diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index c56e3ae6f0..f330ebc950 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:34 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -50,37 +50,37 @@ init_forces: ! |2 27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01 28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01 29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01 -run_energy: 69.5038576349246 +run_energy: 85.0418773515778 run_stress: ! |2- - 1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00 + 1.8012121267556859e+02 -4.6946144659715401e+00 1.1788231937577407e+02 1.3413231562226755e+02 9.2660175182735685e+01 2.3291837947470942e+01 run_forces: ! |2 - 1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01 - 2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00 - 3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01 - 4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01 - 5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01 - 6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01 - 7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01 - 8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01 - 9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01 - 10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01 - 11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00 - 12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00 - 13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00 - 14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01 - 15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01 - 16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00 - 17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00 - 18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00 - 19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00 - 20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00 - 21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01 - 22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00 - 23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00 - 24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00 - 25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01 - 26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00 - 27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01 - 28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00 - 29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00 + 1 3.8118215247385578e+01 9.3158891150979617e+00 -2.2235196779381894e+01 + 2 4.7446383048075313e+00 5.6766508464956900e+00 -3.6982594464011989e+00 + 3 3.1149110433173788e+00 -2.9235876910292546e-01 2.0771850131756278e+01 + 4 -1.9213776668483394e+01 -1.0713679638456888e+01 -1.9827377096781120e+01 + 5 -1.8462986210023516e+01 -4.0912757647333258e+01 1.6016557702839879e+01 + 6 2.1320408843036898e+01 5.6489845377932966e+00 -1.6840267466256492e+01 + 7 -2.5337148538378756e+01 1.9575167714362749e+01 -2.4211425008511085e+01 + 8 1.0402500234579088e+01 -2.3124673095658373e+01 9.0001704276300842e+01 + 9 -1.5935169154860102e+01 1.6504102172504812e+01 -4.0325180892868806e-01 + 10 1.5361132526764665e+01 1.6972436102402419e+01 -5.0009834334305353e+01 + 11 -2.1009023103269463e+01 -6.7853788579354752e+00 9.3150254065112641e+00 + 12 -4.1242681396404217e+00 -1.8884325060764713e+01 7.5941409807812175e+00 + 13 2.6716685384920325e+01 -1.8479210646320460e+01 7.6519504974846377e+00 + 14 -8.9813963745393934e+00 -5.6081411585049104e+00 -3.4974606169627144e+01 + 15 -3.9068665424157736e+00 2.5127983108798688e+01 3.1708967596018880e+01 + 16 -2.8902838051274999e+00 2.5379491745385284e+01 -7.2873773066545091e+00 + 17 8.2426951926853897e-02 5.9981953123609699e-01 -3.5726011748455146e+00 + 18 6.2973687099251663e-02 6.3250354487009020e-01 -2.5567134127911926e+00 + 19 -1.8456670000846625e+01 -1.6104493093882169e+01 -3.3376194263865493e+00 + 20 1.8393696313747373e+01 1.5471989549012079e+01 5.8943328391777419e+00 + 21 1.4361256154637871e+00 1.7851691643692806e+00 -5.3662421470650266e+00 + 22 -2.4004457378745911e+01 -1.1572072140686995e+01 -7.2248711252066702e+00 + 23 2.2568331763282124e+01 9.7869029763177142e+00 1.2591113272271697e+01 + 24 -5.1634756740144283e-01 2.0044573777520096e+00 -1.1921659540752660e+00 + 25 -1.9528421728171214e+01 -1.2408015443757698e+01 -1.0307901340145479e+01 + 26 2.0044769295572657e+01 1.0403558066005688e+01 1.1500067294220745e+01 + 27 -1.1702126880387453e-01 9.5304786947607312e-01 -3.2276094262571320e-01 + 28 -2.1371463893292912e+01 -6.8023506048817319e+00 -1.0118342451922880e+01 + 29 2.1488485162096786e+01 5.8493027354056588e+00 1.0441103394548593e+01 ... diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index db25af8164..a82e2f66b3 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:34 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -57,37 +57,37 @@ init_forces: ! |2 27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01 28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02 29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01 -run_energy: 34.7710094271953 +run_energy: 45.4459195202412 run_stress: ! |2- - 8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01 + 1.0224296939567702e+02 -8.5149951148281033e+01 1.1077450496851872e+01 9.2245165502849829e+01 -3.1084418227269154e+01 5.2366663320491313e-01 run_forces: ! |2 - 1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01 - 2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01 - 3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01 - 4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01 - 5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01 - 6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01 - 7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00 - 8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01 - 9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00 - 10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01 - 11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00 - 12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00 - 13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01 - 14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00 - 15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00 - 16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00 - 17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01 - 18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00 - 19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00 - 20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00 - 21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00 - 22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01 - 23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00 - 24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01 - 25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02 - 26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01 - 27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01 - 28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03 - 29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01 + 1 4.6696948163060675e+01 9.5469544165543052e+00 -2.1330948302985508e+01 + 2 -1.7341210851964273e+00 -1.4128897827282087e+01 -1.1408863992275160e+01 + 3 -1.0105551089272240e+01 4.2277702428791336e+01 3.9657670069675063e+01 + 4 -1.6122111935066883e+01 -2.0098532812588481e+01 1.2653235408843411e+01 + 5 -4.2111565648427224e+01 -4.1283493356078523e+01 -1.7589964848850386e+01 + 6 5.6633343610296642e+01 -1.3630420678353568e+01 -3.9740642386699271e+01 + 7 -1.8067962126721181e+01 1.7005582120491120e+01 1.5568169485445109e+00 + 8 -1.0459403976386902e+01 -1.5611162457913967e+01 8.4226500676174069e+01 + 9 -1.4631300686651667e+01 1.7116506905325277e+01 3.5366459989463483e+00 + 10 -9.1067423535925318e+00 2.5083637022662394e+01 -6.6120603070314331e+01 + 11 -2.0531188000382802e+01 -7.0572039110412836e+00 7.4976926119744087e+00 + 12 -4.5804053460484440e-01 -6.7408368318088137e+00 -7.3612432437675679e+00 + 13 3.0256565331949181e+00 7.9773964875310250e+00 -1.1599249084139895e+00 + 14 1.6325797226942768e+01 -6.0364594808671850e+00 -6.0596304628457736e+00 + 15 1.2032950547216590e+01 -4.6547008559207024e+00 1.4984306358892226e+01 + 16 9.4390365741788855e+00 9.1831264349550388e+00 6.8856125869099509e+00 + 17 -8.2574521858778427e-01 1.0508023955441044e+00 -2.2665944380799952e-01 + 18 4.1662989783566795e-01 1.4355996853101134e+00 -4.6916036738076876e+00 + 19 -1.7454972366844239e+00 -2.0016596312326365e+00 1.8125096846165301e+00 + 20 1.3288673388487560e+00 5.6605994592252307e-01 2.8790939891911576e+00 + 21 3.7257661846966093e+00 4.0481711597815977e+00 -1.0827752619904448e+01 + 22 -6.1593135050903065e+00 -3.9305106214838132e+00 3.2463364124342222e+00 + 23 2.4335473203936973e+00 -1.1766053829778456e-01 7.5814162074702249e+00 + 24 -7.6007405188534261e-01 4.2086623877720974e+00 -2.2508903613389659e+00 + 25 -1.2107922910240914e+00 -2.8924997143595577e+00 1.9797185345341334e-01 + 26 1.9708663429094340e+00 -1.3161626734125400e+00 2.0529185078855527e+00 + 27 -1.2690270648686752e-01 2.1785298399231308e+00 -6.5914069723159696e-01 + 28 -7.4337188418354749e-01 -1.2769741286441925e+00 -7.1075298614674390e-02 + 29 8.7027459067041502e-01 -9.0155571127893830e-01 7.3021599584627139e-01 ... diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml index 8cc8903b16..f8b3982573 100644 --- a/unittest/force-styles/tests/angle-class2_p6.yaml +++ b/unittest/force-styles/tests/angle-class2_p6.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 4 01:47:32 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:34 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -26,68 +26,68 @@ 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 + 1.0380655176146676e+02 -8.5598294304263064e+01 1.0547225768036466e+01 9.3533997442530364e+01 -3.0452940351933286e+01 1.6213985364060581e+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 + 1 4.7202230480286389e+01 9.2446782757168187e+00 -2.1892853730746999e+01 + 2 -1.7062799943363052e+00 -1.3815333539761312e+01 -1.1109218053986531e+01 + 3 -1.0819442137600213e+01 4.2755643579721394e+01 4.0131978148937094e+01 4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01 - 5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01 + 5 -4.1996775288710346e+01 -4.1451276926607676e+01 -1.7536151963373857e+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 - 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"" 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 + -4.2805178950841440e+02 -6.8931627675603272e+02 -1.3391464673179194e+03 1.7315796064284467e+02 -4.7373177498509762e+01 -1.2493656046964831e+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 + 1 4.1261771156832864e+01 -3.9901180365329751e+01 -5.8374199387912959e+01 + 2 -3.6935073144563269e+01 -4.1436803276575645e+01 3.1801084962114324e+01 + 3 -3.2573818619875419e+02 -6.6500679467513315e+00 1.4291055848554771e+02 4 2.6997608680775113e+02 -7.2399407558115584e+01 1.5603217496050598e+02 - 5 9.0142725537811359e+01 8.3784243775028855e+01 -3.1041619931467909e+02 + 5 9.0142725537811359e+01 8.3784243775028870e+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 - 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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 + 18 4.4382898505726807e+01 3.8575853540595070e+01 8.4942962936193780e+00 + 19 -4.0669070046367004e+01 -3.0398559842419193e+01 -2.9790776450486810e+01 + 20 -3.7138284593598030e+00 -8.1772936981758768e+00 2.1296480156867432e+01 + 21 4.8125944561078583e+01 2.1993457392981664e+01 2.1164315021860872e+01 + 22 -4.3995064087630091e+01 -1.6036579945545956e+01 -4.0751411025849407e+01 + 23 -4.1308804734484923e+00 -5.9568774474357085e+00 1.9587096003988535e+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_energy: -143.17285626124 +run_stress: ! |- + -4.2136943025425171e+02 -6.8143523471945389e+02 -1.3373080481523612e+03 1.7225234470532837e+02 -5.0415065989752279e+01 -1.2628092326319543e+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 - 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8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01 4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01 + 1.0910827460635431e+02 -7.6717747945181756e+01 -3.2390526661172551e+01 6.9397333601070585e+01 -3.2919024520896613e+01 -9.3879103935841197e+00 run_forces: ! |2 - 1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01 - 2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01 - 3 -9.1117561375465321e+00 3.4778556240356963e+01 3.6079449053774489e+01 - 4 -1.1938356622920127e+01 -1.3536571330679612e+01 1.2313793395926419e+01 - 5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01 - 6 2.6632193553538304e+01 1.0886442763901238e+01 -5.4988176854674879e+00 - 7 -3.9769255664464103e+00 3.6279578054976165e+00 -8.8523980649771361e-01 - 8 -1.4478102089609642e+01 -2.1136011291890696e+01 2.8008021072612827e+01 - 9 -3.7330506232075189e+00 3.8961732678258452e+00 -9.4673356033210698e-02 - 10 -2.4554596442123917e+00 3.7755869619854806e+01 -2.3056093893912518e+01 - 11 -5.2006351048006554e+00 -1.1149399238878011e+00 2.0181071509415172e+00 - 12 1.3328408204317139e+00 -1.5840824317314473e+01 -4.4826207159795466e+00 - 13 1.6866763385590779e+00 4.6546602357244318e+00 -6.0071491695716817e-01 - 14 6.6825233317930284e+00 -6.5086865978360695e+00 -2.9031475821958308e+00 - 15 9.0252416662284212e+00 -2.6639855071364096e+00 7.6079501074977962e+00 - 16 3.1183900445676671e+00 6.2909643334076675e+00 8.1445871688812077e-01 - 17 1.2320297248475742e+00 -1.6993429055539448e+00 9.1226757173582018e-01 - 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 - 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 - 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 - 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 - 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 - 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 - 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 - 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"" 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 + 9.6483539484715550e+01 -7.3120175237333257e+01 -2.3363364247382318e+01 9.6221737253953094e+01 -3.1311135458252629e+01 -1.7557146927751774e+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 + 1 4.4689184239622783e+01 1.4410850488342238e+01 -4.9896003676738502e+01 + 2 -1.0347123094666664e+00 -8.3778135595729282e+00 -6.7367868738801882e+00 + 3 4.6051547598378555e+00 7.6238656099243968e+01 8.0924821901641266e+01 4 -1.3879556638976471e+01 -2.5509672482964671e+01 9.4826500118368635e+00 - 5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01 + 5 -4.8662433133192977e+01 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a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml index 90001248d3..2c5410f646 100644 --- a/unittest/force-styles/tests/angle-table_linear.yaml +++ b/unittest/force-styles/tests/angle-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -50,37 +50,37 @@ init_forces: ! |2 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 -run_energy: 29.2317863480852 +run_energy: 41.2864477972198 run_stress: ! |2- - 6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01 + 8.8236221596506653e+01 -8.6492260623309619e+01 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4.2679223469272296e+00 + 23 2.4972455177883397e+00 -1.2076093655027398e-01 7.7799698917237752e+00 + 24 -1.1661978296905469e+00 4.5271404898674845e+00 -2.6925565853370190e+00 + 25 -9.2712094527152134e-01 -3.1291890525017116e+00 5.1208215565053816e-01 + 26 2.0933187749620683e+00 -1.3979514373657729e+00 2.1804744296864809e+00 + 27 -2.6804542538020493e-01 2.1830651328698085e+00 -7.3931790038945344e-01 + 28 -5.7927072943128266e-01 -1.3052929090347898e+00 2.8365455885795865e-02 + 29 8.4731615481148759e-01 -8.7777222383501852e-01 7.1095244450365758e-01 ... diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml index 4594294e24..42d8f58900 100644 --- a/unittest/force-styles/tests/angle-table_spline.yaml +++ b/unittest/force-styles/tests/angle-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -50,37 +50,37 @@ init_forces: ! |2 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 -run_energy: 29.2286477697792 +run_energy: 41.2832373902946 run_stress: ! |2- - 6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876477e+00 5.7521437901240908e+01 -2.7304190748521808e+01 -1.4932945649428691e+01 + 8.8236221596506653e+01 -8.6492260623309605e+01 -1.7439609731970425e+00 9.0601855980531241e+01 -2.8735005690484972e+01 -2.6097632235196544e+00 run_forces: ! |2 - 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 - 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 - 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920080e+01 - 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01 - 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 - 6 4.3880849952881213e+01 -6.1732167988806470e+00 -2.6034788339533911e+01 - 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 - 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 - 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 - 10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493351e+01 - 11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00 - 12 -5.8293065548538676e+00 -1.3423749355667578e+01 -5.2738511429384261e+00 - 13 7.7658418286979880e-01 2.0512357329016990e+00 1.8932242747136030e+00 - 14 1.2984672111772397e+01 -7.2763363322054886e-01 -4.8588140465034968e+00 - 15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00 - 16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552056e+00 - 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 - 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 - 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 - 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+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 - 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 - 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 - 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 - 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 + 1 4.7316793853445795e+01 8.2815577813110224e+00 -3.2021703111755372e+01 + 2 -1.1508196824491352e+00 -9.3814982172707655e+00 -7.5761211707510290e+00 + 3 -5.1083163691832700e+00 5.2667553294971505e+01 5.1784852458007485e+01 + 4 -1.6078177452605996e+01 -2.4156048365236188e+01 1.3140924677013103e+01 + 5 -4.4915734474022237e+01 -4.8095168640411721e+01 -2.3331149037574118e+01 + 6 4.7077916942842322e+01 -9.5906213020089819e+00 -3.2570331503075479e+01 + 7 -1.6228599672412457e+01 1.4485102617342356e+01 -3.5441153194985260e+00 + 8 -6.5097893981550499e+00 -2.5117582302614572e+01 8.2131369512415944e+01 + 9 -1.5527440970965969e+01 1.6147270375910502e+01 -4.0812004993325823e-01 + 10 1.0070812216240975e+01 4.1571532807578812e+01 -6.5968810328796266e+01 + 11 -2.0431584971707455e+01 -6.4817395192247522e+00 8.9879981618991565e+00 + 12 -1.0884695976714699e+01 -1.1067390190389055e+01 -9.1551242768940497e+00 + 13 2.8052913970098858e+00 7.1296301666595081e+00 1.3173039168680845e-02 + 14 1.5254877537873536e+01 -8.9700095533297279e+00 -6.5719846903613188e+00 + 15 1.2392009100170998e+01 -6.0827695435257247e+00 1.7929674392339585e+01 + 16 4.7158712437379569e-01 1.0631038523396514e+01 6.0960085687560088e+00 + 17 1.4458707962589645e+00 -1.9708579331587333e+00 1.0634586790394511e+00 + 18 1.4201882413835887e-01 1.4265339757773328e+00 -5.7663956896747930e+00 + 19 -1.6609130686729350e+00 -2.0735307593211112e+00 2.4755525101127116e+00 + 20 1.5188942445345761e+00 6.4699678354377854e-01 3.2908431795620818e+00 + 21 3.2242729509516455e+00 4.0079233768386207e+00 -1.2047892238651006e+01 + 22 -5.7215184687399852e+00 -3.8871624402883467e+00 4.2679223469272296e+00 + 23 2.4972455177883397e+00 -1.2076093655027398e-01 7.7799698917237752e+00 + 24 -1.1661978296905469e+00 4.5271404898674845e+00 -2.6925565853370190e+00 + 25 -9.2712094527152134e-01 -3.1291890525017116e+00 5.1208215565053816e-01 + 26 2.0933187749620683e+00 -1.3979514373657729e+00 2.1804744296864809e+00 + 27 -2.6804542538020482e-01 2.1830651328698081e+00 -7.3931790038945333e-01 + 28 -5.7927072943128266e-01 -1.3052929090347896e+00 2.8365455885795837e-02 + 29 8.4731615481148748e-01 -8.7777222383501852e-01 7.1095244450365747e-01 ... diff --git a/unittest/force-styles/tests/angle-zero.yaml b/unittest/force-styles/tests/angle-zero.yaml index 0deee051b2..71f4451d72 100644 --- a/unittest/force-styles/tests/angle-zero.yaml +++ b/unittest/force-styles/tests/angle-zero.