diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml new file mode 100644 index 0000000000..8cc8903b16 --- /dev/null +++ b/unittest/force-styles/tests/angle-class2_p6.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Tue Aug 4 01:47:32 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle class2/p6 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: class2/p6 +angle_coeff: ! | + 1 110.1 75.0 5.2 1.0 0.06 0.002 + 2 111.0 45.0 2.0 0.5 0.05 0.001 + 3 120.0 50.0 3.0 1.1 0.07 0.003 + 4 108.5 90.0 4.0 0.1 0.04 0.0 + * bb 0.0 1.0 1.0 + 2 bb 10.0 1.5 1.5 + 3 bb 15.0 1.2 1.2 + * ba 0.0 0.0 1.5 1.5 + 1 ba 20.0 0.0 1.5 1.5 + 3 ba 10.0 10.0 1.5 1.5 + 4 ba 0.0 20.0 1.5 1.5 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 +extract: ! "" +natoms: 29 +init_energy: 45.6314933281677 +init_stress: ! |2- + 1.0380655176146684e+02 -8.5598294304262993e+01 1.0547225768036336e+01 9.3533997442530406e+01 -3.0452940351933222e+01 1.6213985364060386e+00 +init_forces: ! |2 + 1 4.7202230480286410e+01 9.2446782757168116e+00 -2.1892853730747078e+01 + 2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01 + 3 -1.0819442137600223e+01 4.2755643579721415e+01 4.0131978148937151e+01 + 4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01 + 5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01 + 6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01 + 7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00 + 8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01 + 9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00 + 10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01 + 11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00 + 12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00 + 13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00 + 14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00 + 15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01 + 16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00 + 17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01 + 18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00 + 19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00 + 20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00 + 21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01 + 22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00 + 23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00 + 24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00 + 25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01 + 26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00 + 27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01 + 28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02 + 29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01 +run_energy: 34.7710021802843 +run_stress: ! |2- + 8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01 +run_forces: ! |2 + 1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01 + 2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01 + 3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01 + 4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01 + 5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01 + 6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01 + 7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00 + 8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01 + 9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00 + 10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01 + 11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00 + 12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00 + 13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01 + 14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00 + 15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00 + 16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00 + 17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01 + 18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00 + 19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00 + 20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00 + 21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00 + 22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01 + 23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00 + 24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01 + 25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02 + 26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01 + 27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01 + 28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03 + 29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01 +... diff --git a/unittest/force-styles/tests/angle-cross.yaml b/unittest/force-styles/tests/angle-cross.yaml new file mode 100644 index 0000000000..57802cd94d --- /dev/null +++ b/unittest/force-styles/tests/angle-cross.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Tue Aug 4 02:05:46 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle cross +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cross +angle_coeff: ! | + 1 200.0 80.0 75.0 0.95 1.30 107.0 + 2 540.0 120.0 125.0 1.25 1.15 109.5 + 3 100.0 150.0 120.0 1.45 1.35 98.2 + 4 250.0 90.0 110.0 1.05 1.20 99.9 +equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353 +extract: ! "" +natoms: 29 +init_energy: -138.932277153618 +init_stress: ! |- + -4.2805178950841434e+02 -6.8931627675603272e+02 -1.3391464673179194e+03 1.7315796064284473e+02 -4.7373177498509804e+01 -1.2493656046964837e+02 +init_forces: ! |2 + 1 4.1261771156832864e+01 -3.9901180365329722e+01 -5.8374199387912931e+01 + 2 -3.6935073144563262e+01 -4.1436803276575638e+01 3.1801084962114309e+01 + 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 +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 +run_forces: ! |2 + 1 1.2410095526751289e+02 7.7107736904240781e+01 -4.4093648318567098e+01 + 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 +... diff --git a/unittest/force-styles/tests/angle-mm3.yaml b/unittest/force-styles/tests/angle-mm3.yaml new file mode 100644 index 0000000000..a4c4d97316 --- /dev/null +++ b/unittest/force-styles/tests/angle-mm3.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Tue Aug 4 02:07:04 202 +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: ! 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