Loading unittest/force-styles/tests/angle-table_linear.yaml +40 −40 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 21:05:53 202 lammps_version: 2 Jun 2020 date_generated: Sun Jun 14 14:43:01 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -19,7 +19,7 @@ extract: ! "" natoms: 29 init_energy: 41.5339263499027 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 Loading @@ -27,60 +27,60 @@ init_forces: ! |2 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01 8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01 9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01 16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00 15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 run_energy: 29.2317863480852 run_stress: ! |2- 6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01 6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01 run_forces: ! |2 21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00 22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01 23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00 19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00 18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00 20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00 28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01 10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01 11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00 12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00 21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00 22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01 23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01 10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493358e+01 11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00 12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00 14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01 6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01 6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00 8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01 9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01 16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00 15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02 29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02 24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01 25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01 26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01 25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01 26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01 ... unittest/force-styles/tests/angle-table_spline.yaml +39 −39 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 21:05:47 202 lammps_version: 2 Jun 2020 date_generated: Sun Jun 14 14:43:02 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -19,7 +19,7 @@ extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 Loading @@ -27,60 +27,60 @@ init_forces: ! |2 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 6 4.7083124388174781e+01 -9.5212933434476064e+00 -3.2526392870546800e+01 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01 8 -6.5664612141880792e+00 -2.5126850154274237e+01 8.2187944731423272e+01 9 -1.5504395262358329e+01 1.6121044185227849e+01 -4.2007069622478133e-01 16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 run_energy: 29.2286477697792 run_stress: ! 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|- -2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00 -2.4835437251658863e+01 -4.4541508533251616e+01 -4.0539173849400385e+01 4.4718873975737230e+00 -7.2757946935143565e+00 9.6680925269163058e+00 run_forces: ! |2 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00 22 2.1031543652318185e+00 -5.0227443858874676e-01 6.3379751524503112e+00 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00 19 2.3419855554035678e+00 -7.3442231652208279e-01 6.0994037191234867e+00 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01 10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01 11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01 12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00 14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01 3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02 6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00 7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00 15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00 8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00 9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00 16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00 17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01 13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01 4 -1.5581543977692826e-02 2.7348490345169479e-02 -3.0157314588147172e-01 10 -2.6316779350407588e-01 3.9689045331236816e-01 -2.7650652507928281e-01 11 -9.3411964246483492e-01 1.1019014779925247e+00 -6.0367081113757226e-01 12 3.0199259101956861e+00 -6.8575303259281783e-01 1.5805470950435241e+00 14 -1.1276376313960275e+00 4.3647116924972529e-01 -1.1549603587311816e-01 3 7.8557998538647533e-05 -9.0782772520745819e-02 2.8647471657112955e-02 6 1.6933640937840126e+00 -3.6363991593382532e+00 -2.9943331090047010e+00 7 -2.0589895105213518e-01 6.8253707845726119e-01 4.0359957762514922e+00 15 3.1919490371467302e-01 -1.7075524156810862e-01 -1.0791969234575223e+00 8 -1.5353789959160238e+00 4.1710482036532825e+00 2.6915009267303547e+00 9 1.7087994127140180e+00 -5.7243484166606571e+00 1.4839205236071202e+00 16 -7.9425558761612802e-01 -3.9123467534596695e-01 2.1007542237885417e+00 17 -2.4727234591692810e+00 6.1784821009411228e+00 -7.1232388356230096e+00 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733561e-01 13 -1.2328524349057027e-01 3.6130355311534329e-02 -2.0249625811993430e-01 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01 1 2.5264739936457774e+00 -3.5349115107621693e-01 5.2968492668371270e-01 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01 24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109011e-01 24 -1.8961506392790932e+00 1.0361933129644495e+01 -5.6412783530701089e+00 25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00 26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00 ... Loading
unittest/force-styles/tests/angle-table_linear.yaml +40 −40 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 21:05:53 202 lammps_version: 2 Jun 2020 date_generated: Sun Jun 14 14:43:01 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -19,7 +19,7 @@ extract: ! "" natoms: 29 init_energy: 41.5339263499027 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 Loading @@ -27,60 +27,60 @@ init_forces: ! |2 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01 8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01 9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01 16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00 15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 run_energy: 29.2317863480852 run_stress: ! |2- 6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01 6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01 run_forces: ! |2 21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00 22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01 23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00 19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00 18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00 20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00 28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01 10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01 11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00 12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00 21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00 22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01 23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01 10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493358e+01 11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00 12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00 14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01 6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01 6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00 8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01 9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01 16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00 15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02 29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02 24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01 25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01 26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01 25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01 26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01 ...
