unit tests for angle-class2/p6, angle-cross and angle-mm3
This commit is contained in:
abhishandy
93
unittest/force-styles/tests/angle-class2_p6.yaml
Normal file
93
unittest/force-styles/tests/angle-class2_p6.yaml
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@ -0,0 +1,93 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 01:47:32 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle class2/p6
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: class2/p6
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angle_coeff: ! |
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1 110.1 75.0 5.2 1.0 0.06 0.002
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2 111.0 45.0 2.0 0.5 0.05 0.001
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3 120.0 50.0 3.0 1.1 0.07 0.003
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4 108.5 90.0 4.0 0.1 0.04 0.0
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* bb 0.0 1.0 1.0
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2 bb 10.0 1.5 1.5
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3 bb 15.0 1.2 1.2
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* ba 0.0 0.0 1.5 1.5
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1 ba 20.0 0.0 1.5 1.5
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3 ba 10.0 10.0 1.5 1.5
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4 ba 0.0 20.0 1.5 1.5
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 45.6314933281677
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init_stress: ! |2-
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1.0380655176146684e+02 -8.5598294304262993e+01 1.0547225768036336e+01 9.3533997442530406e+01 -3.0452940351933222e+01 1.6213985364060386e+00
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init_forces: ! |2
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1 4.7202230480286410e+01 9.2446782757168116e+00 -2.1892853730747078e+01
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2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
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3 -1.0819442137600223e+01 4.2755643579721415e+01 4.0131978148937151e+01
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4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01
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5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
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6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
|
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7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00
|
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8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01
|
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9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
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10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01
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11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00
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12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00
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13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00
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14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00
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15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01
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16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00
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17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01
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18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00
|
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19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00
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20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00
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21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01
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22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00
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23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00
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24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00
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25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01
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26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00
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27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01
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28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
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29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01
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run_energy: 34.7710021802843
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run_stress: ! |2-
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8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
