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Merge branch 'master' into improper-tester

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This commit is contained in:
Axel Kohlmeyer
2021-02-24 17:08:34 -05:00
parent 8d0d7f4f55 e916c5d852
commit c45658f1c7
3831 changed files with 197950 additions and 849272 deletions
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86
unittest/force-styles/tests/angle-gaussian.yaml Normal file
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---
lammps_version: 29 Oct 2020
date_generated: Sat Nov 14 17:18:12 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle gaussian
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: gaussian
angle_coeff: ! |
1 300.0 3 0.2189 8.66 88.1 0.5439 9.94 142.7 0.2307 17.14 167.0
2 300.0 3 0.0214 14.29 85.3 0.3934 18.22 118.1 0.9411 31.21 136.2
3 300.0 2 0.2189 8.66 88.1 0.5439 9.94 142.7
4 300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1
equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628
extract: ! ""
natoms: 29
init_energy: 57.7940091589437
init_stress: ! |2-
1.8540667929702014e-02 -2.1128225814185397e-02 2.5875578844833853e-03 1.9120388327532396e-02 4.4564216146325795e-03 9.8400107526492309e-03
init_forces: ! |2
1 2.0043481356521267e-03 -2.0981767618283602e-04 -2.3209495543181176e-03
2 3.5529860865363239e-05 2.8767662992335252e-04 2.3132719898919820e-04
3 -3.8667546050125514e-04 2.0816982895064929e-03 3.3491343253347289e-03
4 -4.7471002298472755e-04 -1.0657600563862162e-03 2.4796171798629677e-04
5 -1.6406411064805123e-03 -1.9359456692002001e-03 -9.0394626833801086e-04
6 7.6979393607576755e-03 -8.1291748957998018e-03 -9.9817242122740776e-03
7 -4.2572919294439045e-03 3.8055081960951839e-03 -9.2914562787063215e-04
8 -5.6354813852788994e-03 -2.4077018853792594e-03 2.2075705642764603e-02
9 -8.5366182106296319e-04 7.7489027943554716e-04 4.3064306944232773e-06
10 5.1692145475614156e-03 1.1913856117509856e-02 -1.2167886610859078e-02
11 -1.1932769900266460e-03 -5.6695560883419894e-04 6.3912856495926295e-04
12 1.5380901789534356e-03 -4.4133578770737883e-03 -3.1448353955117270e-03
13 1.0633492902104076e-04 2.6203621306745674e-04 1.4238358783950607e-04
14 7.0133753297702093e-04 -2.4463789752656221e-04 -2.8963548243354467e-04
15 4.8989433563144716e-04 -2.8356800785119403e-04 8.3150095382329269e-04
16 -3.7177027531705075e-03 6.9883235686930205e-04 1.9103996085473906e-03
17 4.1675258752988943e-04 -5.6757850817313379e-04 3.0627512066648804e-04
18 2.4034769486436930e-04 2.5116260424105398e-03 -1.0192991295370015e-02
19 -2.9428816898762833e-03 -3.6662332265825250e-03 4.3652227193094872e-03
20 2.7025339950119140e-03 1.1546071841719852e-03 5.8277685760605271e-03
21 2.8475989038751108e-03 3.5647233204607149e-03 -1.0653298109293498e-02
22 -5.0707463777986093e-03 -3.4572321794689781e-03 3.7660889578173145e-03
23 2.2231474739234985e-03 -1.0749114099173709e-04 6.8872091514761841e-03
24 -2.2557311483102044e-03 8.7681606485922377e-03 -5.2202265270714686e-03
25 -1.8094194422620109e-03 -6.0622399916731113e-03 9.9144196300429460e-04
26 4.0651505905722153e-03 -2.7059206569191264e-03 4.2287845640671742e-03
27 -1.1419349153643011e-03 9.3743910881221686e-03 -3.1932287532239921e-03
28 -2.4969086656509735e-03 -5.6050861901068560e-03 1.3020567790072643e-04
29 3.6388435810152746e-03 -3.7693048980153125e-03 3.0630230753232656e-03
run_energy: 57.7939328926191
run_stress: ! |2-
1.8333297775264226e-02 -2.1096486667701031e-02 2.7631888924368117e-03 1.9016013391593267e-02 4.3940373471828961e-03 9.6831700037143531e-03
run_forces: ! |2
1 1.9869422162142472e-03 -1.9353557824978272e-04 -2.3006702071328641e-03
2 3.3476059893797837e-05 2.7319932557553025e-04 2.2063210015606759e-04
3 -3.4876540425126176e-04 2.0590710647431592e-03 3.3392846732858885e-03
4 -4.7868102566407460e-04 -1.0516647507108046e-03 2.6031681319326416e-04
5 -1.6499221858598965e-03 -1.9312689427161936e-03 -9.0479891915083840e-04
6 7.7122074651881124e-03 -8.1501276471632952e-03 -1.0025269020742612e-02
7 -4.2683877840090532e-03 3.8176212404067746e-03 -9.3444409464597659e-04
8 -5.6308797825345026e-03 -2.3959292864231662e-03 2.2111508090050601e-02
9 -8.5650859745461569e-04 7.7767395513096715e-04 5.1882091688871450e-06
10 5.1639019878229383e-03 1.1894316899845880e-02 -1.2166342881754515e-02
11 -1.1924185597197892e-03 -5.6615421744289282e-04 6.3860767740208757e-04
12 1.5195074473272755e-03 -4.4151667225361133e-03 -3.1180448718694286e-03
13 1.0363114665204553e-04 2.5647171532249322e-04 1.4526915428658157e-04
14 7.0368317634416993e-04 -2.2809763878071953e-04 -2.8897971051002481e-04
15 4.9492006640407434e-04 -2.7632678493888751e-04 8.0977392634859263e-04
16 -3.7088817774414895e-03 6.9716958266289306e-04 1.9018611181369511e-03
17 4.1617555108802267e-04 -5.6725221472584374e-04 3.0610794377733961e-04
18 2.4756430759883402e-04 2.4867826389144984e-03 -1.0052208969303231e-02
19 -2.8956245324249508e-03 -3.6148801680506949e-03 4.3154199446524145e-03
20 2.6480602248261167e-03 1.1280975291361967e-03 5.7367890246508169e-03
21 2.8270003409956433e-03 3.5141039792481541e-03 -1.0563471348354937e-02
22 -5.0172695982285236e-03 -3.4085472370788878e-03 3.7417759205389629e-03
23 2.1902692572328803e-03 -1.0555674216926607e-04 6.8216954278159728e-03
24 -2.2433452545004657e-03 8.7085710861042054e-03 -5.1795033574261800e-03
25 -1.7836848781861761e-03 -6.0195638750124483e-03 9.8492810012785017e-04
26 4.0270301326866421e-03 -2.6890072110917563e-03 4.1945752572983301e-03
27 -1.1493082457243627e-03 9.3604335737891321e-03 -3.1700077185484042e-03
28 -2.4838761558667495e-03 -5.5967979792576599e-03 1.2157136916697260e-04
29 3.6331844015911122e-03 -3.7636355945314713e-03 3.0484363493814316e-03
...