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/atomic-pair-adp.yaml b/unittest/force-styles/tests/atomic-pair-adp.yaml index 12170e69bc..c8eb06a3be 100644 --- a/unittest/force-styles/tests/atomic-pair-adp.yaml +++ b/unittest/force-styles/tests/atomic-pair-adp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:20 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-13 prerequisites: ! | pair adp @@ -49,41 +49,41 @@ init_forces: ! |2 30 -1.0514674962209756e+00 4.6022227597482734e-01 -1.6698279858900587e+00 31 -1.4488194920959718e+00 -3.1789190528067137e+00 2.9594105842256515e+00 32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00 -run_vdwl: -97.2840335101252 +run_vdwl: -96.3734477054396 run_coul: 0 run_stress: ! |2- - 1.0925403884890126e+02 1.0018439642388212e+02 8.3068253121729811e+01 4.5993272946160433e+00 -1.7799394161194859e+00 2.9390998409508358e+00 + 1.0951004479511994e+02 9.8811690876958494e+01 8.2888847962836564e+01 4.4647274907395618e+00 -1.6370120128669803e+00 3.1799350694512256e+00 run_forces: ! |2 - 1 2.4064978281383116e+00 2.8310326936438877e+00 -3.5810016705697367e-01 - 2 -1.1261310132338069e+00 -1.5312320923043055e+00 9.6952704543098811e-01 - 3 -2.4650555117225181e-01 1.8315233906328920e+00 -5.7634113367450002e-01 - 4 1.2242282478350608e-01 -4.3211338579366498e-01 -1.8416879128899488e+00 - 5 -7.0953596594993995e-01 4.3872501528819772e+00 1.2198764107921147e+00 - 6 1.4355778194846196e+00 3.1230427942640886e+00 1.0460063095047266e-01 - 7 -1.3416390203108872e+00 2.8948917966566108e+00 5.2646849990322797e-01 - 8 -1.4007930720394097e+00 -1.5230294132832771e+00 3.4579502678166296e-01 - 9 -1.2622837538049017e+00 -2.2231298677487961e+00 -2.0045399334221412e+00 - 10 -4.3913922697311669e-01 -9.0840973588166463e-01 -2.8218327626483251e+00 - 11 -1.3147642860228517e+00 -4.8236401147771337e+00 2.6871309117513680e+00 - 12 -1.0957379311264326e+00 -2.9278906379066498e+00 4.6929334188560934e-01 - 13 6.7249226506672344e-01 1.1483409210433106e-01 -9.6784482414126272e-01 - 14 1.4106438235859298e+00 3.6819359106125810e-01 1.1836433781724227e+00 - 15 -1.0871174078364445e+00 8.4370127310773335e-01 -1.4801691474240857e+00 - 16 3.8907862703737037e+00 -3.3139955888245916e+00 1.5672229237406345e+00 - 17 2.1444955824270222e+00 4.8533155990282646e+00 1.0545502443590111e+00 - 18 -4.0554294388745866e+00 -1.3079577852355624e+00 -1.5174362521234366e+00 - 19 -3.0072194753444514e+00 -2.4667032104263260e+00 3.5614927986445716e-01 - 20 3.5586969111907174e-01 1.4473797586761281e-01 -8.3789376744459909e-01 - 21 2.6413106532436315e+00 2.9469445429824588e+00 8.5617991697448781e-01 - 22 2.2100391009224801e-01 -2.6566634187479758e+00 -8.0101369565518421e-01 - 23 1.1776903128486964e+00 1.3203050720866989e+00 -2.6493524059502667e+00 - 24 3.1945792941270805e+00 2.0791083868152311e+00 2.4754363069038008e+00 - 25 2.4537864834143148e+00 5.5354561408985292e-01 -1.4374704915688303e+00 - 26 -1.2204586684158216e+00 -2.3600757011587330e+00 3.1427413394695853e+00 - 27 -5.5338014379062539e-01 -1.9087190309620143e+00 -1.5736095755530599e+00 - 28 7.8017213821606735e-01 1.4703377685237793e+00 1.9909979967943472e+00 - 29 4.4948816191724444e-01 3.3942012039423943e+00 3.4685365598763132e-03 - 30 -1.0472698350323018e+00 4.0806056721724765e-01 -1.6032550490562876e+00 - 31 -1.4002064035600614e+00 -3.0959067091238390e+00 2.8187227270565738e+00 - 32 -2.0492058653502760e+00 -2.0855598227317866e+00 -1.3012573987817382e+00 + 1 2.6335998588684562e+00 3.0718713056748426e+00 -4.3533883052139938e-01 + 2 -1.2130965248435011e+00 -1.6332850675279018e+00 9.8731476914861804e-01 + 3 -2.5840774553985979e-01 1.8994020639949443e+00 -5.7661952344793110e-01 + 4 1.2528355266020463e-01 -4.8243055870799778e-01 -1.9255512172616964e+00 + 5 -8.1576844641669455e-01 4.5793888293654188e+00 1.2610014118343751e+00 + 6 1.4628471254610576e+00 3.3500676329737855e+00 1.2375854450218134e-01 + 7 -1.4486431442568142e+00 2.9655818125329838e+00 6.4300795550990542e-01 + 8 -1.3787022640845215e+00 -1.5717466998275595e+00 3.3106855030667537e-01 + 9 -1.3669610559153875e+00 -2.2775005623760229e+00 -2.0338631409771621e+00 + 10 -4.9548531986472533e-01 -7.7008996071212898e-01 -2.9350474821717696e+00 + 11 -1.4224562527345270e+00 -5.0338094687683173e+00 2.8593904715509284e+00 + 12 -1.2087011193233312e+00 -3.0829096279281289e+00 5.1182767728505318e-01 + 13 7.8471366815190979e-01 1.0282659894606264e-01 -1.0352582452260137e+00 + 14 1.4064366196299338e+00 2.4429883832495394e-01 1.2101230450834048e+00 + 15 -1.1668201827660081e+00 9.4018440130184955e-01 -1.5622141068461959e+00 + 16 4.2171613644943520e+00 -3.4643382186863851e+00 1.6317861784965257e+00 + 17 2.1376838918048078e+00 4.9432137466293753e+00 1.1907219416870334e+00 + 18 -4.2326444593771129e+00 -1.3509032521738131e+00 -1.5594273015627202e+00 + 19 -3.1524589317374754e+00 -2.5623951878717328e+00 3.6277951534825598e-01 + 20 3.8434418251627672e-01 1.0697323687332358e-01 -8.0614086504594651e-01 + 21 2.7349309312679035e+00 3.0875426783244739e+00 9.1007767941983708e-01 + 22 1.7287287960198522e-01 -2.8047726299186184e+00 -8.2832831335879464e-01 + 23 1.2363533716088724e+00 1.2872828596445158e+00 -2.8090656111273011e+00 + 24 3.3561480309646243e+00 2.1114384815764389e+00 2.5304710382098818e+00 + 25 2.6074280504378859e+00 5.4071369711839212e-01 -1.5075274158460379e+00 + 26 -1.2861527438203963e+00 -2.4549198518427682e+00 3.2518821797827000e+00 + 27 -5.9662657311150602e-01 -1.9114718761912197e+00 -1.6095442760753069e+00 + 28 8.5847169431506698e-01 1.5141674913883303e+00 1.9840696080927263e+00 + 29 5.0666993590991882e-01 3.5646528382237204e+00 -6.9720557975667230e-02 + 30 -1.0517587489230662e+00 4.5990454362168903e-01 -1.6684632913670490e+00 + 31 -1.4508696109956738e+00 -3.1803634351741605e+00 2.9585845883357167e+00 + 32 -2.0793920339826530e+00 -2.1885746588083443e+00 -1.3857549757828296e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 3297ae8ba6..0dbd3b2e92 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:20 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-12 prerequisites: ! | pair atm @@ -51,41 +51,41 @@ init_forces: ! |2 30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02 31 -1.6935816002065361e-02 -1.0547543496314456e-01 5.0982604012348082e-02 32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02 -run_vdwl: 4.29678520905175 +run_vdwl: 4.2978376627225 run_coul: 0 run_stress: ! |2- - 1.2902501676629520e+01 1.2783007042632454e+01 1.2985558162203775e+01 3.1902451318206584e-02 4.9692682027741341e-03 -4.5841675964141118e-03 + 1.2906967061285989e+01 1.2784294465524448e+01 1.2989277437691916e+01 3.2259383532254583e-02 4.8758996531777293e-03 -4.1128361419111841e-03 run_forces: ! |2 - 1 3.3734691997181203e-02 6.5926666157357816e-02 -2.0212661794738487e-02 - 2 -4.0243038944484999e-02 -2.0489733787140557e-02 4.3944476008022572e-02 - 3 -5.2124466923619217e-02 1.9244290660437285e-01 -4.0102595899321400e-02 - 4 4.3912830867371563e-02 -5.0564625615345709e-03 -3.2091995790436166e-02 - 5 -1.8276949365810320e-02 8.6512717045277576e-02 2.8791766737910139e-02 - 6 2.6660132934969657e-02 3.4027933791671121e-02 -6.0675731973441971e-03 - 7 -3.1808400382727343e-02 6.6249693662560338e-02 5.5345909483010495e-03 - 8 -2.0612413489651919e-02 -3.7877790722024657e-02 -8.5691734712158591e-03 - 9 1.2263382774671270e-03 -5.9895799055484623e-02 4.0588659240649401e-03 - 10 -3.7440753216426176e-02 -4.6456691559416383e-02 -1.0636399332268090e-01 - 11 -3.2661856092849051e-02 -7.5500387920977463e-02 1.1885632033435473e-02 - 12 -2.3166162640220526e-02 -6.6740696046220585e-02 -9.2808128163209339e-03 - 13 1.7535325333773860e-03 -1.4604621599631754e-02 -2.7610891988407594e-02 - 14 2.8149735580433134e-02 -6.3563214206855748e-02 7.4492378499084966e-02 - 15 2.4305838534998442e-03 7.1135700954773600e-03 -3.0207324091680986e-02 - 16 1.1449426216077799e-01 -6.3461697505436884e-02 2.0756074304336219e-02 - 17 1.1714556130218040e-02 1.0446430266193403e-01 3.6365861543390894e-02 - 18 -9.2367659037495664e-02 3.6774544203677408e-02 -6.6049192627083544e-02 - 19 -9.7706710589851697e-02 -2.9443191787610248e-02 4.2123682373641815e-02 - 20 5.8042341223428712e-03 -1.2104389541143005e-03 1.4565283993158821e-02 - 21 9.7577971934171351e-02 3.6678603760412057e-02 -2.4126944368435588e-02 - 22 8.4457546203480730e-03 -5.9921078808321059e-02 2.0335050625926256e-02 - 23 4.7688299465539027e-02 1.1877198168582574e-01 -3.2379193036300082e-02 - 24 7.7970150423267132e-02 5.7667199610007810e-02 5.7146883072702444e-02 - 25 7.0271860854181273e-02 -4.2706597092193072e-02 -3.4975460737548668e-02 - 26 -1.5841314381102450e-02 -1.1690659586025803e-01 1.0077570722559201e-01 - 27 1.5231359666175337e-02 2.9284322474196281e-02 1.0711563735310445e-02 - 28 8.8436437677884325e-02 3.5038915629166797e-03 4.1361615934702271e-02 - 29 -1.6414684901000294e-02 4.4551861225322273e-02 -4.6093104191993100e-03 - 30 -5.5028163808135369e-02 -1.3942838232525647e-03 -7.8635287340677290e-02 - 31 -1.7126389022898446e-02 -1.0598042766439184e-01 5.0743125098716896e-02 - 32 -1.2468377030293323e-01 -7.2760485586144660e-02 -4.2310147156906106e-02 + 1 3.5401721309115237e-02 6.6151336873749966e-02 -1.9719724377827347e-02 + 2 -4.0186763809660464e-02 -2.0854993702571011e-02 4.3564156334967394e-02 + 3 -5.2820010582647819e-02 1.9402027303196295e-01 -3.9782002457720449e-02 + 4 4.3294629615879932e-02 -5.3566645090954174e-03 -3.2263283314663521e-02 + 5 -1.8378897090245969e-02 8.7246556653410343e-02 2.8053245131795038e-02 + 6 2.6232367484997965e-02 3.5060350748682835e-02 -5.2206558017400973e-03 + 7 -3.1527323048459593e-02 6.5984312542039444e-02 6.7389658719831658e-03 + 8 -1.9855910842240573e-02 -3.7622802584800094e-02 -8.4482312154984043e-03 + 9 5.4856672365414410e-04 -5.9571065857357122e-02 4.4768992945615847e-03 + 10 -3.8675871678911206e-02 -4.6879733954323363e-02 -1.0782500098987788e-01 + 11 -3.2817216375070735e-02 -7.5514260839380135e-02 1.1968644424281518e-02 + 12 -2.4475979845238492e-02 -6.7196817501989303e-02 -9.0388543456681111e-03 + 13 2.6155879085454393e-03 -1.4537088966496406e-02 -2.7380086488130857e-02 + 14 2.8022126159726869e-02 -6.5267741664761889e-02 7.5447861721112994e-02 + 15 1.9864184880557258e-03 7.2165814788740035e-03 -3.0735996532295987e-02 + 16 1.1665348252753197e-01 -6.4232317162071603e-02 2.1257641389521350e-02 + 17 1.0970114277397797e-02 1.0455135710732520e-01 3.5692908103572597e-02 + 18 -9.2033642815095240e-02 3.6070951951039168e-02 -6.5805442692928498e-02 + 19 -9.7758656960776430e-02 -2.8758989687168304e-02 4.2814225276081364e-02 + 20 6.6052526704885707e-03 -1.1412669164007950e-03 1.4620703883852976e-02 + 21 9.8556356324640437e-02 3.7647350349833450e-02 -2.4134796120472056e-02 + 22 7.9143649713514612e-03 -6.0296720982841029e-02 1.9530903648322953e-02 + 23 4.6716657905498074e-02 1.1858326999885892e-01 -3.3798456551843312e-02 + 24 7.7516105367544330e-02 5.7413902243213376e-02 5.6960262870515956e-02 + 25 6.9931796492555598e-02 -4.2434731189407528e-02 -3.5026903538419231e-02 + 26 -1.6191450675578506e-02 -1.1756583460234057e-01 1.0093058326973189e-01 + 27 1.4993409909210692e-02 2.8999867813830314e-02 1.1307382558895171e-02 + 28 8.8224082745384930e-02 2.9470751338946514e-03 4.1471260624656496e-02 + 29 -1.5741505346307305e-02 4.4269590456497976e-02 -5.3499638747653271e-03 + 30 -5.4772143709541747e-02 -8.1097185829389999e-04 -7.9266803882798428e-02 + 31 -1.6955755719736010e-02 -1.0553514857043328e-01 5.0965681063917891e-02 + 32 -1.2399191238206866e-01 -7.2585625833481202e-02 -4.2005123283120671e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml index 6977253a24..e2398914a2 100644 --- a/unittest/force-styles/tests/atomic-pair-beck.yaml +++ b/unittest/force-styles/tests/atomic-pair-beck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-13 prerequisites: ! | pair beck @@ -49,41 +49,41 @@ init_forces: ! |2 30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02 31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02 32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02 -run_vdwl: 1.66727313959022 +run_vdwl: 1.66842323237505 run_coul: 0 run_stress: ! |2- - 6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02 + 6.1945945010955059e+00 6.0608213175977346e+00 5.8870610876826692e+00 2.0713170028170666e-01 -2.1315978613950362e-02 -8.9579347008543392e-02 run_forces: ! |2 - 1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02 - 2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02 - 3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02 - 4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02 - 5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02 - 6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03 - 7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02 - 8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02 - 9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02 - 10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01 - 11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02 - 12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03 - 13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02 - 14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02 - 15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02 - 16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02 - 17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04 - 18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02 - 19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02 - 20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02 - 21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03 - 22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02 - 23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02 - 24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02 - 25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02 - 26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01 - 27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03 - 28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02 - 29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03 - 30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02 - 31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02 - 32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02 + 1 1.3136442819446297e-02 6.5498227396166772e-02 1.4145079083803582e-02 + 2 -2.2034256341501031e-02 -7.7576337504999759e-02 4.8909120526581029e-02 + 3 -3.8436899824314447e-02 1.8975362753060651e-01 -4.8726243312969583e-02 + 4 2.0978949923146778e-02 -9.8857596948180391e-03 -5.2578611127355887e-02 + 5 5.5986284762286023e-02 1.4251627170733119e-01 3.5581774735974521e-02 + 6 4.1609279496864444e-02 2.9580611045096697e-02 -7.0798904205760750e-03 + 7 -6.4247787133974374e-02 8.9462542313753363e-02 -1.0352978485464128e-02 + 8 -6.8720764193947903e-02 -6.0890053624964295e-02 4.4724105740396945e-02 + 9 1.4478842067913332e-02 -5.5303569204355849e-02 -2.8303411291253081e-02 + 10 -3.2442332658613321e-02 -1.4462919699482241e-01 -1.1490578105368766e-01 + 11 -4.0380055369720995e-02 -5.0488836940910345e-02 4.2886305247645820e-02 + 12 3.1042227864624215e-02 -8.8123764507346422e-02 -3.9836068884396428e-03 + 13 -1.8662269139604476e-02 2.4488419239999688e-02 -4.7017343437126720e-02 + 14 5.6758199931667197e-02 -1.8416861914698303e-02 7.0021194400955999e-02 + 15 -3.1890572551505292e-02 3.1680930947275934e-02 -2.8098680581825183e-02 + 16 1.0974868678912759e-01 -9.1700220406539495e-02 3.7353142364615385e-02 + 17 4.3949528608521672e-02 1.3055969016019356e-01 -1.5187494682300476e-03 + 18 -1.4779001114950291e-01 -3.5544673929873906e-02 -7.0803580120720383e-02 + 19 -1.5575778115409988e-01 -8.1593082966047878e-02 3.7401415485950447e-02 + 20 2.4191778828097237e-02 1.9797464419968807e-02 -3.4094272334447562e-02 + 21 1.6277653141489679e-01 5.0613511902067546e-02 4.3814155017482693e-03 + 22 3.0806866323392548e-03 -8.1893077433857112e-02 -1.1674668194295391e-02 + 23 4.7291190912019797e-02 1.2321965162274764e-01 -8.0293981714821758e-02 + 24 1.2796380708349342e-01 9.4709252988459863e-02 8.3837086418314360e-02 + 25 6.9978376175952553e-02 4.2426017561827088e-03 -4.6754324535236834e-02 + 26 -5.1719666902434014e-02 -1.5090737132817128e-01 1.2863915933326120e-01 + 27 4.6200161027657921e-02 -4.6572247814397581e-03 -3.2134778218044849e-04 + 28 1.1176499425351219e-02 5.7636543505236171e-02 7.3674923849034277e-02 + 29 4.8792715040429396e-02 1.0735909128078319e-01 -3.0905737063130702e-03 + 30 -4.2586902664599219e-02 -3.0035740191794790e-02 -8.4399528449889391e-02 + 31 -2.0779726081630163e-02 -1.1598584252757124e-01 7.4785159127376918e-02 + 32 -1.9369116363838693e-01 -6.3486823863658212e-02 -2.2342308910825545e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-born.yaml b/unittest/force-styles/tests/atomic-pair-born.yaml index 89c43d44e9..4769fc729c 100644 --- a/unittest/force-styles/tests/atomic-pair-born.yaml +++ b/unittest/force-styles/tests/atomic-pair-born.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Jul 30 03:30:06 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-13 prerequisites: ! | pair born @@ -49,41 +49,41 @@ init_forces: ! |2 30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01 31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01 32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00 -run_vdwl: 808.581991307929 +run_vdwl: 836.525645079158 run_coul: 0 run_stress: ! |2- - 2.1352577876164714e+03 2.1048336346087822e+03 2.0866093207888316e+03 1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00 + 2.1900813819406562e+03 2.1526856543612221e+03 2.1377858496227304e+03 3.1265932019331444e+01 -5.2753088928534844e+00 -1.2351730282986319e+01 run_forces: ! |2 - 1 4.3996728759831116e+00 1.3617808952853350e+01 3.9365269387608910e+00 - 2 -5.8870109187129227e+00 -1.6653786974892565e+01 1.0458442718468866e+01 - 3 -2.5384607642764081e+00 2.7976453386304165e+01 -7.9538384346985778e+00 - 4 2.6011652570379979e+00 3.4444982822291809e-01 -1.4078044299688214e+01 - 5 6.2739400167978490e+00 2.3321353952206238e+01 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13 -3.8645991200819987e+00 5.8084482454221043e+00 -1.1731205472792510e+01 + 14 1.2955990333388423e+01 -5.6679952716384214e+00 1.6211273423578991e+01 + 15 -7.5489305769447794e+00 7.5587533366304553e+00 -7.4693700053380105e+00 + 16 2.7030144402533857e+01 -2.2088082849829568e+01 8.9608911928336603e+00 + 17 9.6709219095905983e+00 3.1674400710139903e+01 1.7317262301062790e+00 + 18 -3.3064330598597465e+01 -5.7398087567170855e+00 -1.6704698294614381e+01 + 19 -3.4229151436449555e+01 -1.6290459456739452e+01 9.4640103300869338e+00 + 20 6.3444009547043976e+00 4.8548452372467823e+00 -7.0967526548233550e+00 + 21 3.7064108669504463e+01 1.0758788027720094e+01 4.2755449594794126e-01 + 22 4.3976646647373352e-01 -2.1774689122251147e+01 -1.5388504905174949e+00 + 23 9.0095255114761343e+00 2.7540303709309974e+01 -1.8805498015616191e+01 + 24 2.7505559672112742e+01 2.1121378340214431e+01 1.9000798880974383e+01 + 25 1.8164869529852325e+01 8.0286303069777165e-01 -1.1486181103319115e+01 + 26 -9.5982329526180870e+00 -3.3736457370921237e+01 2.9057109434205746e+01 + 27 1.0219681844559718e+01 1.1476386614683189e+00 8.7304533304023835e-01 + 28 5.6616279971128094e+00 1.2080546451715168e+01 1.6841588048699421e+01 + 29 8.0427689832695837e+00 2.3893230899614760e+01 -1.0232661755760464e+00 + 30 -1.1957061813322168e+01 -6.4025628148862097e+00 -1.9756908805016277e+01 + 31 -5.5613030897974003e+00 -2.8362852520634963e+01 1.7766507154200429e+01 + 32 -4.3488300421528173e+01 -1.4576571175869466e+01 -5.8275157042882082e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml index a9e12b3f3c..9ac3710674 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-14 prerequisites: ! | pair colloid @@ -53,36 +53,36 @@ init_forces: ! |2 25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04 26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02 27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02 -run_vdwl: 0.0367182211916192 +run_vdwl: 0.546631276624111 run_coul: 0 run_stress: ! |2- - 3.2545234036053254e+00 1.2817594721674045e+01 2.9383804763809485e+00 -6.5738604535059864e+00 2.3065705273606478e+00 1.5121755374667603e+00 + 5.6665057159424279e+00 1.4285058934754080e+01 5.9048859060593220e+00 -8.4818814420023418e+00 5.2881315002023017e+00 -1.1970976964673827e+00 run_forces: ! |2 - 1 4.1447236896055568e-02 8.4984633363665834e-03 -7.1565468520811443e-02 - 2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05 - 3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02 - 4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02 - 5 7.9841068285770012e-04 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14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01 + 15 1.5979084315924961e+00 -4.1789376696435214e+00 -1.1491971372792293e+00 + 16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05 + 17 1.8715075729367309e-03 2.1147818438203045e-04 4.1547470949003821e-03 + 18 -3.0456290625962976e-02 -1.9427008524387373e-02 1.3856334852879893e-02 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04 - 21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04 - 22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04 - 23 -5.5282158633416767e+00 3.3673691649465551e+00 -5.7944723588252627e+00 - 24 5.8210356160171874e-02 7.7028326238927733e-02 1.0457588922155152e-01 - 25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03 - 26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02 - 27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03 + 20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04 + 21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04 + 22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04 + 23 -1.0963098689741106e+01 8.0069723546503830e+00 -1.1637002224325435e+01 + 24 4.2791276882802251e-02 7.5413656281613797e-02 9.2510054641217462e-02 + 25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03 + 26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02 + 27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml index fa62126a71..7923d672eb 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-14 prerequisites: ! | pair colloid @@ -53,36 +53,36 @@ init_forces: ! |2 25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04 26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02 27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02 -run_vdwl: 0.0367182211916192 +run_vdwl: 0.546631276624111 run_coul: 0 run_stress: ! |2- - 3.2545234036053201e+00 1.2817594721674030e+01 2.9383804763809369e+00 -6.5738604535059864e+00 2.3065705273606469e+00 1.5121755374667567e+00 + 5.6665057159424261e+00 1.4285058934754046e+01 5.9048859060592864e+00 -8.4818814420023330e+00 5.2881315002022999e+00 -1.1970976964673721e+00 run_forces: ! |2 - 1 4.1447236896055561e-02 8.4984633363665869e-03 -7.1565468520811457e-02 - 2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05 - 3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02 - 4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02 - 5 7.9841068285770055e-04 6.5880880038332991e-05 1.3840659114887751e-04 - 6 5.4775302106929935e+00 -3.3435741912382895e+00 5.8021270645808736e+00 - 7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03 - 8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03 - 9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02 - 10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04 - 11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01 - 12 -1.6489596487183067e+00 4.4215309402003902e+00 1.2758457405639687e+00 - 13 -1.3347630087741644e-01 3.6628535027741022e-02 -5.6719354360201611e-02 - 14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01 - 15 1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00 - 16 1.0396685127639720e-03 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-1.0816074777358398e-01 + 12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00 + 13 -1.1886876552110689e-01 2.9541662205201678e-02 -4.8308607756838103e-02 + 14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01 + 15 1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00 + 16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05 + 17 1.8715075729367327e-03 2.1147818438203180e-04 4.1547470949003804e-03 + 18 -3.0456290625962980e-02 -1.9427008524387373e-02 1.3856334852879893e-02 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04 - 21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04 - 22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04 - 23 -5.5282158633416767e+00 3.3673691649465547e+00 -5.7944723588252627e+00 - 24 5.8210356160171492e-02 7.7028326238927844e-02 1.0457588922155134e-01 - 25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03 - 26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02 - 27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03 + 20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04 + 21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04 + 22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04 + 23 -1.0963098689741106e+01 8.0069723546503813e+00 -1.1637002224325434e+01 + 24 4.2791276882802765e-02 7.5413656281613686e-02 9.2510054641217671e-02 + 25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03 + 26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02 + 27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml index bc455ac6e0..38d51f3566 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-13 prerequisites: ! | pair colloid @@ -54,36 +54,36 @@ init_forces: ! |2 25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04 26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02 27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02 -run_vdwl: 0.0367182211916219 +run_vdwl: 0.546631276624125 run_coul: 0 run_stress: ! |2- - 3.2545234036053388e+00 1.2817594721674228e+01 2.9383804763809755e+00 -6.5738604535060468e+00 2.3065705273606301e+00 1.5121755374668360e+00 + 5.6665057159425141e+00 1.4285058934754488e+01 5.9048859060595005e+00 -8.4818814420024662e+00 5.2881315002023204e+00 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-3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml index 78341ac455..516395e3c2 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-14 prerequisites: ! | pair colloid @@ -53,36 +53,36 @@ init_forces: ! |2 25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04 26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02 27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02 -run_vdwl: 0.0367182211916192 +run_vdwl: 0.546631276624111 run_coul: 0 run_stress: ! |2- - 3.2545234036053201e+00 1.2817594721674030e+01 2.9383804763809369e+00 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9.2510054641217671e-02 + 25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03 + 26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02 + 27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml index 4af6734f07..b52ad6fe37 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 5e-13 prerequisites: ! | pair colloid @@ -54,36 +54,36 @@ init_forces: ! |2 25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04 26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02 27 -4.3346315050731436e-02 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+ 22 -7.0187004021510387e-04 1.0724877221923791e-04 -8.7584649012749393e-04 + 23 -1.0963098689741154e+01 8.0069723546503138e+00 -1.1637002224325569e+01 + 24 4.2791276882800683e-02 7.5413656281613561e-02 9.2510054641216644e-02 + 25 -1.6396876440827649e-01 1.5180752630597804e-02 -5.8364823335845511e-03 + 26 1.2677571346204791e-01 9.1980780160173560e-03 2.1458873742780590e-02 + 27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index 3ddaf0be85..455f932258 100644 --- a/unittest/force-styles/tests/atomic-pair-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:21 202 epsilon: 6e-12 prerequisites: ! | pair eam @@ -51,41 +51,41 @@ init_forces: ! |2 30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00 31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00 32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00 -run_vdwl: -373.391968845895 +run_vdwl: -368.628082866892 run_coul: 0 run_stress: ! |- - -3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02 1.8213412417225918e+01 7.6724894655356990e-01 1.2094096020347751e+01 + -3.9249694064943384e+02 -4.6446111054680068e+02 -4.1341521022304943e+02 1.9383267246544207e+01 1.1036774867522274e+00 1.2092041596769240e+01 run_forces: ! |2 - 1 3.6065103849699045e+00 3.3850045614132207e+00 -3.2099404138932623e+00 - 2 1.5272319527262948e+00 5.1159618338837785e+00 1.4386822600145812e+00 - 3 8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01 - 4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00 - 5 -2.7577319227244645e+00 7.7337372091604548e+00 -1.6161053768723057e+00 - 6 2.9829137219776214e-01 4.9518159754561530e+00 -6.3319133869644395e-01 - 7 -8.7309179105045454e-01 3.7242971801707845e+00 3.1667500872406640e+00 - 8 7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00 - 9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00 - 10 -1.6985487726686137e+00 3.3586465595355084e+00 -3.9313302972887927e+00 - 11 3.0645290480838572e-01 -1.1180223984570464e+01 6.5832137421123793e+00 - 12 -4.4891921700259259e+00 -4.1479969157236125e+00 4.6314455848788976e+00 - 13 4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01 - 14 -2.5849914165064791e+00 7.5606403552492631e+00 2.3174690493052812e+00 - 15 1.1796272962344825e-01 5.7288100295841273e+00 -9.7607016326974527e+00 - 16 5.7880766878599035e+00 -2.4198072924487954e+00 3.0510124864169175e+00 - 17 2.6948634470284509e+00 4.9491285704784609e+00 2.8470505948517495e+00 - 18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00 - 19 1.3993184597150856e+00 -1.1797240539240288e+01 4.4955145029417165e-01 - 20 -3.6118153030813107e+00 -4.8252169436387415e+00 5.1301467326004531e+00 - 21 -1.3245618504865346e+00 1.0413638773882186e+01 2.6136063969881778e+00 - 22 -3.6531531607884909e-01 -1.2221686471408978e+01 3.4297492050278428e-01 - 23 2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00 - 24 5.8317944566992397e+00 -3.8285931693700967e+00 7.1438153964941540e+00 - 25 8.3117675961795374e+00 7.0110643410720712e+00 -3.1321086296778664e+00 - 26 -2.9593072762046271e+00 -7.3717349777414354e-01 5.3317823136164080e+00 - 27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00 - 28 4.7313345552455530e+00 6.4894520960747961e+00 4.4358188230991802e+00 - 29 -6.6981970679986054e+00 1.1511660045027632e+01 -2.4612864290500908e-01 - 30 -2.9580050013088357e+00 1.2189750141569929e+01 -3.2455167441500277e+00 - 31 -4.5434783129378431e+00 1.9394948274115187e+00 9.6218495408601559e+00 - 32 4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00 + 1 3.8648745061436549e+00 3.2153530119060876e+00 -3.2776964378827809e+00 + 2 1.5395023772635832e+00 5.3728946493746328e+00 1.5705551331765530e+00 + 3 9.6439342910815462e-01 -1.3140554128998806e+01 -9.0381655603046884e-01 + 4 -2.5080764903528223e+00 -5.2101455423737706e+00 -5.8901759169886310e+00 + 5 -2.8518529990906187e+00 7.6654911378431052e+00 -1.6110386516436834e+00 + 6 2.0654307225844221e-01 5.1877283294983574e+00 -5.9100817552674811e-01 + 7 -9.7192789771442745e-01 3.5326749404690498e+00 3.2261023355359058e+00 + 8 7.5059354130908207e-01 -5.2942992341744253e+00 -6.2390200883690241e+00 + 9 -5.8494569092278610e+00 -3.7473000064784929e+00 -3.9401401772571027e+00 + 10 -1.7979370846789302e+00 3.6981920584497829e+00 -3.8889476404944059e+00 + 11 3.5475565180840984e-01 -1.1327326310762574e+01 6.7138132245101128e+00 + 12 -4.4666682057995537e+00 -4.1277593874530858e+00 4.6909478963337934e+00 + 13 4.4719553517377983e+00 -3.8318369944181176e+00 -2.6779766300763541e-01 + 14 -2.7302858919010604e+00 7.7804651786773276e+00 2.4955341765160828e+00 + 15 1.8476110630581924e-01 5.9064091583222345e+00 -9.9139839508001106e+00 + 16 5.8469269793993535e+00 -2.2621009546197075e+00 2.9856827293028521e+00 + 17 2.7553353171571593e+00 4.9217297032412874e+00 2.9074238621941570e+00 + 18 -1.4802668189179600e+00 -1.7372348119855912e+00 -1.6045171198770904e+00 + 19 1.4800740855771553e+00 -1.2239437648932398e+01 4.9816445821272770e-01 + 20 -3.6607569568202685e+00 -4.8715080450687225e+00 5.2576467666477402e+00 + 21 -1.3492965780402633e+00 1.0609379062991749e+01 2.7008869206124682e+00 + 22 -3.5208582233992636e-01 -1.2268782932135997e+01 3.7986349777635808e-01 + 23 2.1310751326456043e+00 -9.7857014532091580e-01 -5.0655619672118393e+00 + 24 6.0402733942654301e+00 -3.8590587466065021e+00 7.2720380032016676e+00 + 25 8.4434130422863714e+00 7.0614902021934034e+00 -3.1805207683877694e+00 + 26 -3.0882278058556731e+00 -7.7065083250351485e-01 5.3318961108181098e+00 + 27 -2.9654598223018827e+00 -8.6646399517253716e+00 -6.7850422987819936e+00 + 28 4.9355194061872822e+00 6.6281159364074878e+00 4.6428802157733715e+00 + 29 -6.7594523076675728e+00 1.1850266906155818e+01 -3.1882316602533856e-01 + 30 -3.1568872205983745e+00 1.2411929968707108e+01 -3.3715546239305563e+00 + 31 -4.7548821693326886e+00 2.0782081646827288e+00 9.7950447665291271e+00 + 32 4.7735245871865910e+00 -3.5891227353621598e+00 -3.6188348949258478e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml index 3391ce07b8..a2d39bdd7c 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam/alloy @@ -49,41 +49,41 @@ init_forces: ! |2 30 -7.7628811007199061e-01 -1.1864112261858684e+00 -1.7057845890523824e+00 31 -5.5170344013648301e-02 -2.3455335239818620e+00 1.3686542848487442e+00 32 -4.4069686170352860e+00 -9.2275646480965812e-01 -2.8237489589371051e-01 -run_vdwl: -119.01346314091 +run_vdwl: -118.721845820838 run_coul: 0 run_stress: ! |2- - 5.0163665030040001e+01 4.7680228852249961e+01 4.6077773225979605e+01 3.3830790498090906e+00 -1.1731598776842909e+00 -2.6694718068658267e+00 + 5.1008838955726937e+01 4.8584006717520772e+01 4.7099721534677649e+01 3.5410070434379857e+00 -1.0820463688123025e+00 -2.7574764800554417e+00 run_forces: ! |2 - 1 1.6656370951687224e-01 1.2668180632727586e+00 4.6512485297556683e-01 - 2 -4.6355934712710534e-01 -1.8865492277456797e+00 8.8559398025617497e-01 - 3 -9.4063094819583548e-01 3.9885554759284059e+00 -1.0651876560035394e+00 - 4 3.1809989421285695e-01 -1.5735553215512343e-03 -1.0739457289106022e+00 - 5 1.3107085701461587e+00 2.7000436252294420e+00 9.6663082860580274e-01 - 6 9.4560513816795355e-01 4.8856711744784481e-01 -1.4777906111423750e-01 - 7 -1.2462601122119747e+00 1.8233940025762738e+00 -3.9005272587655360e-01 - 8 -1.5724236097150643e+00 -1.0326685877501389e+00 1.2613834765742475e+00 - 9 6.6499600201055986e-01 -1.2048800840156759e+00 -6.0041236575467516e-01 - 10 -4.2918690454462260e-01 -3.2102647210747581e+00 -2.2423530055534227e+00 - 11 -8.9306521974511965e-01 -7.3609588764692946e-01 7.7858707603166932e-01 - 12 8.6395200517054016e-01 -1.5981432915146632e+00 -2.1679477568839745e-01 - 13 -6.4494400058042478e-01 6.2756955493634248e-01 -1.0012212508165597e+00 - 14 1.4121457183669881e+00 -3.8145518370890946e-01 1.4374334735700072e+00 - 15 -8.0012105256118471e-01 3.3826645187577792e-01 -4.4188948688375512e-01 - 16 1.9512996642081428e+00 -1.8484269993310276e+00 7.6647387636667308e-01 - 17 9.6847667918444036e-01 2.8004906783494139e+00 -3.0748007851388115e-01 - 18 -2.8449746205170134e+00 -6.1824996554122424e-01 -1.3472806126411994e+00 - 19 -3.2477430400820975e+00 -1.3687972228229346e+00 8.3236229178971677e-01 - 20 5.9315059333536402e-01 6.0128565847431148e-01 -9.1217508958587568e-01 - 21 3.5879727016607603e+00 5.5038586867508599e-01 9.8753442724867704e-02 - 22 1.5511768770985568e-01 -1.4315503989159941e+00 -3.5655100825750630e-01 - 23 8.5405829958739810e-01 2.5896581671113488e+00 -1.5824438465222816e+00 - 24 2.1822151145920117e+00 1.9809861442953116e+00 1.5846435537420727e+00 - 25 1.1642513964511370e+00 7.8654670449493508e-02 -9.5490964373690435e-01 - 26 -8.8370436766026839e-01 -3.0720569678955640e+00 2.5586883908525340e+00 - 27 1.0905263045646054e+00 -9.2089563796464990e-02 9.5183608542272730e-02 - 28 -2.2483303095995844e-01 1.1477992712823375e+00 1.4903422943362210e+00 - 29 1.0962449966023380e+00 1.8651010391452665e+00 -2.5090548124359832e-02 - 30 -7.5204116181154745e-01 -1.1523526863157827e+00 -1.6322014962960107e+00 - 31 -9.0957260597904349e-02 -2.2978996297940468e+00 1.3386614339051799e+00 - 32 -4.2909397991778597e+00 -9.1452181585807046e-01 -2.6209419999324374e-01 + 1 2.2192658266602311e-01 1.2875270717533405e+00 4.7868793143818650e-01 + 2 -4.6202241252919102e-01 -1.9111539745262807e+00 9.0087149806221845e-01 + 3 -9.9739093402473189e-01 4.2233685362072730e+00 -1.0727636906172522e+00 + 4 3.2501320003273498e-01 -2.3155498364564486e-02 -1.0815511271656340e+00 + 5 1.3537414481437227e+00 2.7984236239921430e+00 9.5292168906981378e-01 + 6 9.4791088684668612e-01 4.8222508883366189e-01 -1.5076112557910848e-01 + 7 -1.2744330329859861e+00 1.8312828604449318e+00 -3.7376160068293307e-01 + 8 -1.5669798546973497e+00 -1.0512178414830131e+00 1.2898756648841769e+00 + 9 6.5261543966956259e-01 -1.1760207067444297e+00 -5.7912358305492573e-01 + 10 -5.3281740358239493e-01 -3.3260478846662753e+00 -2.3676046954618970e+00 + 11 -9.1281874389827766e-01 -7.2223712608354740e-01 7.9972707230674500e-01 + 12 8.4656613151610360e-01 -1.6519677424198445e+00 -2.3251797243559619e-01 + 13 -6.2957763504845210e-01 6.7296465889236812e-01 -1.0458357260181776e+00 + 14 1.4251189605838193e+00 -4.9728101200725983e-01 1.5254743318238351e+00 + 15 -8.1242855179559792e-01 3.5430972054101240e-01 -4.6017894732493059e-01 + 16 2.1015126244981928e+00 -1.9108151804063827e+00 7.9183862922076376e-01 + 17 9.8563480725719543e-01 2.8778103984484851e+00 -3.1035471800725700e-01 + 18 -2.9476328637907891e+00 -6.4505338942118984e-01 -1.3892310952794205e+00 + 19 -3.3804834962128480e+00 -1.4401929962999240e+00 8.8110508676473287e-01 + 20 5.9658819954869635e-01 5.8562697586314616e-01 -9.3301722230442219e-01 + 21 3.6994932537123466e+00 6.1650230331283096e-01 5.8971362009639372e-02 + 22 1.3844685029913997e-01 -1.4732999490314462e+00 -3.5844298830982746e-01 + 23 8.6137551032010662e-01 2.6792173029184680e+00 -1.6497668769607996e+00 + 24 2.2889671664217670e+00 2.0463367980607261e+00 1.6421856852680501e+00 + 25 1.1926018888018013e+00 6.6942192347533458e-02 -9.7581217297774292e-01 + 26 -9.5040327407173952e-01 -3.2454149716402760e+00 2.6649139048917272e+00 + 27 1.1113561171604389e+00 -8.7057638492284095e-02 1.2120466161552276e-01 + 28 -2.0701612494222044e-01 1.1598447258383562e+00 1.5296377847108658e+00 + 29 1.1677638663315946e+00 1.9370791128310514e+00 -3.7309040310851985e-02 + 30 -7.7600866508395150e-01 -1.1857738452823672e+00 -1.7044214878692550e+00 + 31 -5.8060137522569472e-02 -2.3464015355285261e+00 1.3683818828203740e+00 + 32 -4.4085598036238327e+00 -9.2637007788771664e-01 -2.8334311452661692e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml index c14e6f7e7f..4684951547 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/alloy @@ -50,41 +50,41 @@ init_forces: ! |2 30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01 31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01 32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00 -run_vdwl: 13786.8231164129 +run_vdwl: -2737.72416936454 run_coul: 0 run_stress: ! |2- - 1.5453045758769322e+04 1.4324564159674677e+04 2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03 2.6371860977250767e+03 + 1.1764787620345819e+03 1.1205547781193936e+03 1.0863293163772205e+03 8.1706260194005594e+01 -2.4940094344791824e+01 -6.3614824113069091e+01 run_forces: ! |2 - 1 -4.1235070358044668e+03 -1.6712537087260520e+02 1.0285277274671405e+02 - 2 -1.7134569288200307e+03 5.6109874495911788e+02 1.5833880163322276e+03 - 3 7.0660491674313198e+02 1.9980947258588313e+02 3.5478310177110654e+02 - 4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02 - 5 3.9405888405680421e+03 -3.4696561240376536e+03 -1.8565396295835046e+03 - 6 4.1907332132233353e+02 4.0962894944175650e+02 1.0986647025780062e+03 - 7 -9.6645970600745250e+02 -3.5911787935573318e+02 -2.2384719111998045e+01 - 8 1.0265438581270096e+03 2.0808489842263421e+03 2.0164534268300017e+02 - 9 1.1337966507234950e+02 -5.0396233184210274e+02 3.8179698908837901e+02 - 10 1.2342073717320214e+02 9.5758334207235251e+01 6.8799216904596193e+01 - 11 -1.5320242612327121e+02 7.0895437874334348e+01 2.8604566716136297e+00 - 12 8.6000100331177293e+02 -1.3442535831934202e+02 -6.4193775682228181e+02 - 13 -2.4471242994052943e+02 -5.4264102607261248e+02 5.7696771921238803e+02 - 14 -3.9018569969951250e+02 3.0656573620303152e+03 1.5177932576921341e+02 - 15 -4.7634536416265757e+02 -1.2625516023855369e+03 -1.7806430239510260e+03 - 16 -2.8401490184979712e+03 1.5282109260061964e+03 -2.2214870113522188e+03 - 17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02 - 18 3.0311750850899085e+02 3.4429089555337634e+02 -7.3709708806569211e+02 - 19 1.2045122218993008e+03 -9.7593750646130115e+02 5.4415371253339413e+02 - 20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01 - 21 2.0598989260725048e+01 2.2356469079280600e+01 -7.9554177550794435e+01 - 22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01 - 23 1.1532179753142128e+02 7.6103559438211857e+02 -5.6029347839975253e+02 - 24 -1.3770034997569403e+03 -2.7507426940749690e+02 3.3464942960699618e+03 - 25 5.1243904877932528e+02 -2.7117746030266056e+02 3.9984232018061857e+02 - 26 1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03 - 27 -9.3684148116058168e+02 4.9006556088962077e+02 4.5089073710681362e+02 - 28 2.6547988549156607e+03 5.0325157403920798e+02 5.1846329264498172e+03 - 29 1.3361686744155759e+03 2.5910193783558044e-01 1.0501345350932138e+03 - 30 4.1083282961451374e+02 6.3716214702024570e+02 -3.1059177937091081e+03 - 31 2.2436377537176998e+02 -5.0079917535823370e+02 6.8158392999295666e+02 - 32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02 + 1 5.1163560414356368e+00 2.9694514911764713e+01 1.1036923724327968e+01 + 2 -1.0656293921893143e+01 -4.4077421001912619e+01 2.0777446216903417e+01 + 3 -2.3018869404295653e+01 9.7437752282413427e+01 -2.4749986099525096e+01 + 4 7.4997116028785911e+00 -5.3822960731896075e-01 -2.4941180239136909e+01 + 5 3.1228045485774874e+01 6.4550168040554269e+01 2.1975271933409303e+01 + 6 2.1862630554034030e+01 1.1116447411034340e+01 -3.4826674275829639e+00 + 7 -2.9399549538119221e+01 4.2239580210433544e+01 -8.6210159090324563e+00 + 8 -3.6140150423510562e+01 -2.4249253807594148e+01 2.9754501676463814e+01 + 9 1.5051101065384739e+01 -2.7118595631460462e+01 -1.3356081305308548e+01 + 10 -1.2301595828966398e+01 -7.6723267028163534e+01 -5.4616751251739139e+01 + 11 -2.1053519025903988e+01 -1.6655560219629507e+01 1.8444105138289942e+01 + 12 1.9524280624568892e+01 -3.8108732767591192e+01 -5.3643070687403203e+00 + 13 -1.4517306552848233e+01 1.5524339212691846e+01 -2.4124614349629418e+01 + 14 3.2869810918988343e+01 -1.1479700629105066e+01 3.5196071942383170e+01 + 15 -1.8736516364405116e+01 8.1752295716530909e+00 -1.0611792110769416e+01 + 16 4.8484704018011023e+01 -4.4075612303436024e+01 1.8262164502672402e+01 + 17 2.2736910766936550e+01 6.6381054543028227e+01 -7.1536985428936317e+00 + 18 -6.7997051750314455e+01 -1.4876614368436783e+01 -3.2047784456421340e+01 + 19 -7.7986251495199525e+01 -3.3230621033526660e+01 2.0326051958056802e+01 + 20 1.3757182474823544e+01 1.3503788606458833e+01 -2.1516965847781236e+01 + 21 8.5340963288906082e+01 1.4224649989147103e+01 1.3533645495561113e+00 + 22 3.1918813078584041e+00 -3.3981741003314589e+01 -8.2633704276541522e+00 + 23 1.9877430254014339e+01 6.1810423273894180e+01 -3.8049012439606280e+01 + 24 5.2812297164903235e+01 4.7203457045661935e+01 3.7884742288132436e+01 + 25 2.7510773686545477e+01 1.5412717577193131e+00 -2.2507949490608922e+01 + 26 -2.1926819334710338e+01 -7.4876348493828488e+01 6.1480258633235259e+01 + 27 2.5634970628871173e+01 -2.0037347996759354e+00 2.7955384049417535e+00 + 28 -4.7682426026975904e+00 2.6752103367898396e+01 3.5282720194883531e+01 + 29 2.6940168781514210e+01 4.4686979293815888e+01 -8.6087548761187205e-01 + 30 -1.7901284649638569e+01 -2.7349739804895563e+01 -3.9321507127612932e+01 + 31 -1.3377293698834705e+00 -5.4122684379020313e+01 3.1562239151932097e+01 + 32 -1.0169803840306297e+02 -2.1373902639259313e+01 -6.5418407335334035e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml index be44e323f2..c1d189e1d8 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd @@ -50,41 +50,41 @@ init_forces: ! |2 30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01 31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00 32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01 -run_vdwl: -77.65496555698 +run_vdwl: -77.4214727154924 run_coul: 0 run_stress: ! |2- - 2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01 + 2.9493005554949598e+01 2.9172864836203829e+01 2.2312049668403862e+01 7.8487811034540371e+00 -9.4002654430986221e-01 8.4333891294706553e-01 run_forces: ! |2 - 1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01 - 2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01 - 3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01 - 4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01 - 5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01 - 6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01 - 7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01 - 8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01 - 9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01 - 10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01 - 11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02 - 12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01 - 13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01 - 14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00 - 15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00 - 16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01 - 17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01 - 18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00 - 19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01 - 20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01 - 21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00 - 22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02 - 23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01 - 24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00 - 25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01 - 26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01 - 27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02 - 28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01 - 29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01 - 30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01 - 31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00 - 32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01 + 1 3.7480735346154664e-01 -1.8643720194102729e-02 -2.3069598493510354e-01 + 2 -9.3063213508892476e-02 -2.0943525263831045e-01 5.1418332142915046e-01 + 3 -9.4174637538704542e-01 1.1067903956345688e+00 -6.0583856060193098e-01 + 4 4.2518836600597681e-01 -9.7225735217006137e-01 -9.7096803434435552e-01 + 5 -7.4473824294582336e-01 5.6412777829498040e-01 5.0761588777114730e-01 + 6 -5.6207213872800210e-01 6.4697180722698033e-01 -5.0413554727898069e-01 + 7 -1.1020698643418605e+00 1.2952330657009610e+00 -5.4879818176128237e-01 + 8 -2.5146754077012379e-01 -1.5314223283789183e+00 -5.6180884487275307e-01 + 9 -4.2065026415648299e-01 -3.0012653666354494e-01 -9.5398795450643878e-02 + 10 -2.7926186237834588e-01 -1.1038019019167825e-01 -7.1505472329715114e-01 + 11 -7.8414686105650222e-01 -6.3084581051386290e-01 6.2722171718795280e-02 + 12 1.6042803500198315e+00 -9.5194576608419590e-01 -5.8160109224202705e-01 + 13 5.1925885949851280e-01 6.7785482820868648e-01 -4.2199669927323469e-01 + 14 4.9632983592170749e-01 -4.1009971270040230e-01 1.3869678137500503e+00 + 15 -7.6956669350889784e-01 1.5445811342149824e+00 -1.1151791103577440e+00 + 16 2.3747530411383115e+00 -1.1516721831955303e+00 -8.5704463787631124e-01 + 17 4.6563659191327150e-01 1.9859819319218000e-01 9.4706624039981713e-01 + 18 -3.9269243711753541e+00 -1.5587662665761899e+00 -1.9177849326264931e+00 + 19 -2.4644648543759655e+00 -3.1409373246448427e+00 3.7058401077037761e-01 + 20 5.4232644123583562e-01 -4.8103762797043198e-01 3.1771610541229584e-01 + 21 1.5529077159259050e+00 1.8152703450049612e+00 1.1502984261761080e+00 + 22 -2.8226102272893133e-01 -2.0644971613909169e+00 8.6917712249102400e-02 + 23 1.2431189511123264e+00 1.8632749105674307e+00 -3.5386487610514034e-01 + 24 4.6088730019813458e+00 2.0903958045539706e+00 2.3394009342678275e+00 + 25 2.5705812790338722e+00 1.5005389379107170e+00 -1.3066543303878558e-01 + 26 -1.5154308638545686e+00 -1.6741386775347213e+00 1.0389133412368403e+00 + 27 1.9849560670453528e-01 3.7153404234395843e-01 7.7439462825639876e-02 + 28 -3.6543031917768992e-01 2.5751811596051138e-01 1.2617229327865076e-01 + 29 1.4842316157731708e+00 3.4938912113011065e+00 -3.6602806750883499e-01 + 30 -4.8361802726671183e-01 6.8017187848086791e-01 -7.2852708973001534e-01 + 31 -8.5705889766178311e-01 -1.3646134086814514e+00 2.4555907661446867e+00 + 32 -2.6168175967031684e+00 -1.5359331290677014e+00 -6.7619787612970073e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml index 8ac65dbf7a..6dd89be146 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd/old @@ -50,41 +50,41 @@ init_forces: ! |2 30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01 31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00 32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01 -run_vdwl: -77.5908146669562 +run_vdwl: -77.3586232494724 run_coul: 0 run_stress: ! |2- - 2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01 + 2.9392159617306476e+01 2.9067390891336895e+01 2.2108618910688079e+01 7.8809332873995865e+00 -9.4254846573098539e-01 8.0805977962507369e-01 run_forces: ! |2 - 1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01 - 2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01 - 3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01 - 4 4.0729758180114273e-01 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-6.9376708110580343e-01 - 31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00 - 32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01 + 1 3.7348311164252801e-01 -1.4033433919998620e-02 -2.3386852217572451e-01 + 2 -9.6247240745287857e-02 -2.0626094475237694e-01 5.1330682725402832e-01 + 3 -9.0668915609970957e-01 1.0605950959305914e+00 -5.8412873519573139e-01 + 4 4.2440030668674272e-01 -9.7152149236359708e-01 -9.7203276023952911e-01 + 5 -7.4578452592475319e-01 5.6698832989519810e-01 5.0364229948636619e-01 + 6 -5.5680726913527290e-01 6.4360843999878714e-01 -5.0377105499986208e-01 + 7 -1.1004504399427040e+00 1.2920541310582350e+00 -5.4522047736985335e-01 + 8 -2.4672898361960902e-01 -1.5349217321816389e+00 -5.5289483232744185e-01 + 9 -4.1840591312181830e-01 -2.9704030763913042e-01 -9.5126359430470667e-02 + 10 -2.7519038647454508e-01 -9.8503204588900023e-02 -6.8990373455511533e-01 + 11 -7.8641160332266336e-01 -6.3346572870871598e-01 5.2905243155403965e-02 + 12 1.6077198962653116e+00 -9.4850015739123383e-01 -5.8505034770569087e-01 + 13 5.1452191230083666e-01 6.8307121314152219e-01 -4.2797039997991737e-01 + 14 4.9988366613996021e-01 -4.3379020859390205e-01 1.3707645110610869e+00 + 15 -7.7437585424851463e-01 1.5341621955688391e+00 -1.1032344451330065e+00 + 16 2.3436600694609440e+00 -1.1310169989460754e+00 -8.5454400102328054e-01 + 17 4.6405876806232244e-01 1.9631748376715549e-01 9.4654225167483574e-01 + 18 -3.9227826129022816e+00 -1.5589524492466571e+00 -1.9147996797215652e+00 + 19 -2.4639076382108960e+00 -3.1405055406605653e+00 3.6978113694169001e-01 + 20 5.3680618084786547e-01 -4.8020114527314689e-01 3.2061960959035052e-01 + 21 1.5334781879131403e+00 1.8075942933826259e+00 1.1362896811848890e+00 + 22 -2.8446349643183494e-01 -2.0625982414769140e+00 8.6617423257035864e-02 + 23 1.2425466308608755e+00 1.8640612377600028e+00 -3.5454468256892469e-01 + 24 4.6095191299871425e+00 2.0910370520912451e+00 2.3361701267661661e+00 + 25 2.5746012625531431e+00 1.5054836785640557e+00 -1.2800581093603744e-01 + 26 -1.5223104973930786e+00 -1.6390812220867064e+00 1.0171495764705401e+00 + 27 1.6678015738184618e-01 4.0053606104379830e-01 7.5317898695952762e-02 + 28 -3.3457606148676128e-01 2.2428550821961282e-01 1.1598496491497567e-01 + 29 1.4961049242501856e+00 3.4768707544037496e+00 -3.6381109815491136e-01 + 30 -4.8077950891165194e-01 6.7938904298741087e-01 -7.2807334814722402e-01 + 31 -8.5412100611225217e-01 -1.3537897416138192e+00 2.4664269976020421e+00 + 32 -2.6175320102692088e+00 -1.5218719683694502e+00 -6.7453825839107562e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml index 65f71e9138..bf5269b8cb 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd @@ -51,41 +51,41 @@ init_forces: ! |2 30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01 31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01 32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01 -run_vdwl: 50833.2095623296 +run_vdwl: -1785.32443012494 run_coul: 0 run_stress: ! |2- - 1.1422757276809535e+06 6.4698538309370563e+05 4.1051148563743685e+05 9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05 + 6.8033307307183838e+02 6.7295080184729852e+02 5.1465049023351878e+02 1.8108364252022736e+02 -2.1656087785470721e+01 1.9438707865457804e+01 run_forces: ! |2 - 1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02 - 2 -7.6357102464059423e+01 1.1233035238477735e+03 -6.8826275473684734e+02 - 3 -3.9919676312365674e+05 -2.9469092131577787e+05 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- 17 1.0955176820986504e+06 -7.3097457868151064e+05 3.0732902700087085e+05 - 18 9.6833281561496960e+01 2.3040573196963862e+02 -5.8045206738908939e+02 - 19 1.7252084357421229e+03 -1.1971214382248465e+03 9.6479329686047492e+01 - 20 1.3147736477952492e+04 4.5528169367928685e+03 1.4550409304372291e+04 - 21 -6.4190745440347182e+03 -5.4746193210828221e+02 9.9912667127815548e+03 - 22 5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05 - 23 9.7820842419642599e+02 -3.4289927091667382e+03 1.0679111325906649e+03 - 24 -9.4115440774054550e+03 1.4868082917729362e+04 9.5344712883688589e+03 - 25 -6.2964336519821582e+05 1.0487031227925373e+06 -4.2163928496549878e+05 - 26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03 - 27 -2.0206241875051242e+03 8.9736344917421536e+02 2.7371544379914650e+02 - 28 1.2720985720833842e+02 1.6004798320652955e+02 1.3546485540637434e+03 - 29 -1.1522875720670545e+04 2.1859177429597163e+04 6.6026924351739308e+03 - 30 -8.8479117293965324e+00 3.9144652621120195e+00 -2.5741472917180985e+00 - 31 1.6062724190796649e+02 -3.5009702848199694e+01 1.5780906691469243e+01 - 32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03 + 1 8.6426612188042267e+00 -4.2968301463703457e-01 -5.3199186588320311e+00 + 2 -2.1467811497373863e+00 -4.8270038148443453e+00 1.1859520060861293e+01 + 3 -2.1716065799298011e+01 2.5527833997156343e+01 -1.3974546651012330e+01 + 4 9.8093031543274520e+00 -2.2427811949220480e+01 -2.2395409615316531e+01 + 5 -1.7177730277386701e+01 1.3012053735978336e+01 1.1709927434466163e+01 + 6 -1.2964380870217468e+01 1.4921355739606131e+01 -1.1631291728928117e+01 + 7 -2.5426169715050303e+01 2.9877684865108133e+01 -1.2657792057357108e+01 + 8 -5.8004178326958673e+00 -3.5320315935875676e+01 -1.2961129217809127e+01 + 9 -9.7001978919774103e+00 -6.9206100816628631e+00 -2.1989686831596766e+00 + 10 -6.4426870970421612e+00 -2.5455557423026414e+00 -1.6494349718824544e+01 + 11 -1.8085718545391252e+01 -1.4548964940670663e+01 1.4475333756164674e+00 + 12 3.7005784706479012e+01 -2.1964295566058219e+01 -1.3414655175940847e+01 + 13 1.1975427422552627e+01 1.5631029586746266e+01 -9.7306415677117393e+00 + 14 1.1445242526928594e+01 -9.4593889597527170e+00 3.1982303564901798e+01 + 15 -1.7753961544659674e+01 3.5630164934394323e+01 -2.5723510132857481e+01 + 16 5.4775368058105755e+01 -2.6561435081659944e+01 -1.9769702322012346e+01 + 17 1.0738493944332602e+01 4.5817981361271150e+00 2.1843652023568254e+01 + 18 -9.0614436392010290e+01 -3.5967561219443716e+01 -4.4255898030991133e+01 + 19 -5.6869494739254222e+01 -7.2475529736181386e+01 8.5468473313466848e+00 + 20 1.2507311554872821e+01 -1.1094362879068422e+01 7.3288657391176493e+00 + 21 3.5823671538621468e+01 4.1878649277746923e+01 2.6530450330697072e+01 + 22 -6.5198245556583236e+00 -4.7621968107610357e+01 2.0118481319047308e+00 + 23 2.8682406311851242e+01 4.2980463065222622e+01 -8.1614048713182470e+00 + 24 1.0636048284757098e+02 4.8240449975585648e+01 5.3976159533253629e+01 + 25 5.9300509546032004e+01 3.4609951856445953e+01 -3.0144470814625772e+00 + 26 -3.4964514832186644e+01 -3.8627782680337909e+01 2.3971762126672754e+01 + 27 4.5783157240688315e+00 8.5718442911961006e+00 1.7876837406773340e+00 + 28 -8.4260647171512666e+00 5.9387032928012662e+00 2.9085991174327255e+00 + 29 3.4257714254483403e+01 8.0614532317621709e+01 -8.4411535953769139e+00 + 30 -1.1159009676254385e+01 1.5693385865352878e+01 -1.6810437188972131e+01 + 31 -1.9777374262928600e+01 -3.1480195407933159e+01 5.6647953637063331e+01 + 32 -6.0357862910131068e+01 -3.5437435819830199e+01 -1.5597849849696992e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml index 0868902845..f978b7d444 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam/fs @@ -49,41 +49,41 @@ init_forces: ! |2 30 -1.0374660230195671e+00 -1.1402475422746554e+00 -1.7211546087860548e+00 31 -1.0712777798403222e-01 -2.4507774686205819e+00 1.0846841028356100e+00 32 -4.7946208495149687e+00 -2.9144866547588686e+00 -1.3852412930860005e+00 -run_vdwl: -109.421760327124 +run_vdwl: -108.277148649431 run_coul: 0 run_stress: ! |2- - 9.7321790151683032e+01 8.9726181847598752e+01 8.5108697468923864e+01 5.4985923819753797e+00 -2.2363627964466568e+00 4.7695776857019978e-01 + 9.9846864346759972e+01 9.1717939805174794e+01 8.7564501381757196e+01 5.9037090269161174e+00 -2.1310430207577928e+00 3.4797921426392381e-01 run_forces: ! |2 - 1 1.2679194886054646e+00 2.6787268858296414e+00 9.7023827299581675e-03 - 2 -5.5815898277144038e-01 -2.3090914306107573e+00 7.7129085256173746e-01 - 3 -9.0701490664425277e-01 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2.4727270592891419e+00 2.1913204994493483e+00 1.7177018340794246e+00 + 25 1.4960812556525822e+00 4.6175724908732491e-01 -9.8118175765415427e-01 + 26 -2.0772200044772369e+00 -4.6522349333382076e+00 4.8160935768516975e+00 + 27 4.9566614405043885e-01 -1.0495602573442182e+00 -7.1131628831198590e-01 + 28 -3.5217104579348057e-01 8.9427626626089340e-01 1.3716365962495725e+00 + 29 1.1451243738963464e+00 2.2120108290119522e+00 -1.7722503796478367e-01 + 30 -1.0364532175666108e+00 -1.1392089954246218e+00 -1.7196347450675755e+00 + 31 -1.0939966656230753e-01 -2.4511423539380761e+00 1.0840435685265570e+00 + 32 -4.7958192808634355e+00 -2.9157409225019530e+00 -1.3848720774055419e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml index 35c9842ffd..eae925a38d 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/fs @@ -50,41 +50,41 @@ init_forces: ! |2 30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01 31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01 32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01 -run_vdwl: 40769.6664263018 +run_vdwl: -2496.65480914656 run_coul: 0 run_stress: ! |2- - 4.7822449917559134e+04 3.8552602066321786e+04 1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04 2.4588761490847905e+03 + 2.3031173686359612e+03 2.1155351475115854e+03 2.0198681219493476e+03 1.3623771207922428e+02 -4.9117004849463832e+01 7.9864065254956884e+00 run_forces: ! |2 - 1 -1.9097605102340876e+04 2.7546194107359679e+03 8.3909985474393779e+03 - 2 -3.5418672604851145e+03 1.1917117809026861e+03 2.9638609715427833e+03 - 3 1.4645939207616050e+03 1.8470227268076071e+03 9.0546066503789025e+03 - 4 1.5171875398835630e+02 2.3348543217680691e+00 8.5754083947283647e+01 - 5 1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04 - 6 2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03 - 7 -8.8128660207679713e+03 1.1138472916663044e+04 -2.0399367408221206e+04 - 8 3.5529460324478478e+03 5.5566000158231727e+03 -1.8769853546434602e+04 - 9 4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02 - 10 1.6535310540000421e+02 1.3432168572002630e+02 1.1963005448873372e+02 - 11 -1.5594213178911821e+02 1.2778619884218517e+02 1.4189480288863157e+01 - 12 7.3411513010215776e+02 1.4480425185203373e+02 -4.6079278035525209e+02 - 13 -6.0663163395445554e+02 -4.8726527419798191e+02 7.3735693469165005e+02 - 14 -4.5176376406929248e+03 6.1391055620710958e+03 -4.1085739464471732e+02 - 15 1.1925775244418553e+03 1.1292242217643995e+03 -1.5125109545593780e+03 - 16 -7.2703161457282818e+01 8.3339390002660116e+02 1.9248938430088270e+02 - 17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02 - 18 4.1035400691422149e+02 6.4564583234883332e+02 -1.4428957831119492e+03 - 19 1.9940148697028285e+03 -1.7448505231999184e+03 1.0608439981184874e+03 - 20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01 - 21 3.8616135702957799e+01 1.0718282306569954e+01 -1.3278179744237363e+02 - 22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01 - 23 9.0747440529575016e+01 8.5311078702804366e+02 -6.4721686266288384e+02 - 24 -7.7063686156537779e+03 -9.4345142528368035e+02 1.9053020187898852e+04 - 25 1.1857089833982548e+03 -1.5931029976787677e+03 6.4196001788861088e+02 - 26 1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04 - 27 -1.5957637891150082e+03 3.9143843166375348e+02 1.1708001522772015e+03 - 28 8.2009942698864488e+03 -4.3380266610719063e+03 3.2623123387196545e+04 - 29 3.1967940813545983e+03 2.8352472875148283e+03 1.8573222150564936e+04 - 30 5.4696070166385871e+03 4.6916524743136716e+02 -2.5807628896134262e+04 - 31 5.3597116724412365e+02 -5.7446986383631292e+02 7.3443567691357464e+02 - 32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02 + 1 3.2571820842868540e+01 6.4564472909827458e+01 -2.1805579963844424e+00 + 2 -1.2850620596514712e+01 -5.4529147804065360e+01 1.8195427793023548e+01 + 3 -2.4899975102996386e+01 1.0502420071554535e+02 -2.3393921432737876e+01 + 4 5.4197475045289050e+00 -1.9041878273798041e+00 -3.0718286109266266e+01 + 5 2.2858783485996106e+01 1.3814304249999100e+02 2.7815643186768863e+01 + 6 3.3020705341923559e+01 4.7346477722622730e+01 3.5811723521401995e-01 + 7 -5.3186173256699178e+01 7.9184104921676592e+01 3.2120872879859879e+00 + 8 -3.3819329845408610e+01 -3.1906204250613413e+01 3.1219098218781959e+01 + 9 -1.6086714153034208e+01 -5.6176815823080503e+01 -3.9828269524078436e+01 + 10 -2.3273240092055929e+01 -8.6214111375032672e+01 -9.7225360308965037e+01 + 11 -3.7816675788116811e+01 -8.9231662911312540e+01 5.7578476935799621e+01 + 12 3.0856986318812885e+00 -8.0975333083054522e+01 1.3207170299853335e+01 + 13 1.3702508573345376e+00 1.6225687847545554e+01 -3.2556257720122098e+01 + 14 3.4161705243252797e+01 -9.7969884741449818e+00 3.5082043056771475e+01 + 15 -2.5275717394638498e+01 1.4428352491679195e+01 -4.5628717421968359e+00 + 16 1.1327897511754696e+02 -8.2122546962557806e+01 3.6764980531755675e+01 + 17 3.9679974943078840e+01 1.0338584932956742e+02 2.0061477235656774e+01 + 18 -7.0177537808807003e+01 -1.9363155430964056e+01 -3.1116913560967106e+01 + 19 -8.0098564293756880e+01 -3.6218855580268176e+01 1.7009221616051786e+01 + 20 1.9076369898542829e+01 1.8057163700786500e+01 -2.5658161986033857e+01 + 21 1.0678283938612479e+02 8.4022934877580440e+01 2.5248530407182631e+01 + 22 -6.0868751844758631e+00 -4.5850531809441222e+01 -7.6282845791248119e+00 + 23 3.6040978056239744e+01 7.2820968679513342e+01 -8.3539510493759352e+01 + 24 5.7056803223005502e+01 5.0533733448004192e+01 3.9630743790206864e+01 + 25 3.4515575576493816e+01 1.0657358165653907e+01 -2.2635372128143057e+01 + 26 -4.7973060166543547e+01 -1.0742327881604575e+02 1.1117370266838988e+02 + 27 1.1452773088205037e+01 -2.4180697169794875e+01 -1.6407214808730604e+01 + 28 -8.1077036388585810e+00 2.0620415596267065e+01 3.1640150014059049e+01 + 29 2.6413243946213541e+01 5.1042610869194839e+01 -4.0866120602412455e+00 + 30 -2.3924926108542316e+01 -2.6288718680413279e+01 -3.9678812806142645e+01 + 31 -2.5196925544356281e+00 -5.6542809722040715e+01 2.5009669024617558e+01 + 32 -1.1068943915835271e+02 -6.7332328055245668e+01 -3.1990132045225433e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_real.yaml index 225b7c8d3f..a9df9364a0 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair eam @@ -51,41 +51,41 @@ init_forces: ! |2 30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01 31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02 32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01 -run_vdwl: 36279.0101522507 +run_vdwl: -8499.63392113313 run_coul: 0 -run_stress: ! |2- - 6.8617284985816106e+04 5.8840338251294685e+04 4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04 1.4286081929041897e+04 +run_stress: ! |- + -9.0505794012029874e+03 -1.0710658449701059e+04 -9.5327589626093231e+03 4.4723194233718323e+02 2.5525028652344783e+01 2.7889354001643403e+02 run_forces: ! |2 - 1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03 - 2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03 - 3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03 - 4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02 - 5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04 - 6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03 - 7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03 - 8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03 - 9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03 - 10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02 - 11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02 - 12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02 - 13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03 - 14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02 - 15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03 - 16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02 - 17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03 - 18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03 - 19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00 - 20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02 - 21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01 - 22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02 - 23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03 - 24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02 - 25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03 - 26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04 - 27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02 - 28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04 - 29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03 - 30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03 - 31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02 - 32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01 + 1 8.9181493585528116e+01 7.4117765098455848e+01 -7.5600659996080566e+01 + 2 3.5504007708258285e+01 1.2395985493188439e+02 3.6243818449130380e+01 + 3 2.2253459706761106e+01 -3.0317376449423625e+02 -2.0882708187945472e+01 + 4 -5.7837267461257376e+01 -1.2016560222021364e+02 -1.3585360042999787e+02 + 5 -6.5790980281186037e+01 1.7674880032412040e+02 -3.7139959463496005e+01 + 6 4.7442314036159647e+00 1.1969071216631691e+02 -1.3612255539195237e+01 + 7 -2.2439921981442854e+01 8.1424499125082036e+01 7.4405667127915095e+01 + 8 1.7302172336293147e+01 -1.2210695328947413e+02 -1.4391658640168856e+02 + 9 -1.3493564056733933e+02 -8.6449795959426410e+01 -9.0870671611458121e+01 + 10 -4.1472909083960104e+01 8.5363874611644903e+01 -8.9664340998876526e+01 + 11 8.1970691805861975e+00 -2.6124787268827475e+02 1.5484618662330888e+02 + 12 -1.0299712371160859e+02 -9.5182904370617919e+01 1.0818729012565038e+02 + 13 1.0316223479666986e+02 -8.8402126601426176e+01 -6.1616519032366988e+00 + 14 -6.2992364020111701e+01 1.7947646260581158e+02 5.7590134363666778e+01 + 15 4.2789673620527653e+00 1.3625119475329782e+02 -2.2865741173238334e+02 + 16 1.3484241992375871e+02 -5.2133721761864336e+01 6.8832151659618120e+01 + 17 6.3552670260663930e+01 1.1349251249511239e+02 6.7062763432674402e+01 + 18 -3.4160192448448946e+01 -4.0058193525461121e+01 -3.7035088818831817e+01 + 19 3.4151012336087774e+01 -2.8234873032154206e+02 1.1502139136993751e+01 + 20 -8.4429795069155304e+01 -1.1234690713845150e+02 1.2127204891217914e+02 + 21 -3.1116054664800796e+01 2.4470255852116972e+02 6.2302333283627725e+01 + 22 -8.1125389338242684e+00 -2.8294233716657050e+02 8.7686967195184895e+00 + 23 4.9145179958297966e+01 -2.2599978277214525e+01 -1.1685674410494640e+02 + 24 1.3933797756566020e+02 -8.8998440962988582e+01 1.6773113853318230e+02 + 25 1.9473997782227215e+02 1.6285198139119129e+02 -7.3357308528016176e+01 + 26 -7.1244747524647366e+01 -1.7775723762156744e+01 1.2295332984918392e+02 + 27 -6.8405861813729643e+01 -1.9983927193638254e+02 -1.5649352966281651e+02 + 28 1.1386449403331237e+02 1.5288111033473280e+02 1.0711344911207628e+02 + 29 -1.5589095737875238e+02 2.7334995635119134e+02 -7.3713509299717632e+00 + 30 -7.2844115618518089e+01 2.8628454877870684e+02 -7.7785434951246415e+01 + 31 -1.0970292619122833e+02 4.7953049036282430e+01 2.2592160548062182e+02 + 32 1.1011602877019264e+02 -8.2776556048699192e+01 -8.3473449549160065e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml index c46742a30c..5c17154abf 100644 --- a/unittest/force-styles/tests/atomic-pair-edip.yaml +++ b/unittest/force-styles/tests/atomic-pair-edip.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 16:11:57 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 2e-14 prerequisites: ! | pair edip diff --git a/unittest/force-styles/tests/atomic-pair-eim.yaml b/unittest/force-styles/tests/atomic-pair-eim.yaml index 2518ea0a86..8e9b4ee2c0 100644 --- a/unittest/force-styles/tests/atomic-pair-eim.yaml +++ b/unittest/force-styles/tests/atomic-pair-eim.