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run_forces: ! |2
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1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01
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2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
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3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01
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4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01
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5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
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6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
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7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00
|
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8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01
|
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9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00
|
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10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01
|
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11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00
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12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00
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13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01
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14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00
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15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00
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16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00
|
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17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01
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18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00
|
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19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00
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20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00
|
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21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00
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||||
22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01
|
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23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00
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24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01
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25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02
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26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01
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27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01
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28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03
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29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01
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...
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86
unittest/force-styles/tests/angle-cross.yaml
Normal file
86
unittest/force-styles/tests/angle-cross.yaml
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@ -0,0 +1,86 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 02:05:46 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle cross
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: cross
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angle_coeff: ! |
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1 200.0 80.0 75.0 0.95 1.30 107.0
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2 540.0 120.0 125.0 1.25 1.15 109.5
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3 100.0 150.0 120.0 1.45 1.35 98.2
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4 250.0 90.0 110.0 1.05 1.20 99.9
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equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353
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extract: ! ""
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natoms: 29
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init_energy: -138.932277153618
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init_stress: ! |-
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-4.2805178950841434e+02 -6.8931627675603272e+02 -1.3391464673179194e+03 1.7315796064284473e+02 -4.7373177498509804e+01 -1.2493656046964837e+02
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init_forces: ! |2
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1 4.1261771156832864e+01 -3.9901180365329722e+01 -5.8374199387912931e+01
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2 -3.6935073144563262e+01 -4.1436803276575638e+01 3.1801084962114309e+01
|
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3 -3.2573818619875419e+02 -6.6500679467513812e+00 1.4291055848554771e+02