2
unittest/force-styles/tests/angle-harmonic.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
epsilon: 5e-13
prerequisites: ! |
atom full
angle harmonic

2
unittest/force-styles/tests/angle-quartic.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
epsilon: 4e-13
prerequisites: ! |
atom full
angle quartic

2
unittest/force-styles/tests/angle-table_linear.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
epsilon: 5e-13
prerequisites: ! |
atom full
angle table

2
unittest/force-styles/tests/angle-table_spline.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
epsilon: 5e-13
prerequisites: ! |
atom full
angle table

89
unittest/force-styles/tests/atomic-pair-eam_he.yaml Normal file
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@ -0,0 +1,89 @@
---
lammps_version: 24 Dec 2020
date_generated: Wed Jan 13 22:16:02 202
epsilon: 5e-12
prerequisites: ! |
pair eam/he
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: eam/he
pair_coeff: ! |
* * PdHHe.eam.he Pd He
extract: ! ""
natoms: 32
init_vdwl: -15.3146152609365
init_coul: 0
init_stress: ! |2-
1.0127679615895376e+02 9.3559970433415444e+01 9.1432412459889193e+01 4.0035576925472673e+00 -9.7686923241135581e-01 2.8980241224200443e+00
init_forces: ! |2
1 1.2005847856522014e+00 2.2040396377071869e+00 -1.0711805842453261e+00
2 -1.5935390465573379e-01 -8.3057674140080351e-01 3.5885201320339977e-01
3 -8.3922102051696701e-02 4.1053523947712707e+00 3.2379570522514384e-01
4 9.6680271004438867e-01 -6.0272944088190550e-01 1.7088406391974090e-01
5 -1.5118032750014099e-01 4.8152982355843301e+00 -2.3396251503834162e-01
6 6.9769996639420007e-01 2.1986594375389688e+00 3.7782787462812606e-01
7 -1.9293747297385899e+00 2.3965302429887498e+00 5.3526894592078611e-01
8 -5.7898968354416502e-01 -1.7424269600946102e-01 4.6553500563912831e-01
9 -1.9170501143342826e+00 -1.5811474204082574e+00 -1.5153955037081890e+00
10 -1.0389874633978984e+00 -1.0136677465869111e+00 -2.8606245342679020e+00
11 -6.8937210559650852e-01 -4.9861949626741522e+00 1.7468278589450823e+00
12 -1.0247245841335400e+00 -2.9144176183755111e+00 1.0162869145592908e+00
13 8.8392380716960872e-01 -2.1032444766660849e-01 -4.5408294970791102e-01
14 3.9708226038326155e-01 -7.8680161984030961e-01 -1.9977901194159892e-01
15 -7.8687732774064545e-02 -2.1157301146984339e-01 3.4042801915998766e-01
16 4.0325457730206029e+00 -2.3548979291247609e+00 9.2949967143894952e-01
17 7.4997446543261548e-01 2.0845833390037725e+00 1.7238817466288217e+00
18 -2.1412087035667221e-01 -5.6906054172322229e-01 -5.2781467006833294e-01
19 -3.0256742141254084e-01 6.0688322127888294e-01 -9.1127162282408275e-02
20 2.3174481031809935e-01 3.0892939020181726e-01 -3.7137738763066941e-01
21 1.1702211057625094e+00 4.2920154821923315e+00 1.3460541385609648e+00
22 3.8027613826247031e-02 4.3239633632972230e-01 -3.8188409283423194e-02
23 1.4000432801696054e+00 1.0040601640391840e+00 -2.4122350019076917e+00
24 -1.5604155772955447e-01 3.4572668285914510e-01 -2.8556703863036959e-01
25 -2.9449464597969849e-01 -3.4630638648128692e-01 1.1805865362173559e-01
26 -1.8108866036308173e+00 -1.8950909756776353e+00 3.3196635723271326e+00
27 -7.7538420123902196e-01 -1.2937697587184989e+00 -9.6725767253143236e-01
28 -3.5707629120214823e-01 -2.8995606245962768e-01 -1.2007211500278167e-01
29 3.6987879522593697e-01 -4.9287949481541249e-01 5.4972323630766012e-02
30 1.1712105233973889e-01 -6.9110122964840481e-01 9.5437848811806628e-02
31 1.9388288555816860e-01 -2.0146460156127194e-01 -2.0863139798712499e-01
32 -8.8731897202011578e-01 -3.3482718789714783e+00 -1.5659784019873610e+00
run_vdwl: -15.3236335310355
run_coul: 0
run_stress: ! |2-
1.0125543392557182e+02 9.3539230810233988e+01 9.1388997082229878e+01 4.0040941706030253e+00 -9.7826716756924303e-01 2.9018476991088571e+00
run_forces: ! |2
1 1.1949883047712304e+00 2.2060858143622002e+00 -1.0733885545165418e+00
2 -1.5963527935293531e-01 -8.3496477000211577e-01 3.6354718487355586e-01
3 -8.4458087648033864e-02 4.1335068175946956e+00 3.2562083254074076e-01
4 9.7516402928123347e-01 -6.1050193540570252e-01 1.7035859794498676e-01
5 -1.5399721579534215e-01 4.8120569088649683e+00 -2.3294021119313149e-01
6 6.9813149221746262e-01 2.1977391468237610e+00 3.7752101367086355e-01
7 -1.9335938530288574e+00 2.3989898112356141e+00 5.3226592065468015e-01
8 -5.8346129298071359e-01 -1.7815682091755050e-01 4.6582930751668622e-01
9 -1.9172329351091069e+00 -1.5829627245185132e+00 -1.5163042130781048e+00
10 -1.0334176082685609e+00 -1.0148545000176199e+00 -2.8584769425899079e+00
11 -6.8756244404382794e-01 -4.9891360565883884e+00 1.7443920243481270e+00
12 -1.0236334662680082e+00 -2.9150791430800980e+00 1.0158839648906106e+00
13 8.8312645129364897e-01 -2.1071143805836662e-01 -4.5244072317123446e-01
14 3.9927871470591697e-01 -7.8979672016550584e-01 -2.0106817979273284e-01
15 -7.8923521050882781e-02 -2.1032668862489418e-01 3.3903131601122610e-01
16 4.0274555753165444e+00 -2.3555929271854597e+00 9.2684665883544881e-01
17 7.5117151275169469e-01 2.0849083749786277e+00 1.7261549167735377e+00
18 -2.1494836879728668e-01 -5.7509260272248663e-01 -5.3373034744908598e-01
19 -3.0249976756523766e-01 6.0674463278548640e-01 -9.1809428603960672e-02
20 2.3156742504597116e-01 3.0887145855490367e-01 -3.7127049070468199e-01
21 1.1686499084188677e+00 4.2891627780548545e+00 1.3459230037755703e+00
22 3.8179702424449569e-02 4.3243601345801236e-01 -3.8079863481504578e-02
23 1.4067770990537660e+00 1.0070141778822215e+00 -2.4069585948142982e+00
24 -1.5591693014836788e-01 3.4568121542161234e-01 -2.8546260901671355e-01
25 -2.9429104311734711e-01 -3.4618233584978003e-01 1.1804410855998390e-01
26 -1.8072996525588660e+00 -1.8933503719653344e+00 3.3208542120004427e+00
27 -7.7461160804433704e-01 -1.2927908441630280e+00 -9.6864680654489232e-01
28 -3.5780846246953718e-01 -2.8988724628268286e-01 -1.1924240028778682e-01
29 3.6970648233559189e-01 -4.9268726775164107e-01 5.5185028378882096e-02
30 1.1705695741665428e-01 -6.9122064837750197e-01 9.5592509524696681e-02
31 1.9349589373949760e-01 -1.9991899011439837e-01 -2.0661879538790651e-01
32 -8.9145801252527535e-01 -3.3499831182258872e+00 -1.5666124396675569e+00
...