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 1e-11 prerequisites: ! | pair eim @@ -50,41 +50,41 @@ init_forces: ! |2 30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00 31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01 32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00 -run_vdwl: 122.202735196696 +run_vdwl: 156.543907523153 run_coul: 0 run_stress: ! |2- - 3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01 + 3.9785327522503184e+02 3.9895469050745766e+02 4.2324893277634811e+02 1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01 run_forces: ! |2 - 1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00 - 2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01 - 3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00 - 4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00 - 5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00 - 6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00 - 7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00 - 8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00 - 9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00 - 10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00 - 11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00 - 12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00 - 13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00 - 14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01 - 15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00 - 16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00 - 17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00 - 18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00 - 19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00 - 20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00 - 21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00 - 22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00 - 23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00 - 24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00 - 25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00 - 26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00 - 27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00 - 28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00 - 29 -1.3627559888275171e+00 7.3299392964025669e+00 -9.1918490541258902e-01 - 30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00 - 31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01 - 32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00 + 1 7.9770908685557238e+00 3.1263300438461248e+00 3.4298306629489352e+00 + 2 -4.5981402288021949e+00 -1.8240547079225344e-01 1.2821780779427138e+01 + 3 -1.1058455694457628e+01 1.6920750764628039e+01 -4.2883307666893185e+00 + 4 9.3228785785100676e+00 -1.2765736619920528e+01 -7.6378488510350104e+00 + 5 -8.7717517521930546e+00 6.8708334356754959e+00 5.7661388984023052e+00 + 6 -1.9723436585046707e+00 -1.4676891696652483e+00 8.3745768534950926e+00 + 7 -2.1751047816181259e+00 1.0686284055133276e+01 -8.9602611062623279e+00 + 8 -2.8721942770681776e+00 -1.6737458721292807e+01 -8.1480386494636541e+00 + 9 3.4184829314194909e+00 -2.2433510744562818e-01 -9.0079910760629911e+00 + 10 -4.8319622283505490e+00 -1.3639853492797738e+00 -1.3124330569508336e+01 + 11 -1.0950198962021313e+01 -5.0788871686341110e+00 -2.5864664170496283e+00 + 12 1.1233713336459465e+01 1.3977065246458587e+00 -6.2565049222114544e+00 + 13 1.5760002345996491e+00 1.9116697062578412e+00 -1.1867001788972432e+01 + 14 3.3641133388952702e+00 -9.1937759675270669e+00 1.7004771700949902e+01 + 15 -2.5835324436682519e+00 5.3321170248389276e+00 -1.0184854760698338e+01 + 16 9.6997621371687952e+00 -1.5440938818861500e+00 -6.6462697652263643e+00 + 17 1.0437058529383513e+01 8.1236011923281044e+00 3.9816473111608621e+00 + 18 -1.8747496811817019e+01 -6.6495428181472249e+00 -1.0168991828169643e+01 + 19 -8.3413033313900335e+00 -1.7152615979901213e+01 1.1265270137056755e+00 + 20 1.1666811935973637e+01 -6.7788726903708127e+00 5.1630846848771714e+00 + 21 3.7911697402069993e+00 1.2850488581455391e+01 7.5762468691380898e+00 + 22 1.5172187070013729e-01 -1.8346236349383886e+01 -3.4433235413200353e-01 + 23 2.9367551963087539e+00 1.4785185581872371e+01 -3.6116402045049671e+00 + 24 1.1663753077645714e+01 -2.4858818813513412e+00 8.7898945146238265e+00 + 25 2.0488011827749862e+01 7.3088221098894399e+00 3.2550190497327707e+00 + 26 -8.1421255051338672e+00 -4.8467061313644493e+00 7.4804751347983389e+00 + 27 -8.4032933275332400e-01 2.6988984837613192e+00 4.1292255325764335e+00 + 28 -8.6995438299892029e+00 4.9802675385607555e+00 2.1609082232123948e+00 + 29 -9.3495796316717272e-01 9.8347960818160072e+00 -1.1817559166977358e-01 + 30 -4.2719921028107649e-01 1.8858294901816268e+00 -3.0511634200808597e+00 + 31 3.1690334422304449e+00 -2.8911767107427706e+00 1.3510558335525166e+01 + 32 -1.4949717034591869e+01 -1.0041805971853250e+00 1.4315165071629787e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-gauss.yaml b/unittest/force-styles/tests/atomic-pair-gauss.yaml index b6f477b5d5..a6db06e019 100644 --- a/unittest/force-styles/tests/atomic-pair-gauss.yaml +++ b/unittest/force-styles/tests/atomic-pair-gauss.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Wed Aug 26 15:18:04 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:22 202 epsilon: 5e-12 prerequisites: ! | pair gauss @@ -16,75 +16,75 @@ natoms: 32 init_vdwl: -0.563282655796335 init_coul: 0 init_stress: ! |- - -7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096139881e-03 8.9168242763715066e-05 -4.5069108788045121e-03 + -7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096140666e-03 8.9168242763744339e-05 -4.5069108788046326e-03 init_forces: ! |2 - 1 -3.6975091363322197e-03 -8.9166609180134377e-03 3.8707370816502317e-03 - 2 6.7664258073144642e-04 3.0285805489280921e-03 5.8246816035877568e-05 - 3 7.5183749069060923e-04 -5.9597015320580152e-03 2.9037917992728402e-04 - 4 -1.0475839410519602e-03 -1.4148792698487741e-03 -1.2416950669482958e-03 - 5 3.4659191685813421e-03 -1.0592557038465261e-02 1.7167649635640306e-03 - 6 -2.0475405635241796e-03 -8.6989207608955711e-03 1.3418888653935538e-03 - 7 -1.2552853754846285e-03 -8.3218226106267883e-03 -6.0990521648894716e-03 - 8 1.0360368053013332e-03 -8.3883339491666240e-04 -2.6138068672443950e-03 - 9 4.1082937587654349e-03 1.0388903548678087e-02 2.8242797697012609e-03 - 10 3.0365914074665344e-03 -2.2252705767044950e-03 5.4269465575813216e-03 + 1 -3.6975091363322214e-03 -8.9166609180134412e-03 3.8707370816502321e-03 + 2 6.7664258073144663e-04 3.0285805489280917e-03 5.8246816035878157e-05 + 3 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-1.2317433244469309e-02 -1.9376462742739437e-03 - 22 1.9679936406251231e-05 -2.8622553443930811e-03 1.0199898126447986e-04 - 23 -3.3388836800437929e-03 -5.6041781071079263e-03 6.6830063101126500e-03 - 24 1.0042783549230922e-03 -1.6856423379370820e-03 1.5876572173932921e-03 - 25 2.0987440879636924e-03 1.8116243065802462e-03 -4.7113266062051416e-04 - 26 2.2100060749557972e-03 3.7067639415198292e-03 -6.6249167381585480e-03 - 27 2.8988173789132590e-03 1.1447286743003436e-02 7.5453222446118743e-03 - 28 1.7361574622116339e-03 1.3810057381998862e-03 8.1905302076125364e-04 - 29 -2.5747642276920109e-03 2.6563759975225766e-03 3.6250176235475764e-05 - 30 -3.9857037525045701e-04 4.3697148126638332e-03 -3.1548156670274658e-04 - 31 -1.4904089957431151e-03 1.3032869676305749e-03 2.4501187901800996e-03 - 32 -2.6727950464621665e-03 6.2350133692663928e-03 6.0374728662057706e-03 -run_vdwl: -0.563233052239839 + 21 -3.4554749816301331e-04 -1.2317433244469309e-02 -1.9376462742739442e-03 + 22 1.9679936406251191e-05 -2.8622553443930811e-03 1.0199898126447986e-04 + 23 -3.3388836800437929e-03 -5.6041781071079272e-03 6.6830063101126500e-03 + 24 1.0042783549230922e-03 -1.6856423379370813e-03 1.5876572173932919e-03 + 25 2.0987440879636924e-03 1.8116243065802462e-03 -4.7113266062051427e-04 + 26 2.2100060749557972e-03 3.7067639415198296e-03 -6.6249167381585497e-03 + 27 2.8988173789132590e-03 1.1447286743003438e-02 7.5453222446118743e-03 + 28 1.7361574622116339e-03 1.3810057381998871e-03 8.1905302076125213e-04 + 29 -2.5747642276920109e-03 2.6563759975225761e-03 3.6250176235476184e-05 + 30 -3.9857037525045750e-04 4.3697148126638340e-03 -3.1548156670274744e-04 + 31 -1.4904089957431146e-03 1.3032869676305745e-03 2.4501187901800996e-03 + 32 -2.6727950464621696e-03 6.2350133692663928e-03 6.0374728662057706e-03 +run_vdwl: -0.563277392601751 run_coul: 0 run_stress: ! |- - -7.1157360661143920e-01 -6.1889049047247346e-01 -7.1192632204343109e-01 -1.3392830636186702e-03 7.5725029369861019e-05 -4.5413100211652135e-03 + -7.1148627853396940e-01 -6.1894423210414351e-01 -7.1191515574790543e-01 -1.3731992304281122e-03 8.7962523442472685e-05 -4.5100872635451894e-03 run_forces: ! |2 - 1 -3.6686124252972409e-03 -8.9350327372598876e-03 3.8810577661021793e-03 - 2 6.7979404886000334e-04 3.0233576690327163e-03 4.7456791294909121e-05 - 3 7.5633049559225857e-04 -5.9439939708244814e-03 2.9942817501032060e-04 - 4 -1.0566057629555279e-03 -1.4272832374600697e-03 -1.2465554120747022e-03 - 5 3.4542187442194961e-03 -1.0591862783855046e-02 1.7040547134995880e-03 - 6 -2.0529624833974776e-03 -8.6908158450241454e-03 1.3521175576812769e-03 - 7 -1.2378100828156998e-03 -8.3153295469970030e-03 -6.0641028446522015e-03 - 8 1.0356610384790247e-03 -8.3942251602866288e-04 -2.6205223928138476e-03 - 9 4.0956197516761146e-03 1.0415492737390893e-02 2.8270546765106733e-03 - 10 3.0232168440311631e-03 -2.2273991989069713e-03 5.4249070307556147e-03 - 11 1.2869492019802285e-03 1.5467748882104244e-02 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1.5855571063953778e-03 - 25 2.0924859292390380e-03 1.8078584507053310e-03 -4.7094963693244002e-04 - 26 2.2052959022549438e-03 3.7218591686479260e-03 -6.6379106152103752e-03 - 27 2.8965306485482399e-03 1.1432059569111147e-02 7.5653239310787893e-03 - 28 1.7376198455564126e-03 1.3763854610550673e-03 8.1538919655569893e-04 - 29 -2.5676548177329273e-03 2.6497909603554223e-03 1.8339177274955466e-05 - 30 -3.9743098824430285e-04 4.3793350248157127e-03 -3.2444856851193303e-04 - 31 -1.4865980596656129e-03 1.3046725700242229e-03 2.4510790237550098e-03 - 32 -2.6548859521130881e-03 6.2328825506664104e-03 6.0354067965438648e-03 + 1 -3.6946151887502585e-03 -8.9184773862379385e-03 3.8717556851949114e-03 + 2 6.7696030416209210e-04 3.0280551406598982e-03 5.7169012144883129e-05 + 3 7.5228077904151676e-04 -5.9581197493242134e-03 2.9128250222307353e-04 + 4 -1.0484874761186288e-03 -1.4161173075930044e-03 -1.2421785613362514e-03 + 5 3.4647493525140982e-03 -1.0592460345477860e-02 1.7154840312026264e-03 + 6 -2.0480515233024812e-03 -8.6980426248079203e-03 1.3429526417282395e-03 + 7 -1.2535351595215297e-03 -8.3211584244285135e-03 -6.0955385544210440e-03 + 8 1.0359953401636941e-03 -8.3889152951949024e-04 -2.6144769411486335e-03 + 9 4.1070142100750997e-03 1.0391529941599897e-02 2.8245498675518385e-03 + 10 3.0352480463850945e-03 -2.2254808930207040e-03 5.4267290170592133e-03 + 11 1.2990288905117466e-03 1.5458041509200276e-02 -7.3432852252725521e-03 + 12 5.1283777335971717e-03 5.6143315544539473e-03 -6.1232201573757153e-03 + 13 -4.1169449960159537e-03 9.4874404140513346e-03 1.7056010894097935e-03 + 14 -1.3992950307445348e-03 2.3928902460205880e-03 6.9546920079011231e-05 + 15 5.8044921205682991e-04 1.3669457345750632e-03 -2.9673242325533099e-03 + 16 -5.5123812178895417e-03 3.9249717895225291e-03 -5.7834971642953615e-03 + 17 -1.0542848617734947e-03 -1.0326415457917133e-02 -2.9356601579074051e-03 + 18 6.7252619744020384e-04 -1.3366039627639762e-04 9.7916760068144737e-05 + 19 1.7418953605814495e-03 -3.0432961467650086e-03 -2.9163786232830823e-04 + 20 -1.5158667392487380e-03 -1.6319859967430799e-03 2.0885715950876801e-03 + 21 -3.4338445125575191e-04 -1.2317683896328270e-02 -1.9370785218559288e-03 + 22 1.9410998292166067e-05 -2.8634916121819303e-03 1.0138365175570916e-04 + 23 -3.3397816554642410e-03 -5.6035132808260092e-03 6.6792787585094604e-03 + 24 1.0036806245278015e-03 -1.6858215562945572e-03 1.5874467384904131e-03 + 25 2.0981212296029002e-03 1.8112473972760829e-03 -4.7111492666408348e-04 + 26 2.2095387793713110e-03 3.7082733004562252e-03 -6.6261958695378832e-03 + 27 2.8985817934594517e-03 1.1445735288490789e-02 7.5473070941163012e-03 + 28 1.7363057776344274e-03 1.3805433349460053e-03 8.1868488804201934e-04 + 29 -2.5740541153588055e-03 2.6557123013273873e-03 3.4455863603077852e-05 + 30 -3.9845494707871804e-04 4.3706730911735351e-03 -3.1637494366614687e-04 + 31 -1.4900272871341423e-03 1.3034231532838684e-03 2.4502179338835176e-03 + 32 -2.6709999797602173e-03 6.2348024067045947e-03 6.0372490682127312e-03 ... diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index 43e2495cf3..6647cc39a5 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 5e-12 prerequisites: ! | pair eam/fs @@ -50,41 +50,41 @@ init_forces: ! |2 30 -8.7442364632334701e-01 -8.5922993943854902e+00 -3.1671240722317777e+00 31 3.1880080741982892e+00 -5.0021160844369490e+00 -2.7083467494366831e-01 32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00 -run_vdwl: -2.66375379444636 +run_vdwl: 0.669352105052575 run_coul: 0 run_stress: ! |2- - 2.5240789931255762e+02 2.5310341558939220e+02 2.3543185866992556e+02 3.5794743941279328e+00 -6.5594623433970316e+00 -1.2031941810791363e+01 + 2.6541041873586806e+02 2.6644256162479292e+02 2.4793398704069506e+02 5.9903981717659827e+00 -6.6045526000630410e+00 -1.4160943794248436e+01 run_forces: ! |2 - 1 -7.3526208784876937e-02 4.6276320068176959e+00 1.3126264406665118e+00 - 2 -1.5191460382260331e+00 -7.2498061177696114e+00 1.1823934281570776e+00 - 3 -3.2833567945495470e+00 1.5927553463956462e+01 -2.9194944379847763e+00 - 4 1.7820481436204219e+00 1.1974444662187944e+00 -2.4893842934590110e-01 - 5 4.7368209750868262e+00 9.9036364584686591e+00 2.1027355832605523e+00 - 6 2.8161555194400765e+00 1.7961276852999983e+00 -5.7078753323633125e-01 - 7 -4.5078427357513151e+00 6.2991186370729713e+00 -8.0377899842111500e-01 - 8 -4.4353940063558506e+00 -9.7188642407974235e-01 6.3230048169341826e+00 - 9 1.3321375236984641e+00 -3.7787257273939892e+00 -2.0434694926966208e+00 - 10 -1.9181848101178929e+00 -1.0676184991243765e+01 -7.1179944803771953e+00 - 11 -2.4308670067274405e+00 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-4.4655093498639048e-01 -1.8624361695397951e+00 + 19 -8.3503076626910211e+00 1.7177572838375239e+00 2.1371975036587791e+00 + 20 3.2994877451206053e+00 2.8422235827548015e+00 -4.1214533278838914e+00 + 21 1.2884079592431274e+01 4.5277454441858049e+00 3.0590642298598097e-01 + 22 -2.5266820634339783e-04 5.3949765100032665e-01 -5.7239112239455903e-01 + 23 4.8100036911725974e+00 1.0567464692159545e+01 -6.0273184289658532e+00 + 24 1.5435347290494312e+00 4.2873737178397624e+00 9.4586764343865048e-01 + 25 -5.1959668388628810e-01 -1.0509635356541467e+00 -7.8052654566208612e-01 + 26 -4.8684235685964916e+00 -1.2754410056317294e+01 1.0544415924463886e+01 + 27 3.8503266913828842e+00 -9.8505147145647087e-01 -2.3610017163980102e-01 + 28 -4.5436204320865139e+00 2.3030036679871912e-02 2.3270999675191941e+00 + 29 4.1658618146103032e+00 2.0013729964932260e-02 -2.7898015670172888e-01 + 30 -8.7108483787568580e-01 -8.5865605268375749e+00 -3.1592086269263318e+00 + 31 3.1759987103168621e+00 -4.9958059621308744e+00 -2.7028793394462020e-01 + 32 -1.5977122119581539e+01 -5.5840809651778560e+00 -1.5495278100925964e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml index 8abcdc5cc1..2098f90e13 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 5e-12 prerequisites: ! | pair eam/fs @@ -50,41 +50,41 @@ init_forces: ! |2 30 -2.0584055270338175e+00 -5.2207163606526530e+00 -4.6304543222177532e+00 31 1.2014109675977875e+00 -6.5554529419137078e+00 2.1453874832093329e+00 32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00 -run_vdwl: 11.4858562707976 +run_vdwl: 15.6055369596825 run_coul: 0 run_stress: ! |2- - 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-4.6170415615663405e+00 + 31 1.1883020202007899e+00 -6.5458743547469167e+00 2.1436563939713538e+00 + 32 -1.5972276568780419e+01 -5.5851427894120409e+00 -1.5479872651281312e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml index 4d3c0bc544..87d7994740 100644 --- a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml +++ b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:03:08 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 5e-13 prerequisites: ! | pair kim @@ -53,41 +53,41 @@ init_forces: ! |2 30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02 31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02 32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02 -run_vdwl: 8142.86347823301 +run_vdwl: 9544.77225671978 run_coul: 0 run_stress: ! |2- - 3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02 + 4.2681476563591095e+04 4.1812793670721279e+04 3.9208204473290876e+04 2.5418452318429695e+03 -1.1545209608755380e+02 -1.1259694382235248e+03 run_forces: ! |2 - 1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02 - 2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02 - 3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02 - 4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02 - 5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02 - 6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01 - 7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01 - 8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02 - 9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02 - 10 1.4530863161708237e+02 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3.7541449768966930e+02 -4.8604534485921107e+02 - 24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02 - 25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02 - 26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02 - 27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01 - 28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02 - 29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01 - 30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02 - 31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02 - 32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01 + 1 3.7588562383278673e-01 5.5033624900811310e+02 1.3757480542836151e+02 + 2 -1.4260078405859608e+02 -5.7915683530143963e+02 3.5917194854621164e+02 + 3 -3.6202916814614576e+02 1.6691284792404499e+03 -4.4107621286123560e+02 + 4 1.4022222046056294e+02 -8.2480607484978606e+01 -3.5994248835552867e+02 + 5 6.4625891579526331e+02 1.2892459613739691e+03 1.9788858691726796e+02 + 6 3.3508367385107238e+02 1.8043256370646299e+02 -8.9568169341558175e+01 + 7 -5.8109386253887226e+02 7.7112262754974961e+02 -9.6949872382622303e+01 + 8 -5.5804831822585800e+02 -4.5631660658338217e+02 4.3037971913922007e+02 + 9 1.4088891990829663e+02 -3.9803215182572677e+02 -2.2626114395133104e+02 + 10 -3.8511963506304210e+02 -1.4164277808227780e+03 -9.4744048566906008e+02 + 11 -2.9088454212496379e+02 -3.6921144778600819e+02 3.3277577643490855e+02 + 12 3.3833253908496710e+02 -7.6889525190665017e+02 -4.8111655019585697e+01 + 13 -1.6932258479134043e+02 1.6943027018755748e+02 -3.6697011445085963e+02 + 14 4.6899348486522035e+02 -1.4553381520641443e+02 6.1215251846400008e+02 + 15 -2.4236192961921364e+02 2.4325395222849625e+02 -2.0624783120248259e+02 + 16 8.9413123494669355e+02 -7.4999901046345406e+02 3.1166497197485421e+02 + 17 3.7941297467792060e+02 1.0852886594325935e+03 -7.3393476125030915e+01 + 18 -1.3705625293409923e+03 -4.0919203729189530e+02 -6.1451567343704528e+02 + 19 -1.4558839067656993e+03 -8.3359345533120495e+02 2.9587160203058738e+02 + 20 1.7522692875288274e+02 1.4576446283459254e+02 -2.7885539601278447e+02 + 21 1.4183060839370312e+03 4.9871615972784684e+02 3.1831329285360649e+01 + 22 4.0905347626156860e+01 -5.9301531814597399e+02 -1.1490661869148970e+02 + 23 5.2200779255919781e+02 1.1603423280101097e+03 -6.6705056605806942e+02 + 24 1.2501860737077111e+03 8.9819241281734560e+02 7.3921633155912718e+02 + 25 5.4052464374878912e+02 -6.1252810216968889e+00 -3.8029531542737573e+02 + 26 -5.3254539256578278e+02 -1.4042399624664633e+03 1.1606879497016591e+03 + 27 4.2237133187884189e+02 -1.0399838526722216e+02 -2.3116899385300904e+01 + 28 2.8524183184990079e+01 5.0568186638847976e+02 6.2770990579393822e+02 + 29 5.5191128262772963e+02 9.7352609801905567e+02 -2.3120022741566515e+01 + 30 -3.0327479167188972e+02 -2.4995217488115551e+02 -7.3294627704592688e+02 + 31 -1.4520372559381914e+02 -9.6219550115395964e+02 6.2610222185535997e+02 + 32 -1.7547323467309429e+03 -6.1209646758442068e+02 -1.7225944897200438e+02 ... diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml index 7e5e04f258..976bd6a08b 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 6 23:07:41 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 1e-14 prerequisites: ! | pair meam/c @@ -52,41 +52,41 @@ init_forces: ! |2 30 7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00 31 -3.0187614250981643e-01 -1.9390174634551343e+00 1.0383705899546767e+00 32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00 -run_vdwl: -46.2140181358044 +run_vdwl: -45.2391567908444 run_coul: 0 run_stress: ! |2- - 1.6157965789097213e+02 1.6428652881157308e+02 1.6336882710875963e+02 2.6492515508164325e+00 1.2241232984533445e+01 5.5190034161221986e+00 + 1.5974816998957081e+02 1.6797053429091017e+02 1.6585129043852777e+02 5.1231901045278549e+00 1.6504160483904446e+01 5.0433930663133388e+00 run_forces: ! |2 - 1 1.4856594142247812e+00 1.3639636325981797e+00 -5.0378084014868607e+00 - 2 1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02 - 3 5.7250604322168730e-01 3.2882383721502992e+00 -3.7188062637281187e+00 - 4 -6.8842242815074728e-01 -7.0037406395340751e-01 2.5760654039513100e+00 - 5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00 - 6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01 - 7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00 - 8 1.2592765155128149e+00 1.6750866848292199e+00 2.5314611372610711e+00 - 9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01 - 10 -5.2603756313602101e-01 6.2537262007466055e-01 -1.9938738261140956e+00 - 11 1.1059566338684506e+00 -2.2783517227894436e+00 1.0378519836841325e+00 - 12 1.9951410121761808e+00 -8.4076225829238926e-01 2.5198765202805182e+00 - 13 -1.2827079396195376e+00 -4.5345205763719831e-01 3.4438478269172363e+00 - 14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01 - 15 4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01 - 16 1.5914921042116810e+00 9.2030995037334684e-01 -2.6802819182474624e+00 - 17 -1.8579518052232831e+00 1.8118983771861097e+00 5.0819971752277970e+00 - 18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00 - 19 2.6751234596394475e+00 2.7609078952528736e+00 4.1514114372642821e+00 - 20 2.8481426512553898e+00 2.6986776328520237e+00 4.4898740316194086e-01 - 21 -1.9437192711372819e+00 1.4091280032018816e-01 2.2644003119896792e+00 - 22 1.8254191352777844e+00 3.0719235358584487e+00 4.5017211622441650e-01 - 23 -2.1601694180228566e+00 1.7902617251951618e+00 2.9533619495614762e+00 - 24 2.7895842030434230e+00 3.1722014317841833e+00 -1.7741293715364701e+00 - 25 -3.2638233897322499e+00 -3.4166001227605443e+00 1.3985431577184873e+00 - 26 -9.1990767101326454e-01 -9.5724178802139537e-01 1.7064137001271595e+00 - 27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01 - 28 2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00 - 29 1.1100695379735015e+00 9.1855343597532213e-01 -5.7797940973864115e-01 - 30 9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00 - 31 -5.9510700882663636e-02 -1.7259733398300987e+00 1.0959471485608105e+00 - 32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00 + 1 1.5522958093651915e+00 1.0615499655473433e+00 -4.8771821807418485e+00 + 2 1.8973724991949517e+00 -9.6465336157461035e-01 2.5916704629391041e-01 + 3 3.8034122964525019e-01 3.5452884732563450e+00 -3.6139523730420851e+00 + 4 -1.1892033063776144e+00 -8.6893150111448980e-01 3.2303123556435636e+00 + 5 -2.0069746736860914e+00 -2.1551866770104500e-01 -2.5800308573392057e+00 + 6 -1.9262772641522954e+00 -6.5112124241466596e-01 -5.0650473098597582e-01 + 7 -4.2887113032606522e-01 -1.0929393617614069e+00 -2.9716499095267266e+00 + 8 1.3272509935252343e+00 1.8075298869656615e+00 2.6876530868505122e+00 + 9 -2.4863439559997147e+00 -5.8229036107332555e-01 -1.0184569767619536e+00 + 10 -4.9328393652926650e-01 6.0906915277191986e-01 -1.9720253397318523e+00 + 11 1.1571995663004178e+00 -2.6004228250959609e+00 1.1844562933907317e+00 + 12 1.9797530074668792e+00 -1.0759971829258270e+00 2.3843637536861060e+00 + 13 -1.2351306317703690e+00 -4.8946891762142453e-01 3.2699721216517554e+00 + 14 -3.4969251749453769e+00 -2.9253406812100771e+00 -8.5880267585552172e-02 + 15 4.7595054404358699e+00 -1.3946859094207447e+00 -7.0577550403088818e-01 + 16 1.6064644243575112e+00 1.0403003076596826e+00 -2.8835993747035298e+00 + 17 -1.4424018061699417e+00 2.1565350201536018e+00 4.7035848736272214e+00 + 18 -4.3776340389547483e+00 -6.0164554901304146e-01 -1.3176481609134063e+00 + 19 3.0032627207090075e+00 3.4652228503210889e+00 4.4659383717609629e+00 + 20 3.0109704796506285e+00 2.9243985271359469e+00 3.1112282185951651e-01 + 21 -3.1124737723479008e+00 -6.0197145013086062e-01 2.9489316729846107e+00 + 22 2.3129005383095507e+00 4.1794011071000359e+00 1.0844810754934946e+00 + 23 -2.1122780126283778e+00 1.4303835656135215e+00 2.3599538159734594e+00 + 24 3.1292175201621695e+00 3.0814827648779497e+00 -2.4360779908374615e+00 + 25 -3.8993420842654669e+00 -3.7728747006486945e+00 1.5544438528411257e+00 + 26 -3.5928828751391539e-01 -9.4221235312628893e-01 1.2058127314018361e+00 + 27 -5.4113410432517139e-01 -1.4473629388249933e+00 -6.7474700873946114e-01 + 28 2.3893959574061734e+00 -4.6586517285280549e-01 -3.3549876902305158e+00 + 29 1.3227714518441580e+00 1.0846612642848170e+00 -3.5694184128593764e-01 + 30 7.7811759130183367e-01 -2.0243118267359028e+00 -1.1786433832619818e+00 + 31 -3.0383843912651598e-01 -1.9398913309613246e+00 1.0394092650479267e+00 + 32 -1.1954186105559983e+00 -1.7283175514804292e+00 -2.1554995487883564e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 26b41e3246..68ac2d0169 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 14:45:37 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 1e-14 prerequisites: ! | pair meam/spline @@ -51,41 +51,41 @@ init_forces: ! |2 30 2.0771077210589186e+00 -4.6709171948180614e+00 1.3782704353736193e+00 31 1.4867111163388858e+00 2.4196890137058618e+00 -1.3329156106123738e+00 32 4.0861876180074033e+00 5.5424831866167956e-01 -2.5681732500505770e+00 -run_vdwl: -136.927175193919 +run_vdwl: -135.569915239339 run_coul: 0 run_stress: ! |- - -1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01 3.8153285115911913e+01 + -1.3297571706861984e+02 -1.4278817708715408e+02 -1.2149323096249972e+02 -9.2133160597589718e+00 -2.3180777117992285e+01 3.4338894527841632e+01 run_forces: ! |2 - 1 3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01 - 2 -8.7858901832133629e-01 1.4730792686369756e+00 1.4153652084673130e+00 - 3 6.8100489528455221e-01 7.2977966248387949e+00 3.5755634726044123e+00 - 4 1.4894246482548736e+00 1.4837422363790622e+00 -4.8420669124828430e-01 - 5 -2.7311699606192517e+00 -3.0295874055286465e+00 1.1967774866963374e+00 - 6 9.0433413753708192e-01 1.5868295885240083e-01 -8.5209508637998099e-01 - 7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02 - 8 -3.2299490267459032e+00 2.7823585498004735e+00 8.0777049450167071e-01 - 9 -3.0584937569863331e+00 -9.6460940939188666e-01 1.6618649317157125e-01 - 10 5.4463521755389577e-01 -9.3292969426617631e+00 2.2564374299897118e+01 - 11 -1.3821675333932457e+00 4.9814974894668262e+00 -6.8153507629670305e+00 - 12 -5.5693958122685128e-02 1.2715998886193272e+00 -2.1630025905480759e+00 - 13 4.5968795792006079e+00 -5.1344654486065462e+00 3.9250553951483103e-01 - 14 2.1392341081356485e+00 -1.1655861959252005e+00 5.4751786756477794e-01 - 15 1.7341412670432161e+00 1.8141556098674534e+00 7.0431414285193017e-01 - 16 -8.3661133989893806e+00 2.3420276938987352e+00 -7.6016111470017300e+00 - 17 3.6529145482632686e-01 1.6607714094667467e-01 -1.6987229721114327e-01 - 18 7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02 - 19 -5.9370792180259202e-01 4.1384504925870580e+00 -5.7998200472271533e-01 - 20 2.6139308615581283e+00 1.0405203043498585e+00 -9.3957785224592849e-01 - 21 -1.5592763831709282e+00 3.5863015093644302e-01 -1.0006375436715582e+00 - 22 5.6184017734039782e-01 4.0653913071954220e+00 -2.3860701609019110e+00 - 23 1.4501358996036311e+00 6.0018801823265544e-01 1.2822873275571993e+00 - 24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01 - 25 -1.1116754512747864e+00 9.3582649044762345e-01 -9.5815952070152677e-01 - 26 1.1835123448107867e+00 -2.9187864345943404e-01 1.5069565888166874e+00 - 27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00 - 28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01 - 29 1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00 - 30 1.9017154117916961e+00 -4.6838293532123672e+00 1.1080544795378526e+00 - 31 1.5146769796445219e+00 2.2924358188600724e+00 -1.4564208222136106e+00 - 32 3.8413683318324394e+00 5.1876974979260093e-01 -2.3746713026179731e+00 + 1 3.4622686676410730e+00 -1.2649224073076546e+00 -3.3121203222176243e-01 + 2 -8.7178434879687383e-01 1.6526186430041809e+00 1.4262951514108271e+00 + 3 6.4908634016554478e-01 7.3393143331459134e+00 3.7438039754644121e+00 + 4 1.4613573821476731e+00 1.3728058714659175e+00 -4.5616699418782725e-01 + 5 -2.7145431009835552e+00 -2.9228339321156382e+00 1.1759197752984312e+00 + 6 8.9024064814298964e-01 1.8839427035472422e-01 -8.3918470932323430e-01 + 7 -9.1430345776695399e-02 -4.0773010786306618e-01 -5.7364781799506881e-02 + 8 -3.2869889480487857e+00 2.6289139722549724e+00 8.1190437244355707e-01 + 9 -3.1449921734381538e+00 -1.1405842338590784e+00 1.7824798508888764e-01 + 10 1.7097698589782406e-01 -7.6310006136719393e+00 1.9578608060298365e+01 + 11 -1.2281006321822896e+00 3.0802313608203686e+00 -5.5281310042687126e+00 + 12 -5.9361397455084830e-01 1.2992105035943169e+00 -1.4717754118787600e+00 + 13 4.4937100412216031e+00 -5.2862814368126072e+00 4.6356778630706585e-01 + 14 2.3905631744402838e+00 -1.3793799080625624e+00 5.7426895046045834e-01 + 15 1.7246396055984641e+00 1.8160429266671745e+00 6.2809474474824634e-01 + 16 -7.5767875308849328e+00 2.5842725784325520e+00 -7.1159584988046563e+00 + 17 3.6479438909911299e-01 1.2870091544904574e-01 -6.2715180822890293e-02 + 18 6.8923032382585570e-01 -4.5629057722893318e+00 1.3948825050359703e-01 + 19 -5.6567826153431777e-01 4.3768827702722737e+00 -6.4549221034261872e-01 + 20 2.6207976008375073e+00 1.1287843258798875e+00 -1.0105367858840515e+00 + 21 -1.6360156626252302e+00 3.3683416357147966e-01 -9.8487700820392243e-01 + 22 5.4962178844885012e-01 4.0041934057724333e+00 -2.4099736413866695e+00 + 23 1.4558916519768299e+00 6.4961037355101725e-01 1.1960691905495928e+00 + 24 -1.7726134927308221e+00 -1.8199204832528593e-01 -5.6636713310295461e-01 + 25 -1.0796556253638707e+00 9.4549769617994861e-01 -7.9550097477574266e-01 + 26 1.1691750269469272e+00 -2.9369663818367092e-01 1.2536063951768774e+00 + 27 -7.0635872146582712e-01 -3.1701807298823463e+00 -3.5897091108865142e+00 + 28 -5.7587592673895474e+00 -2.6868347143683855e+00 -5.5666191622674466e-01 + 29 1.2878195908085917e+00 -9.0624695596530269e-01 -2.2257426165959235e+00 + 30 2.0779535720344127e+00 -4.6704338990675156e+00 1.3779919079770058e+00 + 31 1.4868847556098141e+00 2.4204392559624290e+00 -1.3331491771980268e+00 + 32 4.0823105409284093e+00 5.5227603139573811e-01 -2.5673473578168333e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index 255a424c9e..44f580f439 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 16:07:01 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 1e-14 prerequisites: ! | pair meam/sw/spline diff --git a/unittest/force-styles/tests/atomic-pair-momb.yaml b/unittest/force-styles/tests/atomic-pair-momb.yaml index 5ffcd66ea5..00ae66c4e3 100644 --- a/unittest/force-styles/tests/atomic-pair-momb.yaml +++ b/unittest/force-styles/tests/atomic-pair-momb.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sat Aug 22 23:12:52 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 7.5e-13 prerequisites: ! | pair momb @@ -49,41 +49,41 @@ init_forces: ! |2 30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02 31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01 32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01 -run_vdwl: -10465.8413515726 +run_vdwl: -10465.7423386717 run_coul: 0 run_stress: ! |- - -4.5989233668382385e+03 -4.6177593858915625e+03 -4.5916090651558889e+03 -1.2424092403563131e+01 1.7013964296464619e+00 6.0883467998381882e+00 + -4.5988993884891906e+03 -4.6177101080149896e+03 -4.5915627861079975e+03 -1.2437349307689638e+01 1.7003970965698816e+00 6.1002478300203276e+00 run_forces: ! |2 - 1 8.4198470261117553e-01 1.0153495574291247e+00 1.7109382518035801e-01 - 2 -7.5121877876583198e-02 -4.2599241104886904e-01 -8.6759570697158850e-01 - 3 3.5109795430827972e-01 1.0554625279207510e+00 -9.3619509195423056e-02 - 4 2.6603839528621798e-01 3.7705754918199963e-01 -1.3754693375524463e+00 - 5 -3.0787081742576916e-01 8.8121003888242377e-01 1.9777634557418011e-01 - 6 1.0754370880706272e+00 8.0221206313288329e-01 8.2390365792648668e-01 - 7 -1.4651008878030467e+00 1.0251960234129998e+00 1.3423583770802772e-01 - 8 4.2434589944626921e-01 8.3345075328014406e-01 5.1695521054053040e-01 - 9 -7.1259951171871627e-01 1.3056481375742440e-01 9.0292748502409603e-01 - 10 -6.5167477715725042e-01 -7.5857941464851120e-01 -4.8021121605168471e-01 - 11 1.9524022840020550e-01 -5.7633411994189432e-01 -3.7973448238338792e-01 - 12 -1.5231933195347258e-01 -1.2979327896885220e+00 3.1453938186377167e-01 - 13 1.8666934031186244e-01 1.2455281419832276e-01 -2.4918431158046606e-01 - 14 1.7288478568433234e+00 -6.6113176993529432e-01 5.3385579950234741e-01 - 15 -2.1851787444122728e-01 8.6346309678063560e-02 1.7041477649682801e-01 - 16 -5.9283560495212839e-01 -1.7629532546911051e+00 5.7747674641375735e-01 - 17 4.3813648675524464e-01 8.9656404881989582e-01 -1.8729024673962713e-01 - 18 -5.3745774232159960e-01 -8.4673884619545414e-01 -4.9003012388987433e-01 - 19 -6.0675027995629449e-01 1.1850584311977785e-01 -1.0446438035139618e+00 - 20 -4.5955083662432461e-01 1.1271366203863276e+00 8.7684749874699341e-01 - 21 1.8475659619245270e+00 1.0215600467704133e+00 -2.3366290246952381e-01 - 22 2.3634732874719688e-01 -7.5392745105157255e-01 -5.9560685383164857e-01 - 23 -1.8608799981202040e-01 2.0353606582114496e+00 -7.2750273667878607e-01 - 24 -3.2934621066742054e-01 3.5421377395063525e-01 -6.4513335361209467e-01 - 25 2.8068933312682143e-01 -3.8182835613705779e-01 -6.9205971304404967e-01 - 26 -1.1095562207158949e-01 -2.2358392051100626e+00 3.3344451201899439e-01 - 27 -1.2604476976770549e+00 -9.4591645833246396e-01 5.9136075442175340e-01 - 28 7.6604686124433385e-02 9.6346014894391985e-01 9.8202499581798364e-01 - 29 9.9823803412371959e-01 1.1727027000745527e+00 -1.6263664034530079e-01 - 30 -1.1429934926123231e-01 -1.0192015638725889e+00 5.1995009168094408e-02 - 31 6.2732878272861115e-02 -1.7944772843437771e+00 2.2916661162999974e-01 - 32 -1.2290397526330565e+00 -5.6005336615393952e-01 8.1636248982564741e-01 + 1 9.1196760787711062e-01 1.0618029966797256e+00 1.8497223590363041e-01 + 2 -6.9327778325295242e-02 -4.2996763177217556e-01 -8.6490996161293765e-01 + 3 3.9521261682771325e-01 1.1152337176930693e+00 -7.2806932546176206e-02 + 4 2.4440120794567832e-01 3.6518442807328055e-01 -1.4299798956737853e+00 + 5 -3.1494041267997019e-01 9.2737530123628797e-01 2.0595358644956363e-01 + 6 1.1044747975984253e+00 8.1636200155687433e-01 8.5489496270742693e-01 + 7 -1.4902416492575252e+00 1.0118672808203828e+00 1.6760348735875075e-01 + 8 4.6736698947297839e-01 8.6961980158869423e-01 5.1111984107327113e-01 + 9 -7.4199071293315821e-01 1.6905855541320808e-01 9.4993985583297424e-01 + 10 -6.7858779406584446e-01 -7.7160209321143203e-01 -5.1778518243268135e-01 + 11 2.0128666246568017e-01 -5.5126319834522519e-01 -3.7387846966855243e-01 + 12 -1.6147724691444321e-01 -1.3244371432095576e+00 3.1544612621324519e-01 + 13 1.9303413241916090e-01 1.3622349509996434e-01 -2.9018896660149407e-01 + 14 1.7449943696942150e+00 -7.1803432032703907e-01 5.6460293792016802e-01 + 15 -2.2473044632263672e-01 8.0444786280617131e-02 1.4328365798233045e-01 + 16 -5.5303772976991894e-01 -1.8099193154902946e+00 6.1863374529065007e-01 + 17 4.1898022945089641e-01 9.1748334807805598e-01 -2.0396337063386055e-01 + 18 -5.5293023039747524e-01 -8.6390570586034476e-01 -4.6178432247699330e-01 + 19 -6.3041852517104147e-01 1.4711856152516289e-01 -1.0266801526406457e+00 + 20 -4.5478707065709534e-01 1.1343387732348016e+00 8.9286297100336498e-01 + 21 1.8688420122356959e+00 1.0737300663923035e+00 -2.2929845883545408e-01 + 22 2.1280888577611812e-01 -8.0199928380277985e-01 -6.4594715784848722e-01 + 23 -2.1430575260977758e-01 2.0546423436260062e+00 -7.7931322217098842e-01 + 24 -3.2572260960853328e-01 3.6726771636950772e-01 -6.6887472125331104e-01 + 25 2.5830966853659554e-01 -4.1744612624086086e-01 -7.1400616034638764e-01 + 26 -1.4107704730754023e-01 -2.2934106752857870e+00 3.3607980121876668e-01 + 27 -1.3082236318217788e+00 -9.7973756238465093e-01 6.4017687341237917e-01 + 28 7.8633245676446251e-02 9.7396811755446500e-01 9.9141005939797822e-01 + 29 1.0424349797127341e+00 1.1880178773005490e+00 -2.0234801119816881e-01 + 30 -1.2395311415688148e-01 -1.0730493544634545e+00 3.3112507537253255e-02 + 31 9.0045304988793262e-02 -1.8231341288549574e+00 2.3742513074004279e-01 + 32 -1.2470409586792943e+00 -5.5183262927438381e-01 8.3424720589813095e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 4ac11509e6..de80912015 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:23 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -52,41 +52,41 @@ init_forces: ! |2 30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00 31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01 32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01 -run_vdwl: -114.579218859094 +run_vdwl: -112.561397617355 run_coul: 0 run_stress: ! |2- - 1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00 + 1.3369777615744354e+02 1.3004752994085680e+02 1.3320208526824615e+02 1.3747668586704531e+01 -5.2218775435270448e-01 -8.4749563526951750e+00 run_forces: ! |2 - 1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02 - 2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00 - 3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00 - 4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00 - 5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01 - 6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00 - 7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00 - 8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00 - 9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00 - 10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00 - 11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01 - 12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00 - 13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00 - 14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00 - 15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00 - 16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00 - 17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00 - 18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00 - 19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00 - 20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00 - 21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00 - 22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01 - 23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00 - 24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00 - 25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01 - 26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00 - 27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01 - 28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01 - 29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01 - 30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00 - 31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01 - 32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01 + 1 5.0396259885197514e-01 -2.2262529064903203e-01 8.2292633144598004e-02 + 2 -1.1752759366285856e+00 -7.4133184308735811e-01 1.9484764113292306e+00 + 3 -3.3972495220596737e+00 5.7563277011972032e+00 -1.7822230069833129e+00 + 4 3.5910497819252849e+00 -4.8514176759041856e+00 -3.7068971625102423e+00 + 5 -1.3961136778694081e+00 9.0262473991038972e-01 5.1487266282865507e-01 + 6 -1.4985650101945092e+00 4.6217012942283808e-01 1.7909021779056034e+00 + 7 -1.6534133639793331e+00 2.7335352397612032e+00 -2.1055074693428240e+00 + 8 -2.2507003037921343e+00 -7.4039470389228352e+00 -3.3578370006998357e+00 + 9 6.5550227617588552e-01 -4.1113851667205570e-01 -1.0784562422333035e+00 + 10 -7.5886296269476761e-01 -1.4840718417519412e+00 -3.5637965257517301e+00 + 11 -2.2480872315317617e+00 -5.3309201200976641e-01 -5.8192884688055213e-01 + 12 3.6100527824238444e+00 -2.9376860991841258e-01 -1.8554573174458706e+00 + 13 9.2670458556225799e-02 1.9423514628858551e+00 -2.7195451050286668e+00 + 14 1.6070281856136417e+00 -2.1316378912186362e+00 5.9237471399162374e+00 + 15 -1.6573910458319150e+00 5.5248934252393420e+00 -8.0301993792534088e+00 + 16 3.5668085923229786e+00 -1.7579783014441719e+00 -1.5179125861386751e+00 + 17 2.8953712183402964e+00 2.1393480975687935e+00 1.3445486729725251e+00 + 18 -1.3669143484635145e+01 -4.0225901086221505e+00 -6.2531347002727404e+00 + 19 -6.3222805686621069e+00 -8.1503642806153778e+00 1.6346314894193827e+00 + 20 3.5391377485276072e+00 -2.1298379401591117e+00 1.2496083527576780e+00 + 21 2.5644796558264438e+00 2.6367403125774955e+00 2.9819408468845565e+00 + 22 9.2853188918867413e-01 -1.1755383944098975e+01 -6.4798643334796824e-01 + 23 1.2991417881296388e+00 5.5083575602485970e+00 -1.4504181180347235e+00 + 24 9.8249057865497225e+00 2.0688913867109906e+00 8.7568532449126515e+00 + 25 1.2094080839504690e+01 5.0761908746485274e+00 5.5551465207235773e-01 + 26 -2.1574906400925413e+00 -3.9454098299655374e+00 4.1508275650315465e+00 + 27 1.0941632378663124e+00 8.6610996919432182e-01 5.7452859594600814e-01 + 28 -9.4213644131153060e-02 1.0518784799995187e+00 -7.1975755377961048e-01 + 29 -3.3454865188278154e-01 1.1743455262903380e+01 -3.6211982591997532e-01 + 30 -1.1769394280323107e+00 3.5180656708783040e+00 -3.5456714284917923e+00 + 31 6.9233177584866690e-01 -2.4276408190309331e+00 1.1246670338253619e+01 + 32 -8.7689431436337593e+00 3.3129563092370934e-01 5.2343391874058709e-01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml index 15f7bf02ab..4f7a6b5287 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:35:54 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:24 202 epsilon: 7.5e-12 prerequisites: ! | pair reax/c diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml index 7d549efc18..90bfd15f3d 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:41:04 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:25 202 epsilon: 1e-10 prerequisites: ! | pair reax/c diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml index 511bc012f8..32a75749b1 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:30:19 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:26 202 epsilon: 5e-13 prerequisites: ! | pair reax/c diff --git a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml index 85f3fdb7dd..d4401d6895 100644 --- a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-13 prerequisites: ! | pair table @@ -49,41 +49,41 @@ init_forces: ! |2 30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02 31 -2.0649926244740491e-02 -1.1590442114762316e-01 7.4794527710849712e-02 32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02 -run_vdwl: 1.66741314145205 +run_vdwl: 1.66856268800034 run_coul: 0 run_stress: ! |2- - 6.1931374572792954e+00 6.0579168006450157e+00 5.8831944925174655e+00 2.0546568651742717e-01 -2.2310825568610582e-02 -9.0786598388712531e-02 + 6.1952311663382620e+00 6.0614392437022566e+00 5.8875647278117054e+00 2.0717006197774884e-01 -2.1333105104445964e-02 -8.9586451595579902e-02 run_forces: ! |2 - 1 1.0245582840443836e-02 6.5151854710940468e-02 1.3361955389177321e-02 - 2 -2.2314027604621318e-02 -7.7535528641419729e-02 4.9002169116395371e-02 - 3 -3.9051836443840873e-02 1.8729640241706769e-01 -5.0368800191922920e-02 - 4 2.1556848319449432e-02 -9.6560257281038397e-03 -5.2226270227499996e-02 - 5 5.5692513794487093e-02 1.4100131039803696e-01 3.6433829498680612e-02 - 6 4.2104114940438239e-02 2.9061099461956740e-02 -8.0757486645345530e-03 - 7 -6.4974396400004103e-02 9.0834827653364231e-02 -1.1497303228903639e-02 - 8 -6.9891945210390563e-02 -6.1365585968288172e-02 4.5058971443054034e-02 - 9 1.5494788785065767e-02 -5.6313873741252601e-02 -2.9239516346795842e-02 - 10 -3.0025791257554668e-02 -1.4356984394446920e-01 -1.1248096343757182e-01 - 11 -4.0162199915935268e-02 -5.1244062549941558e-02 4.2120428458812920e-02 - 12 3.2219067015055440e-02 -8.8023947653775636e-02 -4.0000605662452050e-03 - 13 -1.9322021317182518e-02 2.3705996957186400e-02 -4.6458078927757253e-02 - 14 5.7515188139881337e-02 -1.5720861856457415e-02 6.8903466211661560e-02 - 15 -3.1550376834563972e-02 3.2004964657920229e-02 -2.7509931415147928e-02 - 16 1.0690614440695038e-01 -9.0850865144888507e-02 3.6425761956666795e-02 - 17 4.4576246121271583e-02 1.3023640557355332e-01 -7.6587762084134013e-04 - 18 -1.4790335009012934e-01 -3.4561193108141076e-02 -7.1476252590456105e-02 - 19 -1.5517474793926253e-01 -8.1735148865468926e-02 3.6534263240961207e-02 - 20 2.3564800733902859e-02 2.0130469558539449e-02 -3.4093822740206496e-02 - 21 1.6267868459547039e-01 4.8910520011812009e-02 4.9415963505101621e-03 - 22 3.9143651683370253e-03 -8.1172695145679000e-02 -1.0834230526190378e-02 - 23 4.9870311913370033e-02 1.2420611623040828e-01 -7.7833840076172459e-02 - 24 1.2773385871506515e-01 9.4431969129075782e-02 8.4509868356579518e-02 - 25 7.0376169719190279e-02 4.4792786930559310e-03 -4.6803763947891978e-02 - 26 -5.0364526911511179e-02 -1.4929711058338557e-01 1.2850817811267942e-01 - 27 4.6472580366719141e-02 -4.1923069078539394e-03 -1.3401923595724521e-03 - 28 1.1441857387906706e-02 5.8173904345736008e-02 7.3370361778840071e-02 - 29 4.7811159682183739e-02 1.0733827504367408e-01 -1.9879309433676450e-03 - 30 -4.2511930547412778e-02 -2.9916695214642831e-02 -8.4066745720912481e-02 - 31 -2.1952102296720562e-02 -1.1662029578060293e-01 7.4721379144302519e-02 - 32 -1.9497502987605872e-01 -6.5187354007956666e-02 -2.2832899526331281e-02 + 1 1.3134249472550126e-02 6.5510201473625004e-02 1.4146036345890697e-02 + 2 -2.2039573344135470e-02 -7.7588485000158275e-02 4.8916315387578096e-02 + 3 -3.8439918128248318e-02 1.8977371534710236e-01 -4.8731849712923506e-02 + 4 2.0980362197831393e-02 -9.8846450988062749e-03 -5.2587039844588776e-02 + 5 5.5995177756368829e-02 1.4253279617531009e-01 3.5587395309304624e-02 + 6 4.1613981768887615e-02 2.9579301520216102e-02 -7.0825553148169667e-03 + 7 -6.4258885949726355e-02 8.9476952054014833e-02 -1.0354781651553567e-02 + 8 -6.8729705700664737e-02 -6.0895260442125412e-02 4.4724892722415109e-02 + 9 1.4482225207595997e-02 -5.5309013657411511e-02 -2.8306731345116094e-02 + 10 -3.2448326498501046e-02 -1.4464776854454503e-01 -1.1491399380071821e-01 + 11 -4.0384463132688363e-02 -5.0494511670038184e-02 4.2890457560861246e-02 + 12 3.1049715288197031e-02 -8.8136870143633181e-02 -3.9789632015512768e-03 + 13 -1.8662185074198423e-02 2.4491648446990373e-02 -4.7021210426121889e-02 + 14 5.6766854832423948e-02 -1.8416605122597990e-02 7.0020951549122801e-02 + 15 -3.1889694541598082e-02 3.1684225421592001e-02 -2.8098680283054712e-02 + 16 1.0976172812214702e-01 -9.1711892027847686e-02 3.7350137069033548e-02 + 17 4.3953690408596112e-02 1.3057427889636417e-01 -1.5215047936603689e-03 + 18 -1.4781241427028258e-01 -3.5551685051969963e-02 -7.0808497336688106e-02 + 19 -1.5577155608835769e-01 -8.1603182295195725e-02 3.7399093573260524e-02 + 20 2.4195342043258416e-02 1.9797928495550812e-02 -3.4097656485428188e-02 + 21 1.6279125035813624e-01 5.0622556692516057e-02 4.3861767492901155e-03 + 22 3.0808005120638027e-03 -8.1905029973223478e-02 -1.1677185805045008e-02 + 23 4.7300273656154787e-02 1.2323101758522344e-01 -8.0297816190661592e-02 + 24 1.2797846120677306e-01 9.4721543990869725e-02 8.3850172703102410e-02 + 25 6.9983697210703494e-02 4.2428781832062334e-03 -4.6765270774152684e-02 + 26 -5.1734472982834054e-02 -1.5092905862202721e-01 1.2865570928769271e-01 + 27 4.6210267378730449e-02 -4.6579641317464181e-03 -3.2491754928932678e-04 + 28 1.1178316079450953e-02 5.7642375438101016e-02 7.3686481611428961e-02 + 29 4.8801247801051863e-02 1.0737696991422141e-01 -3.0899403279808558e-03 + 30 -4.2583729082310590e-02 -3.0042506111919103e-02 -8.4407719074041418e-02 + 31 -2.0782623030144873e-02 -1.1599033475742046e-01 7.4794873035509954e-02 + 32 -1.9372009347723101e-01 -6.3493576984237618e-02 -2.2342378987097743e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml index de8cf80217..14dd697e49 100644 --- a/unittest/force-styles/tests/atomic-pair-table_linear.