|
||||
4 2.6997608680775113e+02 -7.2399407558115584e+01 1.5603217496050598e+02
|
||||
5 9.0142725537811359e+01 8.3784243775028855e+01 -3.1041619931467909e+02
|
||||
6 7.0518354707600892e+01 -3.5688408606101547e+01 -1.9863264840396582e+01
|
||||
7 -3.1099772047202357e+01 4.2191781474751821e+01 8.0541672920710511e+01
|
||||
8 -3.3291691525631649e+01 1.1421233563604184e+02 4.5145975856099867e+01
|
||||
9 -2.0097568628798609e+01 -2.8949808125067534e+01 -9.9834623873123718e+01
|
||||
10 -1.8926705389391168e+02 -2.9499473880339724e+02 -1.9126304362253541e+02
|
||||
11 1.0871064004892659e+02 1.9947452100760881e+02 3.3898316466944209e+02
|
||||
12 1.6577321129406224e+02 2.3860689874372537e+02 -1.1277910127691004e+02
|
||||
13 -1.3827402271990965e+02 2.9192785722581753e+01 1.5604081681362711e+01
|
||||
14 3.2683184972651915e+01 -2.7370682688527136e+01 1.4257278340569977e+02
|
||||
15 -1.3704545056389415e+01 -2.1010776334000127e+02 -5.4827359766131927e+01
|
||||
16 -1.6260788071214986e+01 5.4319222370483033e+01 3.0878888817764548e+01
|
||||
17 2.5602726760738861e+01 -4.2829280203544968e+00 -1.3711259367755784e+02
|
||||
18 4.4382898505726800e+01 3.8575853540595062e+01 8.4942962936193993e+00
|
||||
19 -4.0669070046367011e+01 -3.0398559842419200e+01 -2.9790776450486824e+01
|
||||
20 -3.7138284593597923e+00 -8.1772936981758662e+00 2.1296480156867425e+01
|
||||
21 4.8125944561078576e+01 2.1993457392981661e+01 2.1164315021860890e+01
|
||||
22 -4.3995064087630098e+01 -1.6036579945545959e+01 -4.0751411025849421e+01
|
||||
23 -4.1308804734484790e+00 -5.9568774474356996e+00 1.9587096003988531e+01
|
||||
24 4.4750995566613383e+01 2.8951721466978508e+01 2.3322963994109926e+01
|
||||
25 -4.8220422931020614e+01 -9.2520584071419378e+00 -3.3809259662730113e+01
|
||||
26 3.4694273644072284e+00 -1.9699663059836571e+01 1.0486295668620187e+01
|
||||
27 4.7585743845211717e+01 1.8785871750636648e+01 2.1506067119647888e+01
|
||||
28 -4.9785651292999155e+01 1.9503981519706528e+00 -2.8387090726034970e+01
|
||||
29 2.1999074477874405e+00 -2.0736269902607301e+01 6.8810236063870809e+00
|
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run_energy: -889.986798682076
|
||||
run_stress: ! |2-
|
||||
6.2032360151200282e+02 5.2404271480687089e+02 -7.9766346305103582e+02 1.8788017500161166e+02 -3.3065243080514335e+02 -1.9541086664451404e+02
|
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run_forces: ! |2
|
||||
1 1.2410095526751289e+02 7.7107736904240781e+01 -4.4093648318567098e+01
|
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2 -4.4510271992921041e+01 -4.5619512048781388e+01 4.1046404593008859e+01
|
||||
3 -7.1737120871520744e+02 1.1731035280496367e+02 3.1906281222623056e+02
|
||||
4 2.9648870407307368e+02 -7.6538903731607789e+01 1.6140330965017336e+02
|
||||
5 1.0026655172616390e+02 8.7788729411632005e+01 -3.4300001131890929e+02
|
||||
6 3.4849367490473037e+02 -2.8205577430636208e+02 -2.5719791408224165e+02
|
||||
7 -4.5693333755656603e+01 5.8517091234287307e+01 9.5255349706311947e+01
|
||||
8 -1.5567919750483691e+02 3.5623689847871810e+02 2.5733162917382754e+02
|
||||
9 -2.0241139553713793e+01 -4.5633636920096777e+01 -1.4136212461520404e+02
|
||||
10 -5.0563564520435619e+02 -8.9458027939934959e+02 -5.1224441958153523e+02
|
||||
11 9.9129502224764863e+01 2.4918320141218032e+02 5.3289039476810501e+02
|
||||
12 5.4675965939691775e+02 7.2245181913254692e+02 -2.6073823924297500e+02
|
||||
13 -1.6843077637066705e+02 2.0930840623941872e+01 1.3253648491547258e+01
|
||||
14 3.6029135878922879e+01 -4.0482344788499539e+01 1.5508129105553371e+02
|
||||
15 1.6546004038532232e+00 -2.7170978973512308e+02 -8.7945682620661728e+01
|
||||
16 7.6285319212612194e+01 -2.2584716543975293e+01 2.1686618269540631e+02
|
||||
17 2.8353470008807250e+01 -1.0321712528715462e+01 -1.4560898258005068e+02
|
||||
18 5.0761083509487648e+01 4.5876997617787652e+01 4.1461514924504499e+00
|
||||
19 -3.6248289725249840e+01 -2.7244416085659807e+01 -2.7471372147322061e+01
|
||||
20 -1.4512793784237811e+01 -1.8632581532127848e+01 2.3325220654871611e+01
|
||||
21 6.2092747177666155e+01 2.9035902409181922e+01 1.9655639900605195e+01
|
||||
22 -4.4008555668269942e+01 -1.5835759606379121e+01 -4.1366741507205347e+01
|
||||
23 -1.8084191509396216e+01 -1.3200142802802802e+01 2.1711101606600153e+01
|
||||
24 5.2569537785929668e+01 4.0844673040252673e+01 2.5893306272073922e+01
|
||||
25 -5.0354690954148325e+01 -1.0776153112111967e+01 -3.5642125276776859e+01
|
||||
26 -2.2148468317813421e+00 -3.0068519928140702e+01 9.7488190047029395e+00
|
||||
27 5.7654772845660396e+01 2.5751879999227995e+01 2.5827764093646238e+01
|
||||
28 -5.1108879214123533e+01 3.5861424927109447e+00 -2.9419298155615849e+01
|
||||
29 -6.5458936315368632e+00 -2.9338022491938940e+01 3.5915340619696101e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/angle-mm3.yaml
Normal file
86
unittest/force-styles/tests/angle-mm3.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Tue Aug 4 02:07:04 202
|
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epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
angle mm3
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
angle_style: mm3
|
||||
angle_coeff: ! |
|
||||
1 75.0 110.1
|
||||