unittest/force-styles/tests/angle-table_spline.yaml +39 −39 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 21:05:47 202 lammps_version: 2 Jun 2020 date_generated: Sun Jun 14 14:43:02 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -19,7 +19,7 @@ extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 Loading @@ -27,60 +27,60 @@ init_forces: ! |2 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 6 4.7083124388174781e+01 -9.5212933434476064e+00 -3.2526392870546800e+01 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01 8 -6.5664612141880792e+00 -2.5126850154274237e+01 8.2187944731423272e+01 9 -1.5504395262358329e+01 1.6121044185227849e+01 -4.2007069622478133e-01 16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 run_energy: 29.2286477697792 run_stress: ! 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unittest/force-styles/tests/mol-pair-coul_dsf.yaml +47 −47 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:50:20 202 lammps_version: 2 Jun 2020 date_generated: Sun Jun 14 14:42:09 202 epsilon: 2e-13 prerequisites: ! | atom full Loading @@ -18,69 +18,69 @@ natoms: 29 init_vdwl: 0 init_coul: -116.262344977046 init_stress: ! |- -2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01 -2.3416666017056318e+01 -4.4252820375731034e+01 -4.0981374031114207e+01 5.0914225713900896e+00 -6.2469377303827818e+00 1.0436683936455253e+01 init_forces: ! |2 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00 23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00 19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00 18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00 22 1.7853414317413769e+00 -7.3559799140614290e-01 6.1914854783708497e+00 23 -4.1654076054815059e+00 -3.6136236513685889e+00 3.7414660563698723e+00 19 1.9223522429094926e+00 -1.0874791933126853e+00 5.9213984285054169e+00 18 5.6629443346318564e-01 5.5114669175596189e+00 -8.5038531339265795e+00 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01 10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01 11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01 4 -2.5219315359688368e-02 3.0309526659841740e-02 -2.9769487487567103e-01 10 -2.6059733896388571e-01 4.0374234866477510e-01 -2.6882081998003343e-01 11 -9.3452413327208783e-01 1.0981228753242860e+00 -6.2048553626815739e-01 12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00 14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01 3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00 7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00 15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00 8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00 9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00 16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00 17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00 5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01 13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01 2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00 1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01 27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00 14 -1.1259265389059085e+00 4.2835883424523424e-01 -1.2316842057556553e-01 3 1.1433567764849162e-03 -8.8562848757978152e-02 3.0402724498996149e-02 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449699e+00 7 -2.4818898768149225e-01 6.9671485520741783e-01 4.1506463954834221e+00 15 3.0417015262684405e-01 -1.4761811395871413e-01 -1.0573173173399659e+00 8 -1.6279299647708820e+00 4.2103908568001325e+00 2.7079642831897281e+00 9 1.7272326433954595e+00 -5.6447359929320982e+00 1.3872641826024810e+00 16 -7.8395233635119477e-01 -3.8508448256930500e-01 2.0787838068368281e+00 17 -2.4462783714890119e+00 6.0431681950701046e+00 -7.0212734555132146e+00 5 -4.8954255682290032e-01 7.0567047704308328e-01 -1.0180432764958669e-01 13 -1.1409180725718290e-01 4.6160568581866790e-02 -2.0281256074310722e-01 2 -1.4002700224307035e-01 -3.0237065232357319e+00 -1.4873551844284634e+00 1 2.5252338884017749e+00 -3.7481482799833821e-01 5.3263120696933852e-01 27 -2.3002613448192655e+00 1.0948950253430692e+01 -4.0945292419163515e+00 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00 26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753403e+00 26 -2.0441172546337865e+00 -6.9491095015579116e+00 1.1823296130074226e+00 run_vdwl: 0 run_coul: -117.261868355649 run_stress: ! 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