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-13 prerequisites: ! | pair table @@ -51,41 +51,41 @@ init_forces: ! |2 30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02 31 -2.0646231349659299e-02 -1.1590205379082782e-01 7.4785818423894770e-02 32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02 -run_vdwl: 1.66727802356891 +run_vdwl: 1.66842874884356 run_coul: 0 run_stress: ! |2- - 6.1925738027578641e+00 6.0573149352705613e+00 5.8826519662480035e+00 2.0544288354756310e-01 -2.2314569036134008e-02 -9.0767397150969681e-02 + 6.1946185356811014e+00 6.0608444906913288e+00 5.8870835095750591e+00 2.0713242742857005e-01 -2.1315300788911050e-02 -8.9580203233208117e-02 run_forces: ! |2 - 1 1.0239417972012135e-02 6.5143936411888370e-02 1.3356763777998637e-02 - 2 -2.2314835701632570e-02 -7.7524477122967728e-02 4.8999346575662309e-02 - 3 -3.9043638693828556e-02 1.8727196361074283e-01 -5.0358906369839446e-02 - 4 2.1555046910191538e-02 -9.6562479880345862e-03 -5.2220025740068080e-02 - 5 5.5684458879600447e-02 1.4098102798381096e-01 3.6430504994586173e-02 - 6 4.2104147709418713e-02 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-4.7017569637503226e-02 + 14 5.6758398737186001e-02 -1.8417013099939757e-02 7.0021208727040221e-02 + 15 -3.1890718750375871e-02 3.1680945160164634e-02 -2.8099007087897577e-02 + 16 1.0974927295956437e-01 -9.1700581694579272e-02 3.7353604266666181e-02 + 17 4.3949599290549167e-02 1.3056022082771249e-01 -1.5186533101522860e-03 + 18 -1.4779065775094938e-01 -3.5545009034603448e-02 -7.0804115436467974e-02 + 19 -1.5575849273033265e-01 -8.1593798424580852e-02 3.7401403037003671e-02 + 20 2.4191762324487637e-02 1.9797661050897725e-02 -3.4094421586452622e-02 + 21 1.6277689383944274e-01 5.0613904402710908e-02 4.3814046214179373e-03 + 22 3.0808529409187316e-03 -8.1893387158318190e-02 -1.1674778822049670e-02 + 23 4.7291115645669610e-02 1.2321981673952434e-01 -8.0293924098566907e-02 + 24 1.2796476903734316e-01 9.4710000727985508e-02 8.3837701472172954e-02 + 25 6.9978511690556522e-02 4.2426845623083206e-03 -4.6754249512428875e-02 + 26 -5.1719879565222809e-02 -1.5090772643136091e-01 1.2863958130289438e-01 + 27 4.6200315012573274e-02 -4.6570545961200031e-03 -3.2130512222193833e-04 + 28 1.1176722714214035e-02 5.7636649192569951e-02 7.3675147792124071e-02 + 29 4.8792848254175826e-02 1.0735947043019201e-01 -3.0906432282771269e-03 + 30 -4.2586878118599319e-02 -3.0035634149439758e-02 -8.4400036833510272e-02 + 31 -2.0779775688602325e-02 -1.1598657888745820e-01 7.4785567642976225e-02 + 32 -1.9369217564568370e-01 -6.3486888668439864e-02 -2.2342323130913760e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml index 59aab6e869..769d94b350 100644 --- a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-13 prerequisites: ! | pair table @@ -51,41 +51,41 @@ init_forces: ! |2 30 -4.2678491461167409e-02 -3.0167096740169222e-02 -8.4323491798094938e-02 31 -2.0446963122925290e-02 -1.1577119295225209e-01 7.4834425292344492e-02 32 -1.9338210089853922e-01 -6.2777766271189708e-02 -2.2198626823726184e-02 -run_vdwl: 1.66790120138923 +run_vdwl: 1.66836471086472 run_coul: 0 run_stress: ! |2- - 6.1954399052539300e+00 6.0597796933663810e+00 5.8839846490596770e+00 2.0464958122047128e-01 -2.2990948428733799e-02 -9.0561388880444543e-02 + 6.1942043291654469e+00 6.0612653540830586e+00 5.8861497905111531e+00 2.0800105441755243e-01 -2.1762342247091705e-02 -9.1029111210449057e-02 run_forces: ! |2 - 1 1.0357196419898495e-02 6.5372257333873959e-02 1.3514409758410917e-02 - 2 -2.2518946587964585e-02 -7.7700478129363010e-02 4.8980708027650338e-02 - 3 -3.9187350884245992e-02 1.8746598368586515e-01 -5.0095509280450985e-02 - 4 2.1505122391926864e-02 -9.8121998835355474e-03 -5.2197325168546041e-02 - 5 5.6368397082486393e-02 1.4115837375527868e-01 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13 -1.8879372632517231e-02 2.4224147518479469e-02 -4.6718915912130246e-02 + 14 5.6792736939185372e-02 -1.8423252581223553e-02 7.0093308225446516e-02 + 15 -3.1867795371328791e-02 3.1513995522282207e-02 -2.8193401412766612e-02 + 16 1.0969067848948520e-01 -9.1639040565616670e-02 3.7136977622416557e-02 + 17 4.4238792854823322e-02 1.3057053471200269e-01 -1.3054745127138911e-03 + 18 -1.4743283464772453e-01 -3.5395591133668525e-02 -7.0839657916762708e-02 + 19 -1.5535213047507518e-01 -8.1537063829019915e-02 3.7403210171858610e-02 + 20 2.4078471461330780e-02 1.9763078503192914e-02 -3.3872281369159353e-02 + 21 1.6238933804757652e-01 5.0633096416577358e-02 4.8831657768131902e-03 + 22 3.0648947350774567e-03 -8.1858939218718202e-02 -1.1643047214008162e-02 + 23 4.7659402550802352e-02 1.2359142797466878e-01 -8.0372483404069897e-02 + 24 1.2788326733072664e-01 9.4579823744745189e-02 8.4096829892132768e-02 + 25 7.0185493245522951e-02 4.4752222085328456e-03 -4.6901358516484450e-02 + 26 -5.1654800285098695e-02 -1.5109054038783262e-01 1.2888404719067126e-01 + 27 4.6414853397934795e-02 -4.7685797739764283e-03 -4.0107202128412955e-04 + 28 1.0852680565342138e-02 5.7772828842703537e-02 7.3314190424770456e-02 + 29 4.8619098287556367e-02 1.0741954084999950e-01 -2.9315472237437462e-03 + 30 -4.2684615979835673e-02 -3.0228709418647592e-02 -8.4336370707452285e-02 + 31 -2.0891266236869249e-02 -1.1595520073966126e-01 7.4868500319906064e-02 + 32 -1.9418287981373036e-01 -6.3622968998512802e-02 -2.2380524732036357e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml index b74691266c..a4dce1338b 100644 --- a/unittest/force-styles/tests/atomic-pair-table_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-13 prerequisites: ! | pair table @@ -51,41 +51,41 @@ init_forces: ! |2 30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02 31 -2.0646215207926085e-02 -1.1590108886476506e-01 7.4785520470549566e-02 32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02 -run_vdwl: 1.667273130413 +run_vdwl: 1.66842322373739 run_coul: 0 run_stress: ! |2- - 6.1925535687585693e+00 6.0572952105271769e+00 5.8826298841000604e+00 2.0544338949977917e-01 -2.2313078114848450e-02 -9.0766976514897041e-02 + 6.1945944680219887e+00 6.0608212867624980e+00 5.8870610546441418e+00 2.0713169827359051e-01 -2.1315981269016338e-02 -8.9579349983669246e-02 run_forces: ! |2 - 1 1.0239633061502058e-02 6.5143827221595174e-02 1.3356826587515483e-02 - 2 -2.2314719792140746e-02 -7.7524048417887792e-02 4.8999119168703323e-02 - 3 -3.9043356307568236e-02 1.8727112901323323e-01 -5.0358319574288206e-02 - 4 2.1555031522153656e-02 -9.6560578347078038e-03 -5.2219714561247452e-02 - 5 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4.2426024253015776e-03 -4.6754323257751022e-02 + 26 -5.1719666836254230e-02 -1.5090737131881993e-01 1.2863915919640112e-01 + 27 4.6200160980032046e-02 -4.6572249711511141e-03 -3.2134775379477620e-04 + 28 1.1176498636291901e-02 5.7636542286366617e-02 7.3674921385797079e-02 + 29 4.8792712387152257e-02 1.0735908674397694e-01 -3.0905743122255180e-03 + 30 -4.2586901743155985e-02 -3.0035742375685015e-02 -8.4399525850689064e-02 + 31 -2.0779725307508403e-02 -1.1598584036368677e-01 7.4785156394731572e-02 + 32 -1.9369116309296114e-01 -6.3486823660737712e-02 -2.2342309040547161e-02 ... diff --git a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml index 47aed604b5..4011d89240 100644 --- a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 11:57:18 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-14 prerequisites: ! | atom sphere @@ -55,36 +55,36 @@ init_forces: ! |2 25 3.9091258782696285e+00 -3.5326654057532719e-01 4.7334165925855037e-01 26 -6.0742511180270498e+01 2.1819250139897854e+01 -8.7460910512647203e+00 27 5.1550993740012451e+01 2.7042786325070402e+01 1.3526090147715118e+01 -run_vdwl: 1575.69696944305 +run_vdwl: 1323.07868576666 run_coul: 0 run_stress: ! |2- - 2.4310358996496175e+03 1.0611033965692919e+04 4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03 4.4593574140700639e+02 + 2.1967177306554954e+03 8.5663931752326953e+03 3.8861287529537371e+03 -4.2921958355450886e+02 -1.4997587809515621e+03 2.8001183019458591e+02 run_forces: ! |2 - 1 -2.7762358875203591e+02 -3.3522704178453480e+01 4.7557590618231694e+02 - 2 2.4317913022941889e-01 1.7744056618982068e-01 -2.2528328998975972e-01 - 3 1.9667784727966133e+01 1.5907025683392845e+01 2.0583766731676139e+01 - 4 -8.3875488981376929e+00 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b/unittest/force-styles/tests/bond-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -52,37 +52,37 @@ init_forces: ! |2 27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00 28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01 29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00 -run_energy: 11.0473171333048 +run_energy: 26.0946187265871 run_stress: ! |- - -1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02 2.4915064894614105e+01 2.6429352567045122e+01 1.1402862872836554e+01 + -2.9913778299462206e+02 -3.1023436598826180e+02 -2.6088287404513943e+02 -1.8712697455436544e+01 -1.1958498347651703e-01 1.3198910331468596e+01 run_forces: ! |2 - 1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01 - 2 -7.2376429946058520e+00 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-1.5110369127398307e+01 -2.5368409650166214e+01 -1.7594356394956356e+00 + 27 2.4547481013821049e+00 3.6129085664580643e+01 -8.3808641781037423e+00 + 28 2.0888740304751369e+01 -8.9619893025623654e+00 1.4104324107743023e+01 + 29 -2.3343488406133474e+01 -2.7167096362018281e+01 -5.7234599296392812e+00 ... diff --git a/unittest/force-styles/tests/bond-fene.yaml b/unittest/force-styles/tests/bond-fene.yaml index 8084639b57..dffbcf6f8b 100644 --- a/unittest/force-styles/tests/bond-fene.yaml +++ b/unittest/force-styles/tests/bond-fene.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 4 01:02:57 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -53,37 +53,37 @@ init_forces: ! |2 27 -7.4105937747798123e+01 6.5722929360523858e+02 -2.2054278458154329e+02 28 4.6683896868291521e+02 -2.0062608322401542e+02 3.1586777609755433e+02 29 -3.9273303093511709e+02 -4.5660321038122316e+02 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b/unittest/force-styles/tests/bond-fene_expand.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 4 01:30:26 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350 2.6 0.022 1.3 0.06 4 650 2.4 0.015 1.2 0.15 5 450 2 0.018 1 0.09 -equilibrium: 5 1.555 1.117 1.321 1.314 1.06 +equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06 extract: ! "" natoms: 29 init_energy: 5926.02085912429 @@ -51,37 +51,37 @@ init_forces: ! |2 27 -6.3329315340599010e+01 5.6398417998805996e+02 -1.8910602077885551e+02 28 4.0041383936090841e+02 -1.7207959413995059e+02 2.7092388905417050e+02 29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01 -run_energy: 5970.39207741535 -run_stress: ! |2- - 1.6208867736373519e+04 6.7948579600320027e+03 7.1305695826795391e+03 9.7633828322861664e+03 7.2600321463915925e+03 1.5447157157420643e+03 +run_energy: 5884.76273364903 +run_stress: ! |- + -4.3845231413255087e+03 -4.2028636554336808e+03 -5.8135612975015601e+03 -1.5544208427397948e+02 -6.2071051485646331e+02 -3.6919986493529041e+02 run_forces: ! |2 - 1 -2.4528067899599305e+03 -2.9341498758694834e+03 1.8474502628810092e+03 - 2 2.2849953443131358e+03 2.4832132528641532e+03 -1.9734041065370207e+03 - 3 2.4645121926310981e+02 5.6107471210645315e+01 -8.6795186329367851e+01 - 4 1.9616286871603430e+02 -3.4646936665248838e+01 1.4521984946881906e+02 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2.6785246403237801e+02 + 29 -3.3383237101030039e+02 -3.8786432462866770e+02 -8.2029270861822354e+01 ... diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml index 591ebbbb77..14fc81b49c 100644 --- a/unittest/force-styles/tests/bond-gromos.yaml +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -53,37 +53,37 @@ init_forces: ! |2 27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00 28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00 29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00 -run_energy: 13.1412074484263 +run_energy: 32.0991086197953 run_stress: ! |- - -1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 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2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -53,37 +53,37 @@ init_forces: ! |2 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 -run_energy: 2.83684860023705 +run_energy: 4.7237520119515 run_stress: ! |- - -3.8845087273848591e+01 -8.1129831334544605e+01 -7.2148686127846176e+01 6.0616019783955668e+00 1.8209147944256966e+01 -1.9550003899165365e+01 + -7.6702592470736434e+01 -1.1639544474609609e+02 -9.6841110072418118e+01 -6.8952957303727382e+00 9.8789736990719863e+00 -4.2701363825407341e+01 run_forces: ! |2 - 1 -6.8241653268553852e+00 -2.9318562716153608e+01 -1.7288842008476450e+01 - 2 -4.4977044304336369e+00 -3.8337728675436282e+00 5.0461421358707099e+00 - 3 2.2021680087825608e+01 1.6602219779536021e+01 -3.5830697224507624e+00 - 4 6.5221791595560790e+00 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-1.3929430925479587e+00 5.9772788540443345e-01 -9.4056106886485980e-01 + 29 -5.4538104543708865e+00 -6.3477578038244911e+00 -1.3370170285841700e+00 ... diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index d87cc2ead6..bc8fa72d85 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -51,37 +51,37 @@ init_forces: ! |2 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 -run_energy: -9397.43390320649 +run_energy: -9395.58703375226 run_stress: ! |- - -3.2135965399593786e+01 -7.1712422470372175e+01 -6.6410824318688370e+01 4.8250446554134818e-01 1.6236760434270046e+01 -1.9287995276173849e+01 + -7.2589447210536790e+01 -1.0904313328767000e+02 -9.1935234541261991e+01 -1.2612420335553994e+01 5.3299965845050163e+00 -4.2659944975395902e+01 run_forces: ! |2 - 1 -6.6303898838191584e+00 -2.8540155815137123e+01 -1.6995001145232127e+01 - 2 -4.4914443059403117e+00 -3.8282418798639273e+00 5.0392721591329028e+00 - 3 1.7591417673398869e+01 1.9974572902366241e+01 -5.2938363024210489e-01 - 4 6.4883836353693614e+00 -1.6580826170131322e+00 4.6789938008736822e+00 - 5 2.0724239441280182e-01 3.2148168257803839e-01 -1.0297810237500977e+00 - 6 -1.5298295745114787e+01 1.3297233666849420e+01 -5.6122469344678159e+00 - 7 -5.6626354749956487e-01 2.6604061701082107e+00 1.2589796077359727e+01 - 8 3.1109983094295672e+00 -2.6023086908380129e+00 1.8890835228038811e+00 - 9 -3.5980989606644316e-02 -3.7784851407867907e-02 -1.5911800847063576e-01 - 10 5.4141058584997337e+00 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-lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-hybrid.yaml b/unittest/force-styles/tests/bond-hybrid.yaml index 56267754c9..9e2d6f9be7 100644 --- a/unittest/force-styles/tests/bond-hybrid.yaml +++ b/unittest/force-styles/tests/bond-hybrid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -52,37 +52,37 @@ init_forces: ! |2 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 -run_energy: 2.72020085611266 +run_energy: 4.58192378304031 run_stress: ! |- - -3.7602582117112696e+01 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19:12:59 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -51,37 +51,37 @@ init_forces: ! |2 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 -run_energy: 2.7840031733222 +run_energy: 4.19044466577423 run_stress: ! |- - -3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01 + -6.6268610382869184e+01 -9.5040491696347843e+01 -8.5107222328949291e+01 -8.0841795048724130e+00 9.0152703577335060e+00 -3.5164253155520257e+01 run_forces: ! |2 - 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 - 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 - 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 - 4 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-date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -51,37 +51,37 @@ init_forces: ! |2 27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00 28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01 29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00 -run_energy: 1.60221401500865 +run_energy: 1.91075164149706 run_stress: ! |- - -1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00 + -4.4707234295634244e+01 -4.7122785809543416e+01 -5.4247920545231537e+01 -6.0088885887139973e+00 1.7708076256400471e+00 -1.4186901411651000e+01 run_forces: ! |2 - 1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00 - 2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00 - 3 8.2796441224152737e+00 4.0759969945626455e+00 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-lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:34 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -51,37 +51,37 @@ init_forces: ! |2 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 -run_energy: 2.83684860023792 +run_energy: 4.72375201195192 run_stress: ! |- - -3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01 + -7.6702592470711849e+01 -1.1639544474610187e+02 -9.6841110072560610e+01 -6.8952957303961480e+00 9.8789736990907233e+00 -4.2701363825397443e+01 run_forces: ! |2 - 1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01 - 2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00 - 3 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1.3119964300694386e+01 3.1795412792232600e+00 - 17 4.9397320214753666e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 - 18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00 - 19 -5.5501142419161198e-01 -3.6536974680883894e-01 -6.5214259764683702e-01 - 20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00 - 21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00 - 22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00 - 23 3.7655233007200954e+00 2.1611932263010072e+00 -1.1153290743234341e+00 - 24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00 - 25 -9.7142716248066847e+00 1.3432566023937711e+00 -8.1922635057575697e+00 - 26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01 - 27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00 - 28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00 - 29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01 + 1 -5.8451344392117903e+00 -3.7483121056583308e+01 -2.7706589128026593e+01 + 2 -9.4646964300589218e+00 -7.8058897743403310e+00 1.1098831258492048e+01 + 3 3.1889039019065802e+01 2.7470464568265260e+01 -7.0188708349998414e+00 + 4 5.1779914557247793e+00 -1.4445033112349415e+00 3.6828852172452882e+00 + 5 -1.2141678843519697e+00 -1.8679023680301776e+00 6.1991888977996652e+00 + 6 -3.0808225922758375e+01 2.8638301737946620e+01 1.1798499743290431e+00 + 7 -2.0604913134031413e-01 1.0570940933192909e+00 5.2566880299497605e+00 + 8 1.2586545354340217e+01 -1.2400605739950663e+01 3.3101406401195796e+00 + 9 6.8844852713521576e-01 7.3814156375972728e-01 3.0433919394272086e+00 + 10 6.2881142290906169e+00 -3.0133124660763646e+00 9.4852680879302778e+00 + 11 -1.9539370655406080e-01 -4.8396221849304788e-01 -7.9389778187071658e-01 + 12 5.3016516939945593e+00 3.1848574584388780e+00 -3.1681386691111046e+00 + 13 -1.1614964074139955e+01 4.5711530408492305e+00 2.1568150395552721e-01 + 14 3.2149959555616299e+00 -6.4233206740465520e-01 8.3354242585476523e+00 + 15 2.7574103217723872e-01 -9.8043293853934355e+00 -3.5141694222368298e+00 + 16 -1.8568784275898512e+01 1.8015479832165042e+01 2.3561673238860799e+01 + 17 1.2494888597223838e+01 -8.7295339072371263e+00 -3.3167357210411765e+01 + 18 -7.0990354207248965e+00 -2.4743922643292127e+00 -1.7824398936158808e+01 + 19 1.2019842510974426e+01 7.7105128268765863e+00 1.4523712108140716e+01 + 20 -4.9208070902495296e+00 -5.2361205625473737e+00 3.3006868280180934e+00 + 21 -1.8548628650936454e+00 2.7467524264233190e-01 -6.7601469408608637e+00 + 22 3.9136757840658896e+00 9.5561415744893574e-01 6.1181929861625557e+00 + 23 -2.0588129189722442e+00 -1.2302894000912676e+00 6.4195395469830796e-01 + 24 -5.7681973234151016e+00 2.0209144998428621e+00 -5.2864044021509304e+00 + 25 6.3696975292210603e+00 -1.0109756418052127e+00 5.3564043759400661e+00 + 26 -6.0150020580595820e-01 -1.0099388580376494e+00 -6.9999973789135403e-02 + 27 6.8467535469189329e+00 5.7500299184191963e+00 2.2775780974493118e+00 + 28 -1.3929430925485637e+00 5.9772788540469313e-01 -9.4056106886526847e-01 + 29 -5.4538104543703696e+00 -6.3477578038238898e+00 -1.3370170285840433e+00 ... diff --git a/unittest/force-styles/tests/bond-zero.yaml b/unittest/force-styles/tests/bond-zero.yaml index e7e71cf884..9c87712465 100644 --- a/unittest/force-styles/tests/bond-zero.yaml +++ b/unittest/force-styles/tests/bond-zero.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:34 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml index 99ffda3dea..bc20d66151 100644 --- a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 20:56:35 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:39 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml index ab7acf03f3..50b9de0c46 100644 --- a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 20:56:35 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:39 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml index e4da0e5953..5495e5191d 100644 --- a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 20:59:48 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml index 6971524c1b..d374c73a92 100644 --- a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 20:59:48 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-drag.yaml b/unittest/force-styles/tests/fix-timestep-drag.yaml index 21278ec222..9b5791f55b 100644 --- a/unittest/force-styles/tests/fix-timestep-drag.yaml +++ b/unittest/force-styles/tests/fix-timestep-drag.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:19:50 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml index 9c71d92e9f..394af87faa 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:58:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml index abe26b057e..f45b6c05c9 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:58:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml index f30e173de7..94137f59b8 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:58:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-heat.yaml b/unittest/force-styles/tests/fix-timestep-heat.yaml index a5ecba4dd4..bfd51fb2a9 100644 --- a/unittest/force-styles/tests/fix-timestep-heat.yaml +++ b/unittest/force-styles/tests/fix-timestep-heat.