90
unittest/force-styles/tests/atomic-pair-eam_he_real.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 24 Dec 2020
date_generated: Wed Jan 13 22:16:02 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/he
pre_commands: ! |
variable units index real
post_commands: ! ""
input_file: in.metal
pair_style: eam/he
pair_coeff: ! |
* * PdHHe.eam.he Pd He
extract: ! ""
natoms: 32
init_vdwl: -353.163435640974
init_coul: 0
init_stress: ! |2-
2.3354985203865667e+03 2.1575442826183294e+03 2.1084816277194832e+03 9.2324238343315059e+01 -2.2527140800613445e+01 6.6830027278251166e+01
init_forces: ! |2
1 2.7686144278186653e+01 5.0826364063289034e+01 -2.4702012350837244e+01
2 -3.6747885266547895e+00 -1.9153555643332677e+01 8.2753244342250110e+00
3 -1.9352897465461538e+00 9.4671680061884146e+01 7.4669067263334208e+00
4 2.2295001268309708e+01 -1.3899271805198000e+01 3.9406803293404700e+00
5 -3.4863013501526918e+00 1.1104342091130563e+02 -5.3953040422049119e+00
6 1.6089344262331657e+01 5.0702293693679884e+01 8.7129182164280419e+00
7 -4.4492440494497494e+01 5.5265303098423985e+01 1.2343595755584241e+01
8 -1.3351819967863772e+01 -4.0181322292175965e+00 1.0735492808756252e+01
9 -4.4208228097061294e+01 -3.6462127564548197e+01 -3.4945852267642280e+01
10 -2.3959621310073842e+01 -2.3375734739886113e+01 -6.5967572243087659e+01
11 -1.5897299220341502e+01 -1.1498439326030027e+02 4.0282809435768357e+01
12 -2.3630711483916183e+01 -6.7208070295011467e+01 2.3436134191253181e+01
13 2.0383768267501306e+01 -4.8501972313137021e+00 -1.0471402111803629e+01
14 9.1569349225997474e+00 -1.8144077307608963e+01 -4.6070136940518891e+00
15 -1.8145823173352931e+00 -4.8789897980772752e+00 7.8504570168111005e+00
16 9.2992719393484805e+01 -5.4305239084580101e+01 2.1434772718702309e+01
17 1.7294822908857860e+01 4.8071636233680366e+01 3.9753659488339430e+01
18 -4.9377448227825411e+00 -1.3122848506373817e+01 -1.2171696062028875e+01
19 -6.9773708472871210e+00 1.3995060261579386e+01 -2.1014423910442734e+00
20 5.3441625538361990e+00 7.1240813402889511e+00 -8.5641664449490893e+00
21 2.6985941150269763e+01 9.8976233335854843e+01 3.1040747418937880e+01
22 8.7693765199327156e-01 9.9712969013523196e+00 -8.8064568351232408e-01
23 3.2285766664472092e+01 2.3154178611774061e+01 -5.5627463461007146e+01
24 -3.5984039880587519e+00 7.9726471106807173e+00 -6.5853326871205784e+00
25 -6.7912082138528707e+00 -7.9860153944650030e+00 2.7224973667181924e+00
26 -4.1760039256471202e+01 -4.3701838304071202e+01 7.6553264473163750e+01
27 -1.7880785366498504e+01 -2.9835040915646299e+01 -2.2305492953037302e+01
28 -8.2343753100058397e+00 -6.6865459861976770e+00 -2.7689288915546530e+00
29 8.5296080813687887e+00 -1.1366071741285882e+01 1.2676919627309815e+00
30 2.7008757664122220e+00 -1.5937173770267322e+01 2.2008491889792485e+00
31 4.4710457826753673e+00 -4.6458843160683996e+00 -4.8111545762194012e+00
32 -2.0462062632899592e+01 -7.7212987730343386e+01 -3.6112321671970648e+01
run_vdwl: -353.230598025017
run_coul: 0
run_stress: ! |2-
2.3352018947327042e+03 2.1575803047701361e+03 2.1079997407908877e+03 9.2286943467903825e+01 -2.2591362673321409e+01 6.6981941401935686e+01
run_forces: ! |2
1 2.7570840184953529e+01 5.0878936563954468e+01 -2.4745193716885819e+01
2 -3.6751057733124783e+00 -1.9167341173087838e+01 8.2931871358142466e+00
3 -1.9458273195805660e+00 9.4745013001500453e+01 7.4613246126708113e+00
4 2.2322999682742939e+01 -1.3910836126089546e+01 3.9444558071725182e+00
5 -3.5611755339443869e+00 1.1098583048019351e+02 -5.3589546434886657e+00
6 1.6098529359830774e+01 5.0681471667414634e+01 8.7065695410635300e+00
7 -4.4532333454110486e+01 5.5329574524982760e+01 1.2275125678150991e+01
8 -1.3365798458276837e+01 -4.0311665119688325e+00 1.0738893622536514e+01
9 -4.4219909611484340e+01 -3.6506027825529728e+01 -3.4970646977778003e+01
10 -2.3838805073020580e+01 -2.3388505371089686e+01 -6.5920271795280030e+01
11 -1.5863107119046816e+01 -1.1501474143750076e+02 4.0236861649778703e+01
12 -2.3597639915238879e+01 -6.7219256881236532e+01 2.3428611972869568e+01
13 2.0372282061050672e+01 -4.8599967847476790e+00 -1.0435173423332810e+01
14 9.1868968538149876e+00 -1.8180822851027013e+01 -4.6226879613716969e+00
15 -1.8187982708833512e+00 -4.8633248636475823e+00 7.8331412550634454e+00
16 9.2883964220226872e+01 -5.4312212635591663e+01 2.1376066838247318e+01
17 1.7335571325471630e+01 4.8086629272887443e+01 3.9799611586568851e+01
18 -4.9380025631152833e+00 -1.3140883981374724e+01 -1.2192856535881621e+01
19 -6.9765790243039625e+00 1.3993117559236460e+01 -2.1082447485751517e+00
20 5.3413030155749288e+00 7.1244381338347607e+00 -8.5630059362592803e+00
21 2.6939069851048053e+01 9.8929039552947501e+01 3.1025635765431552e+01
22 8.7771899094057326e-01 9.9759331856305540e+00 -8.7675403015085085e-01
23 3.2451609933852048e+01 2.3224549699639688e+01 -5.5509981817200973e+01
24 -3.5964621834607793e+00 7.9732311561843838e+00 -6.5839559665478173e+00
25 -6.7879787318782503e+00 -7.9847098239766732e+00 2.7230073490545976e+00
26 -4.1688921616984544e+01 -4.3653314583134815e+01 7.6583618010794297e+01
27 -1.7863754347437737e+01 -2.9811723761490370e+01 -2.2339924855988965e+01
28 -8.2430574229283415e+00 -6.6852368720976481e+00 -2.7583576098041354e+00
29 8.5269603298722565e+00 -1.1364005508745327e+01 1.2731276160949609e+00
30 2.6994843727982003e+00 -1.5940803816308822e+01 2.2046514286792602e+00
31 4.4654048480426765e+00 -4.6271939008948024e+00 -4.7862215560852475e+00
32 -2.0559378611212470e+01 -7.7265660088866639e+01 -3.6131658295360147e+01
...

2
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 5e-12
epsilon: 1e-11
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

2
unittest/force-styles/tests/atomic-pair-reax_c.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:24 202
epsilon: 1e-11
epsilon: 2.5e-11
prerequisites: ! |
pair reax/c
fix qeq/reax

2
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:25 202
epsilon: 1e-10
epsilon: 2e-10
prerequisites: ! |
pair reax/c
fix qeq/reax

