table.txt harmonic_4
5 bond_table.txt harmonic_5
equilibrium: 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.78937402460107
init_stress: ! |-
-7.8339576416574445e+01 -1.1712828041793885e+02 -9.5949529209175566e+01 -7.1916460767222610e+00 8.3588128261093200e+00 -4.3565947473672367e+01
init_forces: ! |2
21 -1.5332952658299246e+00 5.9630208068533141e-01 -7.4967230017291628e+00
22 4.2380253233101701e+00 1.0270453290849686e+00 6.6489894421379647e+00
23 -2.7047300574802455e+00 -1.6233474097703000e+00 8.4773355959119778e-01
19 1.2597490501066090e+01 8.0591915019104814e+00 1.5261489294230509e+01
18 -9.0963607969330482e+00 -4.3343406270250231e+00 -1.7623055551856499e+01
20 -3.5011297041330423e+00 -3.7248508748854579e+00 2.3615662576259906e+00
28 -8.8466157439153947e-01 3.8018717064195445e-01 -5.9857060538537499e-01
4 4.9515988613840811e+00 -1.3881295880649749e+00 3.5132864392374796e+00
10 6.1553322543126345e+00 -2.2433216433526839e+00 1.0077919615507165e+01
11 -3.6965429185344967e-01 -9.1566640136039068e-01 -1.5024241059650030e+00
12 5.3354247763267493e+00 3.4693872991914692e+00 -2.5769463436214561e+00
14 3.0021293944565044e+00 -6.1089352579834655e-01 7.7854885458214067e+00
3 3.2179063381272918e+01 2.7678516114805490e+01 -6.9925499819538928e+00
6 -3.1162678242358350e+01 2.9093203520849528e+01 1.9628673689475278e+00
7 -1.6600535560493834e-01 8.5149204191350147e-01 4.2480888750655446e+00
15 2.6101748011555059e-01 -1.0029499267003727e+01 -3.5741583918017250e+00
8 1.3018665172824411e+01 -1.2902789438539170e+01 3.2406676637845737e+00
9 7.4343536239661878e-01 8.0072549738604804e-01 3.2899591078538903e+00
16 -1.8652324245821262e+01 1.7955465494586825e+01 2.4259133427837789e+01
17 1.2692419458755815e+01 -8.8511461205978126e+00 -3.3673381434834234e+01
5 -1.2535323383073926e+00 -1.9263400658911656e+00 6.4006972462383906e+00
13 -1.1391739280608661e+01 4.5064543996482485e+00 2.1410854331808191e-01
2 -9.4281609567831310e+00 -7.7586487054265900e+00 1.1096676787526924e+01
1 -5.9149914305081044e+00 -3.7728809612346254e+01 -2.7769433362962459e+01
27 6.6999960289133726e+00 6.3808952243193371e+00 2.0100808779492416e+00
29 -5.8153344545218335e+00 -6.7610823949612913e+00 -1.4115102725638664e+00
24 -6.6588083188736791e+00 3.5110922792815620e+00 -6.5625174267047379e+00
25 7.9844426562467898e+00 -1.2853795683286735e+00 6.7123710742195453e+00
26 -1.3256343373731110e+00 -2.2257127109528883e+00 -1.4985364751480743e-01
run_energy: 2.83684860023702
run_stress: ! |-
-3.8845087273848272e+01 -8.1129831334545855e+01 -7.2148686127853907e+01 6.0616019783901685e+00 1.8209147944259179e+01 -1.9550003899167109e+01
run_forces: ! |2
21 -2.4947171840917313e+00 -1.8301499314041458e+00 3.0384167705829626e+00
22 -1.2708061166283140e+00 -3.3104329489683698e-01 -1.9230876962595420e+00
23 3.7655233007200453e+00 2.1611932263009828e+00 -1.1153290743234205e+00
19 -5.5501142419030314e-01 -3.6536974680797757e-01 -6.5214259764529880e-01
18 1.2483325913879616e+01 1.3063074718774015e+01 -6.8971702953287339e+00
20 -1.1928314489689313e+01 -1.2697704971966036e+01 7.5493128929740330e+00
28 -3.6996573174120071e+00 1.5606345314735457e+00 -2.4509265379055707e+00
4 6.5221791595550105e+00 -1.6768327218221943e+00 4.6889272682181415e+00
10 7.8293718314582170e+00 -8.8088917119521764e+00 2.0632944299939311e+00
11 1.4289449452690774e+00 3.5030228307563842e+00 5.7585599974015702e+00
12 7.1036941681517973e-01 -1.9280521842091973e+00 -4.9989138600781597e+00
14 3.4610701659613756e+00 -5.7128292881996534e-01 8.9192549102644509e+00
3 2.2021680087825576e+01 1.6602219779536568e+01 -3.5830697224484283e+00
6 -1.8635662486158857e+01 1.6654550461254942e+01 -4.0511489699499528e+00
7 -6.6385724496943266e-01 3.0468914215289189e+00 1.4336157841118112e+01
15 1.9839135771547681e-01 -4.0967296313574080e+00 -1.5505984773605321e+00
8 2.7199518446729347e+00 -2.3615257673649324e+00 1.2945878341894013e+00
9 -4.0546571195126599e-02 -4.2574614866554270e-02 -1.7930016735359849e-01
16 -1.1166321863119922e+01 1.3119964300692846e+01 3.1795412792277027e+00
17 4.9397320214761438e+00 -3.4941707018834069e+00 -1.3257562782909305e+01
5 1.0214635110453055e-01 1.5611943221764576e-01 -5.0323627149116235e-01
13 -8.1055792591211304e+00 3.0496276199858601e+00 1.2620656378361744e-01
2 -4.4977044304340001e+00 -3.8337728675439351e+00 5.0461421358711211e+00
1 -6.8241653268550539e+00 -2.9318562716153394e+01 -1.7288842008476909e+01
27 2.5775039024635351e+00 -2.8811820695585419e+00 2.1511068222702878e+00
29 1.1221534149484720e+00 1.3205475380849960e+00 2.9981971563528304e-01
24 4.8856830027722999e+00 -9.4469527796071304e+00 7.4808498283262850e+00
25 -9.7142716248059315e+00 1.3432566023936721e+00 -8.1922635057569355e+00
26 4.8285886220336316e+00 8.1036961772134575e+00 7.1141367743065065e-01
...

5025
unittest/force-styles/tests/bond_table.txt Normal file
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