2 45.0 111.0
|
||||
3 50.0 120.0
|
||||
4 100.0 108.5
|
||||
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 44.7246154856262
|
||||
init_stress: ! |2-
|
||||
9.6483539484715649e+01 -7.3120175237333171e+01 -2.3363364247382489e+01 9.6221737253953165e+01 -3.1311135458252558e+01 -1.7557146927751806e+01
|
||||
init_forces: ! |2
|
||||
1 4.4689184239622811e+01 1.4410850488342223e+01 -4.9896003676738601e+01
|
||||
2 -1.0347123094666624e+00 -8.3778135595728997e+00 -6.7367868738801651e+00
|
||||
3 4.6051547598378484e+00 7.6238656099244039e+01 8.0924821901641337e+01
|
||||
4 -1.3879556638976471e+01 -2.5509672482964671e+01 9.4826500118368635e+00
|
||||
5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01
|
||||
6 4.2630030017502165e+01 -1.4584975822585262e+01 -2.8437404960316339e+01
|
||||
7 -1.8500794405118786e+01 1.6518275777933866e+01 -4.0339107370898475e+00
|
||||
8 -1.4191729253133266e+01 -3.4864230574246292e+01 7.5918883739362883e+01
|
||||
9 -1.5796555588594202e+01 1.6195942437882501e+01 -3.7228001790677689e-01
|
||||
10 1.8322429576874946e+01 5.9405823367322235e+01 -6.9720265077692162e+01
|
||||
11 -2.5541108989280865e+01 -1.1403183226794766e+01 1.3233874660940693e+01
|
||||
12 -6.6849905958062745e+00 -1.4573899088230753e+01 -7.9431956449961731e+00
|
||||
13 2.6386638124624522e+00 6.6821772047683305e+00 -2.5200611835550557e-01
|
||||
14 1.7062014144274453e+01 -9.5655590628320333e+00 -7.3297792370284753e+00
|
||||
15 1.2590362179775433e+01 -6.6233814314601647e+00 1.9505432098849852e+01
|
||||
16 2.5818882071551919e-01 1.0357871783493341e+01 5.8369792597804713e+00
|
||||
17 1.4958533625039077e+00 -2.0372140337937137e+00 1.0993157158679869e+00
|
||||
18 1.6336476139296607e-01 1.7071567478868546e+00 -6.9281945549275328e+00
|
||||
19 -2.0002819887482959e+00 -2.4919453319891600e+00 2.9670497500280750e+00
|
||||
20 1.8369172273553298e+00 7.8478858410230534e-01 3.9611448048994573e+00
|
||||
21 3.6622530369381416e+00 4.5845356902040812e+00 -1.3701042411933230e+01
|
||||
22 -6.5214087195934987e+00 -4.4462929914148557e+00 4.8435089311126376e+00
|
||||
23 2.8591556826553570e+00 -1.3824269878922513e-01 8.8575334808205923e+00
|
||||
24 -1.3449587561612431e+00 5.2279343877424056e+00 -3.1125116049354911e+00
|
||||
25 -1.0788495447525834e+00 -3.6145543163951412e+00 5.9113806641683375e-01
|
||||
26 2.4238083009138265e+00 -1.6133800713472644e+00 2.5213735385186573e+00
|
||||
27 -2.9077025434585668e-01 2.3869960050754981e+00 -8.1309006692665386e-01
|
||||
28 -6.3578646910720737e-01 -1.4272199888098533e+00 3.3154199570463894e-02
|
||||
29 9.2655672345306406e-01 -9.5977601626564502e-01 7.7993586735619003e-01
|
||||
run_energy: 28.5216147491206
|
||||
run_stress: ! |2-
|
||||
6.8461353854478219e+01 -7.0950008061963530e+01 2.4886542074852920e+00 5.5870749189169125e+01 -2.7667972182039183e+01 -1.6996023033360832e+01
|
||||
run_forces: ! |2
|
||||
1 3.0380072332525348e+01 1.3814126903880505e+01 -2.0438184527799478e+01
|
||||
2 -1.5896758508862501e+00 -1.3186713957024102e+01 -1.0957750561693299e+01
|
||||
3 1.0173706748711790e+00 3.4749452305760151e+01 4.6613519883555128e+01
|
||||
4 -1.0383808658739017e+01 -1.3092365246467571e+01 1.0237776620551353e+01
|
||||
5 -3.4745343543018002e+01 -3.8258698544781538e+01 -2.3605370769960434e+01
|
||||
6 4.0787323590543807e+01 -1.0201577912271816e+01 -2.3948461973825886e+01
|
||||
7 -1.6198436571694629e+01 1.4913874197821972e+01 -3.4306120590974016e+00
|
||||
8 -1.3465852437235963e+01 -3.0185469919264790e+01 6.0837800511112157e+01
|
||||
9 -1.2716454112122053e+01 1.3041502725150096e+01 -5.8377443421772757e-01
|
||||
10 1.7027475118237291e+01 4.5315690176362438e+01 -5.1379767191696686e+01
|
||||
11 -2.2855844833833256e+01 -5.5494228294778045e+00 1.0138888484515970e+01
|
||||
12 -4.4269952322579140e+00 -1.7470425947183756e+01 -4.6317953693609208e+00
|
||||
13 7.6465435292114470e-01 2.0155421267026603e+00 1.9370658422010325e+00
|
||||
14 1.4672307445518555e+01 1.0427182317397055e-01 -5.4211481924917226e+00
|
||||
15 7.7515783031017698e+00 -3.5744171309510042e+00 9.8109367651667689e+00
|
||||
16 3.4121913655913687e+00 8.3565191811471671e+00 4.3979250745677350e+00
|
||||
17 5.6943805647662382e-01 -7.9188795257658329e-01 4.2295189847340964e-01
|
||||
18 -1.1595207714960087e-01 -8.8592994767285993e-01 3.4666075636248141e+00
|
||||
19 9.7283502868341010e-01 1.2392405135742253e+00 -1.5222371111054831e+00
|
||||
20 -8.5688295153380922e-01 -3.5331056590136534e-01 -1.9443704525193310e+00
|
||||
21 5.6171987735395690e-01 6.5254583338821914e-01 -2.0741987744859971e+00
|
||||
22 -9.5527937700173116e-01 -6.2942572231870320e-01 7.5223417657219804e-01
|
||||
23 3.9355949964777426e-01 -2.3120111069515975e-02 1.3219645979137991e+00
|
||||
24 4.1742703452645963e-01 -1.5999295770543851e+00 9.4277327946116163e-01
|
||||
25 3.0228085645331310e-01 1.1016277327143633e+00 -1.8312389454553685e-01
|
||||
26 -7.1970789097977272e-01 4.9830184434002178e-01 -7.5964938491562473e-01
|
||||
27 -1.3855386687371539e-02 1.0525039239171710e-01 -3.3763622025640205e-02
|
||||
28 -2.6899771291758752e-02 -6.2914938974737530e-02 5.4695029730642344e-04
|
||||
29 4.0755157979130291e-02 -4.2335453416979571e-02 3.3216671728333778e-02
|
||||
...
|
||||
Reference in New Issue
Block a user