87
unittest/force-styles/tests/bond-gaussian.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 29 Oct 2020
date_generated: Sat Nov 14 16:49:01 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond gaussian
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: gaussian
bond_coeff: ! |
1 300.0 1 0.0100 0.098 1.45
2 300.0 2 0.0128 0.375 1.37 0.0730 0.148 2.63
3 300.0 3 0.0003 0.657 1.61 0.0050 0.360 1.07 0.0048 0.157 1.31
4 300.0 1 0.0100 0.098 2.45
5 300.0 1 0.0100 0.098 2.85
equilibrium: 5 1.45 1.37 1.61 2.45 2.85
extract: ! ""
natoms: 29
init_energy: 194.978038221632
init_stress: ! |-
-2.4024989684355553e+01 -3.8521513996632500e+01 -1.0851224048428129e+01 1.2562604359180053e+01 1.3677283516797356e+01 4.3206731051245653e+00
init_forces: ! |2
1 -1.7791337913398690e+00 -5.2745532425491986e+00 -1.9333096530222391e+00
2 7.8999913149794128e-293 6.5010830500033665e-293 -9.2980646648301405e-293
3 2.4197086198752562e+01 -1.2911571268065043e+01 -1.2153319969868038e+01
4 -3.5002110421521651e+00 9.8124800657318079e-01 -2.4834895420880554e+00
5 -8.7934593181833831e-01 -1.3513167937313169e+00 4.4900533574430685e+00
6 -1.9224405194016612e+01 1.9525383982308810e+01 1.1251608936919853e+01
7 2.6580140740726381e-131 -1.3633763941647238e-130 -6.8018769495047054e-130
8 1.4462104594211977e+00 -1.2568711136582216e+00 7.3991622652588918e-01
9 1.2099652614352605e-300 1.3032068217192395e-300 5.3545155818429412e-300
10 1.8282673669124623e+01 -6.7893037436650294e-01 1.0475143579619905e+01
11 -9.5181855408160265e-01 -2.3577388099405021e+00 -3.8685744266264179e+00
12 -1.1761121482537199e+01 -1.1840691118605761e+01 8.9587696830512531e+00
13 3.9348879648968196e+00 -1.5566010373601853e+00 -7.3956496855403397e-02
14 -1.5580348688551586e+00 3.1703943744370217e-01 -4.0404862787928506e+00
15 -1.0483110905921594e-01 4.0280962447539723e+00 1.4354708657826634e+00
16 -8.1019563183350432e+00 1.2376506087197068e+01 -1.2797826282089627e+01
17 -9.6845722000297944e-125 6.7536031200741501e-125 2.5693469616608658e-124
18 5.0042083741224387e-291 3.2014176819490257e-291 6.0624670892900674e-291
19 -5.0042167517970120e-291 -3.2014265949545701e-291 -6.0624614384187022e-291
20 8.3776745733654894e-297 8.9130055442585484e-297 -5.6508713648842736e-297
21 5.0373663727594610e-296 1.1676684296048456e-296 8.1823232295641435e-296
22 -5.1857245273845906e-296 -1.2567112623130275e-296 -8.1358238807042024e-296
23 1.4835815462512912e-297 8.9042832708182009e-298 -4.6499348859940937e-298
24 6.5124799547612842e-295 -1.0579059065054233e-295 5.4786730014873485e-295
25 -6.5176382072810523e-295 1.0492453069148130e-295 -5.4792561056911984e-295
26 5.1582525197680877e-298 8.6605995906103569e-298 5.8310420384964103e-299
27 -1.5677247388593395e-295 -1.8232011058192963e-295 -3.8038051984576450e-296
28 -3.2483754529644398e-299 1.3960035208884715e-299 -2.1978823514938368e-299
29 1.5680495764046360e-295 1.8230615054672073e-295 3.8060030808091389e-296
run_energy: 194.96889016686
run_stress: ! |-
-2.4084235648269384e+01 -3.8596877573973650e+01 -1.0971337511117875e+01 1.2627485208541385e+01 1.3589007837800324e+01 4.4518443361436777e+00
run_forces: ! |2
1 -1.7800915383536471e+00 -5.2662174638478936e+00 -1.9311810441446928e+00
2 9.1200716389742962e-293 7.5205784896271243e-293 -1.0695855329374170e-292
3 2.4188774318819682e+01 -1.2910730800434983e+01 -1.2139174094227805e+01
4 -3.4905807721708837e+00 9.7423802985974728e-01 -2.4827066691937869e+00
5 -8.7826414385513407e-01 -1.3507945719900971e+00 4.4847167409249762e+00
6 -1.9198711248640532e+01 1.9501343007070176e+01 1.1259539605043198e+01
7 4.0781500460380220e-131 -2.0934766207882755e-130 -1.0411772151605081e-129
8 1.4035232720380466e+00 -1.2181526258990241e+00 7.2552718656771575e-01
9 1.4877356608185432e-300 1.5947265521745610e-300 6.5759628249586203e-300
10 1.8340705485218969e+01 -7.9602516938863732e-01 1.0533434146468263e+01
11 -9.4713695434855716e-01 -2.3455928036230933e+00 -3.8477133980837270e+00
12 -1.1753841378581289e+01 -1.1839528950721563e+01 8.9356024501072664e+00
13 3.9289793641831325e+00 -1.5460483921060724e+00 -7.3078087497547045e-02
14 -1.5515717239320088e+00 3.1019421574866657e-01 -4.0233193667488729e+00
15 -1.1312732638809736e-01 4.0290637402465492e+00 1.4439547691915919e+00
16 -8.1486573539896803e+00 1.2458251785086224e+01 -1.2885602238406578e+01
17 -8.5522515805489358e-125 5.9749160301406998e-125 2.2702237597406565e-124
18 2.5382954259673697e-291 1.6282298856292719e-291 3.0672317979786876e-291
19 -2.5383561239391082e-291 -1.6282944740463789e-291 -3.0671910793881731e-291
20 6.0697971738423079e-296 6.4588417107197222e-296 -4.0718590514496707e-296
21 3.1636825215784415e-296 7.4502521705718285e-297 5.0914419661316058e-296
22 -3.2413538119513539e-296 -7.9143971383319095e-297 -5.0672219270657353e-296
23 7.7671290372912634e-298 4.6414496776008138e-298 -2.4220039065870281e-298
24 1.1528889554480086e-295 -1.8584672369333140e-296 9.7061626349018667e-296
25 -1.1544439355951613e-295 1.8323577266329387e-296 -9.7079719071127095e-296
26 1.5549801471527681e-298 2.6109510300375245e-298 1.8092722108425850e-299
27 -1.0502291554946705e-295 -1.2226612584790533e-295 -2.5738911540368265e-296
28 -1.8342692926757559e-299 7.8715078988712594e-300 -1.2385711775450889e-299
29 1.0504125824239381e-295 1.2225825434000646e-295 2.5751297252143716e-296
...

2
unittest/force-styles/tests/fix-timestep-addforce_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 5e-12
epsilon: 9e-12
prerequisites: ! |
atom full
fix addforce

2
unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 5e-12
epsilon: 2e-11
prerequisites: ! |
atom full
fix addforce

2
unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 5e-12
epsilon: 2e-11
prerequisites: ! |
atom full
fix aveforce

2
unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-11
epsilon: 2.5e-11
prerequisites: ! |
atom full
fix aveforce

2
unittest/force-styles/tests/fix-timestep-drag.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 1e-14
epsilon: 5e-14
prerequisites: ! |
atom full
fix drag

2
unittest/force-styles/tests/fix-timestep-heat.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix heat

2
unittest/force-styles/tests/fix-timestep-momentum.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-14
epsilon: 5e-14
prerequisites: ! |
atom full
fix momentum

2
unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-12
epsilon: 4e-11
prerequisites: ! |
atom full
fix npt

2
unittest/force-styles/tests/fix-timestep-npt_iso.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 5e-13
epsilon: 2e-12
prerequisites: ! |
atom full
fix npt

2
unittest/force-styles/tests/fix-timestep-nve.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix nve

2
unittest/force-styles/tests/fix-timestep-nve_limit.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix nve/limit

2
unittest/force-styles/tests/fix-timestep-nve_noforce.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix nve/noforce

2
unittest/force-styles/tests/fix-timestep-nvt.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 5e-14
epsilon: 2e-13
prerequisites: ! |
atom full
fix nvt

2
unittest/force-styles/tests/fix-timestep-oneway.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2e-14
epsilon: 4e-14
prerequisites: ! |
atom full
fix oneway

2
unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2e-13
epsilon: 2e-12
prerequisites: ! |
atom full
fix press/berendsen

2
unittest/force-styles/tests/fix-timestep-rattle_bond.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 9e-12
epsilon: 1e-10
prerequisites: ! |
atom full
fix rattle

2
unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 22:36:55 202
epsilon: 5e-13
epsilon: 6.5e-13
prerequisites: ! |
atom full
fix rigid/nph/small

2
unittest/force-styles/tests/fix-timestep-setforce_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 5e-12
epsilon: 2e-11
prerequisites: ! |
atom full
fix setforce

2
unittest/force-styles/tests/fix-timestep-setforce_variable.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 5e-12
epsilon: 1e-11
prerequisites: ! |
atom full
fix setforce

2
unittest/force-styles/tests/fix-timestep-shake_angle.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2e-12
epsilon: 3e-10
prerequisites: ! |
atom full
fix shake

2
unittest/force-styles/tests/fix-timestep-shake_bond.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2e-12
epsilon: 3.5e-11
prerequisites: ! |
atom full
fix shake

2
unittest/force-styles/tests/fix-timestep-spring_chunk.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2e-14
epsilon: 1e-11
prerequisites: ! |
atom full
fix spring/chunk

2
unittest/force-styles/tests/fix-timestep-spring_self.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 2e-14
epsilon: 5e-14
prerequisites: ! |
atom full
fix spring/self

2
unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix temp/berendsen

2
unittest/force-styles/tests/fix-timestep-temp_csld.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix temp/csld

2
unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 3e-14
prerequisites: ! |
atom full
fix temp/csvr

2
unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 2e-14
epsilon: 3e-14
prerequisites: ! |
atom full
fix wall/harmonic

2
unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 5e-14
prerequisites: ! |
atom full
fix wall/lj1043

2
unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix wall/lj126

2
unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix wall/lj93

2
unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:43 202
epsilon: 1e-14
epsilon: 4e-14
prerequisites: ! |
atom full
fix wall/morse

2
unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 2e-13
epsilon: 3e-13
prerequisites: ! |
atom full
pair tip4p/long

2
unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 2e-13
epsilon: 5e-13
prerequisites: ! |
atom full
pair tip4p/long

2
unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:31 202
epsilon: 1e-12
epsilon: 4e-12
prerequisites: ! |
pair polymorphic
pre_commands: ! |

155
unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 1e-12
prerequisites: ! |
pair tersoff/mod/c
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod/c shift -0.001
pair_coeff: ! |
* * Si.tersoff.modc Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -270.144069879548
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_vdwl: -270.147719451179
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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64 5.3278731334596312e+00 6.1332518638686553e+00 1.0855422408004880e+01
...

155
unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/mod
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod shift -0.001
pair_coeff: ! |
* * Si.tersoff.mod Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -271.644724447578
init_coul: 0
init_stress: ! |2-
4.6467578511150705e+01 4.9672630447521129e+01 5.1076156386253835e+01 -9.5884521777215621e+00 3.2774050937983333e+01 3.8044769072311828e+00
init_forces: ! |2
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64 3.5383040133234429e+00 3.8000319548335781e+00 5.8513232008994622e+00
run_vdwl: -271.634962995706
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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64 3.6027960550152676e+00 3.8649252631032383e+00 5.8903421688741702e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff shift -0.001
pair_coeff: ! |
* * SiC.tersoff Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.865146267879
init_coul: 0
init_stress: ! |-
-5.5024582031400666e+02 -5.4774409204093763e+02 -5.6246628126776079e+02 -1.4924154780208189e+01 -1.3705992344344143e+01 5.3802808177851460e+01
init_forces: ! |2
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64 5.0707719795244213e+00 5.2903461624479675e+00 -8.6920086960823717e+00
run_vdwl: -163.941878707801
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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58 -9.3086857499488840e+00 -2.8726486585600624e+00 4.3595765242167728e+00
59 6.4944438327067626e+00 6.7298782046519428e+00 -8.1704513133186918e+00
60 -6.2962090492376763e+00 8.1586637923623933e+00 -4.4563788832070985e+00
61 -2.4372186153035034e+00 -1.3593448785858316e+01 7.9163566752782188e-02
62 3.1039105166494281e+00 5.8950032682327125e-02 2.7404429593241808e-01
63 -6.1911716513799444e+00 -5.0000282609442985e+00 -5.3100657489937193e+00
64 5.1274485145500339e+00 5.3332641117895028e+00 -8.7191608652211308e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/zbl shift -0.001
pair_coeff: ! |
* * SiC.tersoff.zbl Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -155.022688586515
init_coul: 0
init_stress: ! |-
-5.4681450061751207e+02 -5.4765383545405757e+02 -5.5958816472819717e+02 -1.7937919946334258e+01 -7.4255270557571622e+00 5.3848489658845857e+01
init_forces: ! |2
1 -7.6452625409258630e+00 1.2156002994900250e+00 -9.6716474510184014e-01
2 3.7355255664718001e+00 -1.1683343038060832e+01 6.1741479531201948e-01
3 3.4143462166824023e-01 2.2535375946098579e+00 -1.9938573294387680e+00
4 1.4063934885228475e+00 6.8694285125115240e-01 1.0275699166829675e+01
5 2.6580539508296503e+00 4.0823974729134385e+00 6.5836649669122238e+00
6 6.5522585384115395e+00 -1.4640303435230391e+00 1.6558953300034602e+00
7 -3.6714054470425919e+00 -7.3498381533228647e+00 -3.4984221276784897e+00
8 -3.1139370854335597e+00 3.4979606940763930e-01 -1.5791377130510593e+00
9 -1.4156223017023812e+01 -4.7367214752439046e-02 6.4644998099256923e-01
10 -3.9842938308267142e+00 1.9323450445563830e+00 -4.7903215682446447e+00
11 2.4335159748088095e+00 2.7156652386186844e+00 8.4625522962237660e+00
12 7.2024777948813012e+00 -7.1289501852108570e+00 -5.5816196475237785e+00
13 -1.7810300823785052e+00 -5.6610892323646655e-01 1.5145734642734738e+00
14 5.8485090277184790e+00 4.0115178750000142e+00 -7.0529076157664496e+00
15 -2.7045862449360314e-01 1.1817687933407939e-01 -1.0074644751739022e+01
16 -6.9019768583851109e+00 5.9879663560415874e+00 5.1914044907606662e+00
17 8.8153912241993879e+00 2.7232794357202978e+00 4.6861130751113080e+00
18 -3.1854449630993975e+00 -3.4494528361273624e+00 3.8672979593622783e+00
19 -6.2067615562549722e-02 -6.1560521790163332e+00 -6.7830159808832589e+00
20 3.4356536900065482e+00 -3.7230274313527989e-02 5.1326997177884115e-01
21 -2.5030304436547608e+00 -9.3134153199736893e+00 4.8831295391000906e-01
22 5.6053407368111898e+00 4.8669611091338565e+00 -8.0000719328406795e+00
23 6.4688244027744108e+00 -7.0617239825893616e+00 4.6347049835726892e+00
24 4.8656109514076125e+00 6.8426560438520703e+00 3.8774819351048517e+00
25 -3.3914569674841419e+00 -3.5962330356117138e+00 -6.6191570483887245e+00
26 6.1359659064411953e-01 9.0154370098022418e-01 -7.0781031979775300e+00
27 3.4271726286047981e+00 -7.5448604997748738e+00 7.2566660778211101e-01
28 -5.4568396197266011e+00 -5.1742159455424073e+00 2.9508726244173142e+00
29 1.7365761479205375e+00 7.9175040218683872e+00 -2.2442003884762665e+00
30 8.5274682798828891e+00 -3.5565591178560481e+00 1.7614143225324761e+00
31 6.9638132300433799e+00 -3.4247500742486174e+00 -1.3309161700656413e+00
32 6.0650125586255328e+00 3.9863218918400616e+00 -3.2334042178736722e+00
33 -7.4811080940848189e+00 -5.9741676423364360e+00 4.0645841583802182e+00
34 -8.8048927377817909e-01 1.2497236932608078e+00 -5.2021971613656870e+00
35 -1.7632775173534005e+00 -9.7092936577732374e+00 1.0427103378847351e+00
36 -1.0590960512423093e+00 8.7089022765214459e+00 -3.2953412286683020e-01
37 -2.5404198715483157e+00 2.5792802288745342e+00 5.3255642550930613e+00
38 -4.6808750998495974e-01 4.8227202077281568e+00 -1.9404347070548793e+00
39 6.5675627961814902e+00 -4.8941902683553771e+00 8.2985777726022683e+00
40 1.0070014064394089e-01 -2.7255615872692709e+00 -6.0293811357107696e+00
41 -6.8336031138841280e-01 2.7484610508592349e+00 9.2253279325525810e+00
42 6.1082221862482990e+00 -2.6729807300596571e+00 -5.8029563339054011e+00
43 -9.1398789328243479e-01 1.7219843003686459e+00 1.6077197108744574e+00
44 7.5814044176559481e-01 2.3779481521273085e+00 1.2645285352633461e+01
45 -7.9945507063671517e+00 4.8951089245961565e+00 -6.1818040186255976e+00
46 -7.2060365253541310e+00 6.6064045668083029e+00 5.5107438960662725e+00
47 2.2409333157147779e+00 3.3386265575664669e+00 8.4054082879361154e+00
48 -8.4711383059936978e+00 -7.2232867406009182e+00 5.6350845031005399e+00
49 -5.2242428288526694e+00 6.9476358815942856e+00 -5.0708510649328637e+00
50 6.7218510437343761e+00 -1.8573689901604622e+00 -1.4388163244114676e+00
51 -1.1760811661161886e+01 -5.7323594153739843e-01 -3.4337772941342855e+00
52 -1.0730688762712240e-01 1.1753241173373636e+00 4.0530090410979085e+00
53 5.0321494609754236e+00 1.1294062320534906e+00 9.9768552593543518e+00
54 1.9289110098036666e+00 2.1499370716720763e+00 -1.0251436049953110e+01
55 1.0968382960174177e+01 4.3109149078737763e-01 -2.0638090114421730e+00
56 -1.1663541426839619e+00 4.0136642832136555e+00 3.1704842440410097e-01
57 -4.1076839765056254e+00 9.3362648465694242e+00 3.6886653612568008e+00
58 -9.4061405146957870e+00 -3.1950355396682637e+00 5.4552065222975070e+00
59 6.1866373321408643e+00 6.6757026610004138e+00 -8.2203629699868532e+00
60 -5.3939462272208436e+00 7.8071222361559807e+00 -4.6069171684434167e+00
61 -2.6415379419693745e+00 -1.2624142705308421e+01 -1.2313266159662795e-01
62 2.7000283168511832e+00 1.6547621546223823e-01 1.8658485583726403e-01
63 -5.7748251912125133e+00 -5.8348082998315114e+00 -4.9427609042011902e+00
64 5.1516801198779412e+00 5.3652063468862412e+00 -7.4260492325704002e+00
run_vdwl: -155.089673421163
run_coul: 0
run_stress: ! |-
-5.4785093620467512e+02 -5.4868766163134580e+02 -5.6047702088251935e+02 -1.6946060244607981e+01 -6.4660624450630184e+00 5.4095229901916355e+01
run_forces: ! |2
1 -7.6945898824776950e+00 1.1325780900507554e+00 -9.6158521461097202e-01
2 3.7304985396732753e+00 -1.1670846124842694e+01 6.2801869917939568e-01
3 4.5900181365583692e-01 2.1074226088926000e+00 -2.1420320014374945e+00
4 1.6045080338652227e+00 6.7377928591271097e-01 1.0302050532345390e+01
5 2.6147386248073334e+00 4.0351662970651496e+00 6.6753678129435485e+00
6 6.5776212320091680e+00 -1.7253015614687406e+00 1.9311182405131773e+00
7 -3.4039845474515746e+00 -7.1908040007742917e+00 -3.5611377796208736e+00
8 -3.0768473116378221e+00 4.2534376615196090e-01 -1.6575335592270188e+00
9 -1.4159048257757695e+01 -4.1318194718783063e-02 6.3001500196369586e-01
10 -4.0640713234270178e+00 1.5715918776430824e+00 -4.6923146269866507e+00
11 2.5562924292117866e+00 2.7120618100100575e+00 8.3191290528787540e+00
12 7.1843456902191889e+00 -7.1000400370173145e+00 -5.5607973540470939e+00
13 -1.8640525786721911e+00 -4.5587164591910373e-01 1.6114953706929867e+00
14 5.8326257778604127e+00 4.0242992968075901e+00 -7.0602072474754944e+00
15 -2.6004036320156665e-01 1.1653847380594051e-01 -1.0059708945604173e+01
16 -6.9183692784701849e+00 6.0081246471291179e+00 5.1763871112796371e+00
17 8.8303742706159909e+00 2.8053129350648573e+00 4.7641924360644357e+00
18 -3.1530636621537114e+00 -3.4109401944484272e+00 3.8611597577478154e+00
19 3.5794789943976876e-02 -5.9703914206619597e+00 -6.9422977942872803e+00
20 3.4297711635014307e+00 -4.0428230904000273e-02 5.1488825580411923e-01
21 -2.5284247810794116e+00 -9.4106724236425165e+00 4.7014534891236792e-01
22 5.5963147635317272e+00 4.9000186669723078e+00 -8.0152542066498782e+00
23 6.5037784729199002e+00 -7.0656186832694443e+00 4.6731564472509985e+00
24 4.6655113717868311e+00 7.0515945399363700e+00 3.9552038310851856e+00
25 -3.3928465563758676e+00 -3.5845784751433483e+00 -6.4862017748976344e+00
26 6.6395014860682355e-01 6.5417976829661906e-01 -7.1291052267707942e+00
27 3.4862485684822002e+00 -7.5558184729721152e+00 7.5510256682351973e-01
28 -5.4148132072495168e+00 -5.1225176504638998e+00 2.9127867096773774e+00
29 1.5453349406005827e+00 7.8858748464518555e+00 -2.2204490335470624e+00
30 8.6156416424748699e+00 -3.5828766466866555e+00 1.9634272720723067e+00
31 6.9178554889307931e+00 -3.4396309995455225e+00 -1.3552160464067824e+00
32 6.0138769119841893e+00 4.1067621285622149e+00 -3.2124147404083576e+00
33 -7.5127396608973589e+00 -6.0323180004030386e+00 4.0885901835223226e+00
34 -7.7221925245872924e-01 1.2170720761779561e+00 -5.3079445084197863e+00
35 -1.9142939444396960e+00 -9.7990938400990206e+00 9.6934212245094631e-01
36 -1.2982879410535455e+00 8.6877180616869634e+00 -5.7592648496600951e-01
37 -2.6826116630557211e+00 2.7449606490804386e+00 5.4498374194781860e+00
38 -6.8040656919005205e-01 4.7846770185854339e+00 -2.1231706462996085e+00
39 6.6690990348637254e+00 -4.7879062136427892e+00 8.4504160515340878e+00
40 6.3941312777786780e-02 -2.7341940452634774e+00 -5.8195579024931137e+00
41 -9.8417343210365371e-01 2.6430933316966101e+00 9.1171248210570290e+00
42 6.1437582380951428e+00 -2.7098976000975372e+00 -5.8163620684535156e+00
43 -9.4415589350971962e-01 1.6849890958772256e+00 1.6443334687111264e+00
44 7.1846146631455765e-01 2.2885024897062261e+00 1.2721461407670530e+01
45 -7.8557384017117959e+00 5.0775998360642234e+00 -6.1370232117316039e+00
46 -7.2020699175556109e+00 6.6006935902544326e+00 5.5139888019696981e+00
47 2.3033122431946382e+00 3.3785164161169963e+00 8.3292966074420551e+00
48 -8.3950965569848854e+00 -7.2951111795618289e+00 5.7374017926897718e+00
49 -5.2361054364864605e+00 6.9217037745092682e+00 -5.0637656333249668e+00
50 6.7620995783006261e+00 -1.8654247601124254e+00 -1.4818396097188300e+00
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52 -2.7882421052885215e-01 1.0227441925370813e+00 3.9601666025087034e+00
53 5.0838687940366594e+00 1.2023551317546950e+00 1.0028315437713662e+01
54 1.9244145910664656e+00 2.1271383277664788e+00 -1.0295366646650388e+01
55 1.0999829433715869e+01 4.5507800890603967e-01 -2.0859902480269668e+00
56 -8.2411423408343198e-01 4.0853110781282203e+00 3.9663662030615709e-01
57 -3.9700210503960367e+00 9.4684829396615946e+00 3.5875168483582387e+00
58 -9.5847865959929557e+00 -3.0650278144114846e+00 5.4640935685570033e+00
59 6.2216396587522373e+00 6.7315436474664843e+00 -8.1739128110083321e+00
60 -5.4524868492846741e+00 7.8359140654954853e+00 -4.6471069377064760e+00
61 -2.6209676330861731e+00 -1.2717711211058278e+01 -2.3731552747696671e-01
62 2.7325848046227295e+00 2.0693814709286795e-01 1.4542966994325179e-01
63 -5.8013915848724773e+00 -5.8980319929003686e+00 -4.9817985062293637e+00
64 5.2112577686833434e+00 5.4141394448127178e+00 -7.4566366145793319e+00
...

2
unittest/force-styles/tests/mol-pair-buck.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:11 202
epsilon: 5e-14
epsilon: 6e-14
prerequisites: ! |
atom full
pair buck

2
unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:11 202
epsilon: 5e-14
epsilon: 4e-13
prerequisites: ! |
atom full
pair buck/coul/long

2
unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:11 202
epsilon: 5e-14
epsilon: 2e-13
prerequisites: ! |
atom full
pair buck/coul/msm

2
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:11 202
epsilon: 5e-14
epsilon: 2e-13
prerequisites: ! |
atom full
pair buck/coul/msm

2
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:14 202
epsilon: 5e-14
epsilon: 7e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/charmm

128
unittest/force-styles/tests/mol-pair-lj_cubic.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:15 202
epsilon: 2e-13
lammps_version: 30 Nov 2020
date_generated: Fri Dec 18 22:30:42 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cubic
@ -19,72 +19,72 @@ pair_coeff: ! |
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 166.005266308562
init_vdwl: 166.005266338502
init_coul: 0
init_stress: ! |2-
4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02
4.5860676760613336e+02 4.8091912923656065e+02 1.0767204080957010e+03 -2.1005546139899724e+02 -2.9491286649299440e+00 1.6145675855773089e+02
init_forces: ! |2
1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01
2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01
3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01
4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01
5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01
6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02
7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02
8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02
9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01
10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01
11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01
12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01
13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03
14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01
15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01
16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02
17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02
18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02
19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04
20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04
1 9.1849370400954342e+00 7.6268937960282486e+01 6.1726872440953251e+01
2 2.2858712118557477e+01 1.8809274242339992e+01 -2.6905829837209875e+01
3 -3.2016987482586380e+01 -9.4135849525500873e+01 -3.4799279593025787e+01
4 -5.5341015917141478e-01 1.5206999930354809e-01 -3.9418368927471259e-01
5 -1.8042057490785210e-01 -3.0459951013385317e-01 8.7068483295449139e-01
6 -2.0038994438983289e+02 2.3344446299845976e+02 2.8487343926562755e+02
7 8.0909912152126484e+00 -7.8410849888970290e+01 -4.3214084684693944e+02
8 4.7943581253518161e+01 -2.1287511458762772e+01 1.4094503445043824e+02
9 1.1447552368334570e+01 1.2328709806695397e+01 5.0656476981938759e+01
10 1.3071496571895125e+02 -1.4589264560750766e+02 -4.4748155921681018e+01
11 -1.6551880130741767e-01 -4.1534332035668403e-01 -6.8284765271893910e-01
12 1.7721533633976141e+00 6.3456328808910523e-01 -8.2372301296999062e-01
13 5.6789360517170440e-01 -2.2634410322310763e-01 -9.7536744156455080e-03
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15 -2.1936996885396808e-02 5.9238264018028652e-01 2.1493099542010694e-01
16 1.1121534968641315e+02 -7.8056927926703892e+01 -2.9249212971001145e+02
17 -1.1020604609471918e+02 7.6481296251709367e+01 2.9430701446464468e+02
18 -1.6570656172995385e-02 -2.7996961634495443e-02 2.6456324093123054e-02
19 7.4243314752471426e-04 6.3524860303507949e-04 1.8675576627109685e-04
20 -7.4243314752471426e-04 -6.3524860303507949e-04 -1.8675576627109685e-04
21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01
22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01
23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00
24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01
25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01
26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00
27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01
28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01
29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00
run_vdwl: 164.176727313193
22 -1.7227422090167991e+01 -4.1746638096674396e+00 -2.7029162034658786e+01
23 2.8642463576357507e+01 1.7191026881259084e+01 -8.9781146987423170e+00
24 5.8150644495067958e+00 -3.3774314132751599e+01 1.7867788754173183e+01
25 -2.3666545028156815e+01 3.8106021844353424e+00 -1.9896269873795571e+01
26 1.7843812244961626e+01 2.9960339884961773e+01 2.0167430319061479e+00
27 8.2825859198612442e+00 -3.6194570067428131e+01 1.4492694352248694e+01
28 -2.8773892797077618e+01 1.2366374307246014e+01 -1.9468877181493664e+01
29 2.0497044211457737e+01 2.3831279505532898e+01 4.9748677443163629e+00
run_vdwl: 164.176727343123
run_coul: 0
run_stress: ! |2-
4.5696669905868288e+02 4.7904134871830234e+02 1.0582153129928076e+03 -2.0794233475912671e+02 -2.0206236780739086e+00 1.5948889983617320e+02
4.5696669908578690e+02 4.7904134876274537e+02 1.0582153130184231e+03 -2.0794233476691440e+02 -2.0206236712071677e+00 1.5948889982266843e+02
run_forces: ! |2
1 9.2483453892728740e+00 7.5945844239974676e+01 6.1367289784738311e+01
2 2.2732852134554197e+01 1.8737493288759875e+01 -2.6669600068587577e+01
3 -3.1964986246503269e+01 -9.3734416340601200e+01 -3.4671255449722295e+01
4 -5.5001585694065913e-01 1.5070776418957152e-01 -3.9275226164990551e-01
5 -1.7969915375876547e-01 -3.0362292678324765e-01 8.6793365916706400e-01
6 -1.9796806590003533e+02 2.2990162655369829e+02 2.7501790745035373e+02
7 7.9109888171861886e+00 -7.6524641847864288e+01 -4.2032627555539375e+02
8 4.5992175211879918e+01 -1.9873148355500923e+01 1.3922798515578887e+02
9 1.1403303962503362e+01 1.2231165268449960e+01 5.0409090529604853e+01
10 1.3047784096912977e+02 -1.4556513307073578e+02 -4.4756481385998420e+01
11 -1.6346238349194633e-01 -4.0922088697872150e-01 -6.7303941060221573e-01
12 1.7689668574627495e+00 6.3166692380469824e-01 -8.3233385524693426e-01
13 5.6480104331071312e-01 -2.2395151872256039e-01 -9.5790993973179691e-03
14 -2.4030540495346994e-01 4.5179188229734012e-02 -6.0304369153488313e-01
15 -2.3220111317111478e-02 5.9408611078423390e-01 2.1676726911830960e-01
16 1.0963039832302356e+02 -7.7096357855469549e+01 -2.8842624961188653e+02
17 -1.0862142117090467e+02 7.5521002117836630e+01 2.9024023117219969e+02
18 -1.6565212275867415e-02 -2.7990268691876326e-02 2.6458602067006932e-02
19 7.1473709241289744e-04 6.1248437925700357e-04 1.7889258733572757e-04
20 -7.1473709241289744e-04 -6.1248437925700357e-04 -1.7889258733572757e-04
21 -1.1536904971247665e+01 -1.3021625993962397e+01 3.6108894191673429e+01
22 -1.7333879764643559e+01 -4.2314763344327275e+00 -2.7103019136756011e+01
23 2.8870784735891224e+01 1.7253102328395126e+01 -9.0058750549174214e+00
24 6.1437425316795213e+00 -3.4297207023632204e+01 1.8296742414004438e+01
25 -2.4276461284621075e+01 3.8560435260643189e+00 -2.0415720860228767e+01
26 1.8125049871956215e+01 3.0437790982988908e+01 2.1072387594169975e+00
27 8.4078124309265192e+00 -3.6323119973255714e+01 1.4505938075037919e+01
28 -2.8937319168272772e+01 1.2421253477627801e+01 -1.9540501416079319e+01
29 2.0535244350189391e+01 2.3904950625827414e+01 5.0332497948309163e+00
1 9.2483453882111135e+00 7.5945844242532630e+01 6.1367289784064468e+01
2 2.2732852134599622e+01 1.8737493288836678e+01 -2.6669600068598680e+01
3 -3.1964986246546172e+01 -9.3734416340673434e+01 -3.4671255449709932e+01
4 -5.5001585741105219e-01 1.5070776450703974e-01 -3.9275226164162935e-01
5 -1.7969915441332354e-01 -3.0362292635308630e-01 8.6793365971015668e-01
6 -1.9796806590165264e+02 2.2990162655270728e+02 2.7501790745023669e+02
7 7.9109888151537930e+00 -7.6524641845739424e+01 -4.2032627555780203e+02
8 4.5992175210254615e+01 -1.9873148358014198e+01 1.3922798515443196e+02
9 1.1403303962567387e+01 1.2231165268357689e+01 5.0409090529541324e+01
10 1.3047784096840681e+02 -1.4556513307130629e+02 -4.4756481385556341e+01
11 -1.6346238363922402e-01 -4.0922088693014880e-01 -6.7303941090576869e-01
12 1.7689668582530251e+00 6.3166692115802814e-01 -8.3233385373913271e-01
13 5.6480104514758445e-01 -2.2395151881989347e-01 -9.5791000096411370e-03
14 -2.4030540489083232e-01 4.5179188324553629e-02 -6.0304369170302041e-01
15 -2.3220111102749796e-02 5.9408611123108124e-01 2.1676726905655996e-01
16 1.0963039832494319e+02 -7.7096357857185083e+01 -2.8842624960984045e+02
17 -1.0862142116718823e+02 7.5521002114629724e+01 2.9024023117422536e+02
18 -1.6565211729771653e-02 -2.7990264151000276e-02 2.6458599205916818e-02
19 7.1473670261989000e-04 6.1248404522910675e-04 1.7889248977386897e-04
20 -7.1473670261989000e-04 -6.1248404522910675e-04 -1.7889248977386897e-04
21 -1.1536904971247079e+01 -1.3021625993961788e+01 3.6108894191671638e+01
22 -1.7333879765020438e+01 -4.2314763346057394e+00 -2.7103019136915339e+01
23 2.8870784736267517e+01 1.7253102328567529e+01 -9.0058750547563005e+00
24 6.1437425319896413e+00 -3.4297207021755547e+01 1.8296742415795482e+01
25 -2.4276461285000558e+01 3.8560435258438814e+00 -2.0415720860437396e+01
26 1.8125049872338021e+01 3.0437790983209180e+01 2.1072387596271578e+00
27 8.4078124297937791e+00 -3.6323119973862774e+01 1.4505938075297303e+01
28 -2.8937319168706676e+01 1.2421253477499173e+01 -1.9540501416287395e+01
29 2.0535244350622666e+01 2.3904950625953887e+01 5.0332497950390769e+00
...

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:15 202
epsilon: 5e-14
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/coul/cut

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:15 202
epsilon: 5e-14
epsilon: 8e-14
prerequisites: ! |
atom full
pair lj/cut/coul/dsf

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:16 202
epsilon: 5e-14
epsilon: 7e-14
prerequisites: ! |
atom full
pair lj/cut/coul/msm

2
unittest/force-styles/tests/mol-pair-lj_expand.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:16 202
epsilon: 5e-14
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/expand

2
unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:20 202
epsilon: 1e-14
epsilon: 5e-14
prerequisites: ! |
atom full
pair tip4p/cut

2
unittest/force-styles/tests/mol-pair-tip4p_long.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:20 202
epsilon: 1e-13
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair tip4p/long

2
unittest/force-styles/tests/mol-pair-tip4p_table.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:20 202
epsilon: 1e-13
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair tip4p/long

103
unittest/force-styles/tests/mol-pair-wf_cut.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 24 Dec 2020
date_generated: Thu Jan 28 03:47:32 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair wf/cut
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! ""
input_file: in.fourmol
pair_style: wf/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 1 1
1 2 0.01 1.75 1 1
1 3 0.02 2.85 1 1 8.0
1 4 0.0173205 2.8 1 1
1 5 0.0173205 2.8 1 1
2 2 0.005 1.0 1 1
2 3 0.01 2.1 1 1
2 4 0.005 0.5 1 1
2 5 0.00866025 2.05 1 1
3 3 0.02 3.2 1 1
3 4 0.0173205 3.15 1 1
3 5 0.0173205 3.15 1 1
4 4 0.015 3.1 1 1
4 5 0.015 3.1 1 1
5 5 0.015 3.1 1 1
extract: ! |
epsilon 2
sigma 2
mu 2
nu 2
natoms: 29
init_vdwl: 13.331701868543
init_coul: 0
init_stress: ! |2-
2.5178354370947517e+01 2.5642248474815997e+01 4.2120178706774510e+01 -6.3752199820262074e+00 2.4423821790103029e+00 4.0948131051558949e+00
init_forces: ! |2
1 2.0952781234870946e-02 3.8845446670745600e+00 4.0266101185891161e+00
2 1.7887164462329612e+00 1.4609613965099468e+00 -2.0999998459119902e+00
3 -1.8691796751627372e+00 -4.4796677668687161e+00 -1.7170104063474256e+00
4 -3.8589820127510022e-01 8.0372789351205343e-02 -2.7929310936892798e-01
5 -1.2955829232072852e-01 -2.4706552738630230e-01 5.3701075594699055e-01
6 -6.6148738809131027e+00 7.1811520725339770e+00 6.3379187807855732e+00
7 -1.7981150332175785e-01 -1.9777540538053207e+00 -1.2725481634272681e+01
8 3.7391579476987608e-01 -4.5422703098451167e-01 4.3004390815756706e+00
9 7.8558519258875970e-01 8.6126695536264386e-01 3.4956293730696517e+00
10 4.4874125886822629e+00 -5.8119138927398062e+00 -1.7734559280979514e+00
11 -9.9403778094523679e-02 -2.7520368302139697e-01 -4.3804356637156183e-01
12 1.0868312455520435e+00 4.0910511978376651e-01 -4.5424665758568461e-01
13 3.8952669951265123e-01 -1.6043031845021499e-01 -5.1542590980086338e-03
14 -1.6611954727058934e-01 3.3384477515331905e-02 -4.1278689987033085e-01
15 -4.5653517060236324e-03 4.1957529431250451e-01 1.4273175604750324e-01
16 3.8705064540182841e+00 -3.0790107392412147e+00 -8.4106346959871434e+00
17 -3.3157104185347768e+00 2.1771887621745951e+00 9.4592735301519415e+00
18 -1.5492810751018058e-02 -3.2610168906092168e-02 3.2838321862976375e-02
19 -1.0221075635570953e-04 -2.4819963720238802e-03 6.3588088449151167e-03
20 -2.5170248769922246e-03 -3.1219689267982533e-03 2.0971562342533825e-03
21 -8.2441875163539302e-01 -9.3159913536522632e-01 2.7408941662865209e+00
22 -1.3111629321445617e+00 -3.1620494060282150e-01 -2.0559535894812671e+00
23 2.1151339870601102e+00 1.2713008492411884e+00 -6.6308294784684352e-01
24 5.0599831218561930e-01 -2.5174724379982512e+00 1.3636099540694366e+00
25 -1.8335394725098328e+00 2.9153335061855473e-01 -1.5462990744267575e+00
26 1.3115091747032070e+00 2.2039747754639123e+00 1.4641348730469819e-01
27 5.1192148870411813e-01 -2.7035848557139470e+00 1.0102720504380645e+00
28 -2.0671223896069999e+00 8.9019054155521471e-01 -1.3998051355791850e+00
29 1.5714660756357337e+00 1.8277974648852422e+00 3.7915040903844482e-01
run_vdwl: 13.3325799070269
run_coul: 0
run_stress: ! |2-
2.5226505134166011e+01 2.5665098713276272e+01 4.2052612927488731e+01 -6.3480044192300973e+00 2.4548005748737984e+00 4.1205804855222423e+00
run_forces: ! |2
1 2.5680403549306934e-02 3.8827166426800459e+00 4.0194469167946600e+00
2 1.7880086746222570e+00 1.4633410618480136e+00 -2.0917783930712170e+00
3 -1.8746243827554767e+00 -4.4803529797494974e+00 -1.7183386746157114e+00
4 -3.8419882068706390e-01 7.9679467451782574e-02 -2.7873843176033536e-01
5 -1.2933215119796876e-01 -2.4678741398042314e-01 5.3604662977634610e-01
6 -6.5911667151219158e+00 7.1628788517392143e+00 6.2986239762979812e+00
7 -1.8049056720639833e-01 -1.9732770892371352e+00 -1.2664364406289327e+01
8 3.4117839418858381e-01 -4.2686258225758750e-01 4.2905525151899671e+00
9 7.8492784707757846e-01 8.5653579701851090e-01 3.4886297945287605e+00
10 4.4990483538894663e+00 -5.8243793398035351e+00 -1.7801144827973929e+00
11 -9.8434450383760988e-02 -2.7265166825530213e-01 -4.3384298520494036e-01
12 1.0862014078554925e+00 4.0749467141919393e-01 -4.5810984874699312e-01
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15 -5.1746183244565733e-03 4.2030050245425560e-01 1.4369692057790906e-01
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17 -3.3183293718136500e+00 2.1837078960805343e+00 9.4702404317304740e+00
18 -1.5490237139094618e-02 -3.2605923516534234e-02 3.2842553892020329e-02
19 -1.1022993717618882e-04 -2.4919998809809947e-03 6.3698702514743471e-03
20 -2.5070784591324888e-03 -3.1118152231195575e-03 2.0924415709628569e-03
21 -8.3146680786849725e-01 -9.3100084977990383e-01 2.7490008132217891e+00
22 -1.3200074013367948e+00 -3.2075876797175989e-01 -2.0624746416557977e+00
23 2.1310227732736915e+00 1.2752677600846360e+00 -6.6466450635212104e-01
24 5.2174019224112633e-01 -2.5432192692104154e+00 1.3836830641468214e+00
25 -1.8640901009223221e+00 2.9226034502451703e-01 -1.5724314889166486e+00
26 1.3263176769235392e+00 2.2290027561589696e+00 1.5247509279036245e-01
27 5.2006996521896620e-01 -2.7148614233414463e+00 1.0110231119667439e+00
28 -2.0796779375288135e+00 8.9431296914727643e-01 -1.4054509798002364e+00
29 1.5758720714205563e+00 1.8349484122988167e+00 3.8404847995470470e-01
...