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 11:33:32 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-heat_region.yaml b/unittest/force-styles/tests/fix-timestep-heat_region.yaml index 23d39e93fe..1439af67ad 100644 --- a/unittest/force-styles/tests/fix-timestep-heat_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-heat_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 11:33:32 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-lineforce.yaml b/unittest/force-styles/tests/fix-timestep-lineforce.yaml index e9a9a4939d..31ce0a5ef3 100644 --- a/unittest/force-styles/tests/fix-timestep-lineforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-lineforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 07:00:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-momentum.yaml b/unittest/force-styles/tests/fix-timestep-momentum.yaml index 5b82c54496..afaf4a3e29 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Wed Aug 19 14:56:05 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml index f568a9b082..7946b82f71 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Wed Aug 19 15:06:58 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nph.yaml b/unittest/force-styles/tests/fix-timestep-nph.yaml index 51c80756ef..0eb8716aaf 100644 --- a/unittest/force-styles/tests/fix-timestep-nph.yaml +++ b/unittest/force-styles/tests/fix-timestep-nph.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml index 7cbaae5630..3f71f8d87b 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 2e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml index 7dceafc1fe..365b01c29e 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml index 337b3d94e1..b4093b7a3d 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nve.yaml b/unittest/force-styles/tests/fix-timestep-nve.yaml index 3b564d51ff..8626163bd3 100644 --- a/unittest/force-styles/tests/fix-timestep-nve.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:40 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml index b95f4a9846..56f9873ddd 100644 --- a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Wed Aug 19 14:50:41 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml index 7a4bff0af7..7bb02e7873 100644 --- a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:57:37 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nvt.yaml b/unittest/force-styles/tests/fix-timestep-nvt.yaml index ae16f9fbe8..58eeee64d0 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml index 66c92c6fc5..4fcef41f5b 100644 --- a/unittest/force-styles/tests/fix-timestep-oneway.yaml +++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 11:37:30 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-planeforce.yaml b/unittest/force-styles/tests/fix-timestep-planeforce.yaml index 828a122a15..836c440d60 100644 --- a/unittest/force-styles/tests/fix-timestep-planeforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-planeforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:59:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml index 891dc43555..975d31692e 100644 --- a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:44:09 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml index c461fdaf53..527086e59a 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml index c23857f652..1d6daa0039 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-restrain.yaml b/unittest/force-styles/tests/fix-timestep-restrain.yaml index a3c3ad8772..b504554484 100644 --- a/unittest/force-styles/tests/fix-timestep-restrain.yaml +++ b/unittest/force-styles/tests/fix-timestep-restrain.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 15:29:32 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml index a252c9ae16..a911989c25 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml index 18ac7ea4e7..0ecc6afe1b 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml index 1a495a93c2..d1d1e9492d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:36:31 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml index 7125961425..84b1d84927 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:02:05 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml index a3071c0b72..7844d7fcb7 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:08:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml index 4c7eeb1b24..8409597e0b 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:48:20 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml index 189d490e87..466f5ac5fb 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:08:15 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:41 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml index d61dfb0138..b11626104d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:29:53 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml index 8d484c2d42..733ae4bed0 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:29:53 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml index 123acf5591..19416939d5 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:29:53 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml index 08faeed503..799e039bae 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:37:07 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml index 4d5a8b6a41..d2950b829d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:48:20 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml index cf5a8ee79b..5a500df244 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 10:08:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml index ab37c9ac6a..630cc3424d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml index d9f5274872..d729cd77bc 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 09:37:07 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml index 72379e29cb..0c55c7a872 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:16 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml index e6e22e9929..d1996c73fa 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 15:15:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml index 8f85b9bda5..71e96365db 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:31:40 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml index 7b8b7d89f1..e2cc5cb36f 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml index f36b1dc90e..70e70215cc 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml index 6f9a04ad7b..3b2858ba00 100644 --- a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml +++ b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:09:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml index 38c4318ed3..f25b7b0334 100644 --- a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml +++ b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:09:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml index a29f2d6b03..c151352548 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 14:12:59 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:42 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml index 3d436c97b5..66588fefaf 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 12:11:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml index 5122562409..fbd7e9d879 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:28:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_self.yaml b/unittest/force-styles/tests/fix-timestep-spring_self.yaml index 2741e0b903..0e8e85516b 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_self.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_self.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 13:49:05 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml index 1451452a90..bdb2cad1d4 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 12:11:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml index d085588c4d..8b05abe90f 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 07:12:16 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml index 8f37770a9f..63940d626c 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 14:54:04 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml index ddd1846f43..02592f100c 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 14:53:58 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml index 71146a43bc..0df32c851f 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 12:17:59 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml index 36ed8a8a36..0f822964ac 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sun Aug 9 16:30:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml index 4228a1932f..db63a76786 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:39:07 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml index 5fc5e28caf..71b1498ac5 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:37:32 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml index bbe201a024..7fa620fae3 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:36:00 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml index d3be3cd117..65f82f8a80 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 15:41:18 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:43 202 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/in.airebo b/unittest/force-styles/tests/in.airebo index d7d6f86f96..5c8d31e693 100644 --- a/unittest/force-styles/tests/in.airebo +++ b/unittest/force-styles/tests/in.airebo @@ -8,8 +8,8 @@ variable pair_style index 'zero 8.0' atom_style atomic atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.0005 units ${units} +timestep 0.0005 newton ${newton_pair} ${newton_bond} pair_style ${pair_style} diff --git a/unittest/force-styles/tests/in.colloid b/unittest/force-styles/tests/in.colloid index d03cfeb1b3..14b301eac9 100644 --- a/unittest/force-styles/tests/in.colloid +++ b/unittest/force-styles/tests/in.colloid @@ -9,8 +9,8 @@ variable pair_style index 'zero 8.0' atom_style ${atom_style} atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.01 units ${units} +timestep 0.01 newton ${newton_pair} ${newton_bond} region box block 0 1 0 1 0 1 diff --git a/unittest/force-styles/tests/in.fourmol b/unittest/force-styles/tests/in.fourmol index ca605cac92..37c1d92a0a 100644 --- a/unittest/force-styles/tests/in.fourmol +++ b/unittest/force-styles/tests/in.fourmol @@ -16,8 +16,8 @@ variable t_target index 100.0 atom_style full atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.1 units ${units} +timestep 0.1 newton ${newton_pair} ${newton_bond} special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor} diff --git a/unittest/force-styles/tests/in.manybody b/unittest/force-styles/tests/in.manybody index b26936784b..202c9d0974 100644 --- a/unittest/force-styles/tests/in.manybody +++ b/unittest/force-styles/tests/in.manybody @@ -8,8 +8,8 @@ variable pair_style index 'zero 8.0' atom_style atomic atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.0001 units ${units} +timestep 0.0001 newton ${newton_pair} ${newton_bond} pair_style ${pair_style} diff --git a/unittest/force-styles/tests/in.manybody-charge b/unittest/force-styles/tests/in.manybody-charge index f9ca8816f0..f03d9927d2 100644 --- a/unittest/force-styles/tests/in.manybody-charge +++ b/unittest/force-styles/tests/in.manybody-charge @@ -8,8 +8,8 @@ variable pair_style index 'zero 8.0' atom_style charge atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.0001 units ${units} +timestep 0.0001 newton ${newton_pair} ${newton_bond} pair_style ${pair_style} diff --git a/unittest/force-styles/tests/in.metal b/unittest/force-styles/tests/in.metal index 6cf1dfc45e..71b345b4d1 100644 --- a/unittest/force-styles/tests/in.metal +++ b/unittest/force-styles/tests/in.metal @@ -8,8 +8,8 @@ variable pair_style index 'zero 8.0' atom_style atomic atom_modify map array neigh_modify delay 2 every 2 check no -timestep 0.0001 units ${units} +timestep 0.0001 newton ${newton_pair} ${newton_bond} pair_style ${pair_style} diff --git a/unittest/force-styles/tests/kspace-ewald.yaml b/unittest/force-styles/tests/kspace-ewald.yaml index 300c7086b5..b0c9e46000 100644 --- a/unittest/force-styles/tests/kspace-ewald.yaml +++ b/unittest/force-styles/tests/kspace-ewald.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -58,33 +58,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0867482734735914e-01 8.3574364736602638e-02 2.3859366585165909e-01 - 2 2.0274903616148196e-01 -2.8569598893839182e-01 -1.4769032550284392e-01 - 3 -3.4147604853950062e-02 -9.1090627204342915e-03 2.1035912070905265e-02 - 4 1.6406845115729854e-01 2.7543539883769418e-02 -8.1678227354518865e-02 - 5 1.5795249062185149e-01 7.5138560194176501e-02 -4.3111401163038729e-02 - 6 5.5863364748987443e-01 4.1079611179920561e-01 -7.0858771647783991e-01 - 7 -3.4237649725585267e-01 -4.0311543472850014e-01 4.1426662722349883e-01 - 8 -1.2874171503181930e-01 -6.1355649693097880e-01 3.7351123939364295e-01 - 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a/unittest/force-styles/tests/kspace-ewald_disp.yaml +++ b/unittest/force-styles/tests/kspace-ewald_disp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 5e-12 prerequisites: ! | atom full @@ -61,33 +61,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -1.4970266486362649e-01 3.4372403672876202e-02 -6.5598363251004863e-02 - 2 3.7999520337955200e-02 -6.4313758942463967e-02 6.5390226490930597e-02 - 3 -9.4699042180547335e-03 -1.4347533114199436e-03 -1.8680749006597026e-03 - 4 5.2770066475408009e-02 6.8071164226195359e-03 6.7183443764792031e-03 - 5 5.0741597149159795e-02 9.7173202717016783e-03 8.1934681538241190e-03 - 6 1.1720787447852149e-01 7.5943383913413778e-02 6.9069604251686983e-02 - 7 -6.2265418927775130e-02 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a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml index c0ddcf9d25..d18f965aba 100644 --- a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml +++ b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Mon Aug 3 23:14:07 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -60,33 +60,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0922198207275216e-01 8.3299374769207374e-02 0.0000000000000000e+00 - 2 2.0313997125119648e-01 -2.8559662507968914e-01 0.0000000000000000e+00 - 3 -3.4169529669450076e-02 -9.1320476095310878e-03 0.0000000000000000e+00 - 4 1.6415735470196405e-01 2.7630906100053938e-02 0.0000000000000000e+00 - 5 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a/unittest/force-styles/tests/kspace-msm.yaml +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:35 202 epsilon: 5e-11 prerequisites: ! | atom full @@ -57,33 +57,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -1.2074180601843908e-01 2.3119965975574454e-02 -1.1855151386610419e-01 - 2 2.4443448954388814e-02 -3.8871920428097999e-02 9.9786657535481771e-02 - 3 -8.1103385046785870e-03 -4.4038690641984909e-04 -5.1479708255539221e-03 - 4 4.7356392723137478e-02 5.3496606673623824e-03 2.0930641412981482e-02 - 5 4.3722499283368813e-02 2.9084411025684402e-03 1.7532314875818043e-02 - 6 8.6205325437296670e-02 3.1132151345670982e-02 1.6403496748115701e-01 - 7 -4.8367922084493462e-02 -5.0733818464368745e-02 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7fbc2b5c8a..835b6dfe25 100644 --- a/unittest/force-styles/tests/kspace-msm_cg.yaml +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 5e-11 prerequisites: ! | atom full @@ -61,26 +61,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 3.1582134727843630e-02 1.0525330639053641e-01 -3.2324460322267601e-02 - 2 -6.6160643538094296e-02 -1.0356331082127954e-01 5.4961017474437220e-02 - 3 -4.9048984755960159e-04 -9.5676672574722217e-05 -1.7527134572584472e-03 - 4 1.9881095034657546e-02 -4.7850819868125536e-03 1.1570748473501674e-02 - 5 8.2802936115708350e-03 5.8888427269479663e-03 -1.9943351711580902e-03 - 6 -1.2299386501469985e-01 1.0840561812473495e-01 7.5394678802347931e-02 - 7 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b/unittest/force-styles/tests/kspace-pppm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -56,33 +56,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0900177524332380e-01 8.3541312360770559e-02 2.3847626933913957e-01 - 2 2.0293760437213748e-01 -2.8570861986354196e-01 -1.4764907529922344e-01 - 3 -3.4158170718364404e-02 -9.1103261103567309e-03 2.1028676255224140e-02 - 4 1.6407381836362508e-01 2.7543938443804754e-02 -8.1661581263582694e-02 - 5 1.5799678256598612e-01 7.5131693181657300e-02 -4.3093731729494773e-02 - 6 5.5884729319027959e-01 4.1070142887655381e-01 -7.0845348552640675e-01 - 7 -3.4252252488516066e-01 -4.0296980848156633e-01 4.1421689597710110e-01 - 8 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100644 --- a/unittest/force-styles/tests/kspace-pppm_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_ad.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 6 21:47:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -57,33 +57,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -1.8834250898963276e-01 6.6657076406123394e-02 -2.8423653472418250e-02 - 2 5.0923071028935410e-02 -9.0650511069806081e-02 6.0396122279250133e-02 - 3 -1.2758684306909423e-02 -1.6199659088781395e-03 3.1382046012833895e-05 - 4 6.8052317652903524e-02 8.0871934574719348e-03 5.8783186265100329e-04 - 5 6.6433085284026569e-02 1.2674987427638911e-02 1.4507122141459376e-03 - 6 1.5195556646802180e-01 9.4313651396653084e-02 4.6281834183838161e-02 - 7 -9.6734515351225833e-02 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b/unittest/force-styles/tests/kspace-pppm_cg.yaml index 77e85ef771..fd892d044e 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:30 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -60,26 +60,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01 - 2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02 - 3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02 - 4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02 - 5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02 - 6 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603edc9401..a8c1b364e7 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 6 21:48:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -61,26 +61,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -2.0387329742678935e-02 1.3093485626198467e-01 4.4941845234883940e-02 - 2 -4.7190224794547327e-02 -1.3591566011769315e-01 3.4874814664466743e-02 - 3 -4.1211083826759969e-03 -8.4396978751134918e-04 1.7553081065953371e-03 - 4 4.2824292713787238e-02 -5.6946135413426290e-03 2.4590868069811534e-03 - 5 2.3458478045016443e-02 1.0696770181014904e-02 -1.7448455829307621e-02 - 6 -1.2354294993678852e-01 1.7625775426118406e-01 5.4611471808742741e-04 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a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:30 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:36 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -62,26 +62,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01 - 2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02 - 3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02 - 4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02 - 5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02 - 6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01 - 7 7.1172361943358894e-02 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b/unittest/force-styles/tests/kspace-pppm_disp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:30 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:37 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -66,33 +66,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.1093461453486078e-01 8.4815022085316411e-02 2.4050143047391384e-01 - 2 2.0269474561523398e-01 -2.8606588239794262e-01 -1.4735225596995874e-01 - 3 -3.4234048104384122e-02 -9.1015874713007566e-03 2.1083404416076503e-02 - 4 1.6438373502530670e-01 2.7441940405301860e-02 -8.1615371503182793e-02 - 5 1.5842516917697239e-01 7.5103990528938042e-02 -4.3424984281193048e-02 - 6 5.5941228676199561e-01 4.1221869441491793e-01 -7.0564176413559632e-01 - 7 -3.4274893263470213e-01 -4.0528059127777827e-01 4.1318096483327071e-01 - 8 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a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml index 79264c45bb..6c441a3df8 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 23:05:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:38 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -67,33 +67,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 6.9638112975627505e-11 -6.2952655433984510e-11 -1.7520579341404558e-11 - 2 7.5441280063952564e-13 -1.1565278235052112e-12 1.5428964869214424e-13 - 3 3.9495752841065062e-11 -1.9092781431624742e-11 -1.4273797798954887e-13 - 4 1.5925753071119834e-12 -7.5018590838065349e-13 4.0694176768714727e-13 - 5 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-1.1725081023617520e-12 + 29 1.5219277223773167e-12 1.1846744314415508e-12 -1.4012823370428947e-12 ... diff --git a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml index f258248944..bd7fe74594 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 20 23:05:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:38 202 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml index 5aa5a05ba5..d713c813e9 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:30 202 +lammps_version: 24 Aug 2020 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a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml index 95cee4cef0..c38767f900 100644 --- a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Mon Aug 3 23:27:35 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:39 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -58,33 +58,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0888488962950285e-01 8.3430404180325907e-02 2.3883070350075583e-01 - 2 2.0290231222263222e-01 -2.8552521628160221e-01 -1.4795322214007761e-01 - 3 -3.4147227596864727e-02 -9.1044423234983921e-03 2.1050772312966981e-02 - 4 1.6403639693437871e-01 2.7510909903057143e-02 -8.1700222473303191e-02 - 5 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5.3820268912067859e-01 + 29 4.1232210756742665e-01 -8.0561147447049097e-01 4.4052298379611776e-01 ... diff --git a/unittest/force-styles/tests/kspace-pppm_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_tiled.yaml index b4796b6c27..769826d7c6 100644 --- a/unittest/force-styles/tests/kspace-pppm_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:39 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -58,33 +58,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0900177524332380e-01 8.3541312360770559e-02 2.3847626933913957e-01 - 2 2.0293760437213748e-01 -2.8570861986354196e-01 -1.4764907529922344e-01 - 3 -3.4158170718364404e-02 -9.1103261103567309e-03 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epsilon: 7.5e-14 prerequisites: ! | atom full @@ -57,33 +57,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.0843742364990996e-01 8.3569106126126350e-02 2.3869004681808798e-01 - 2 2.0260518935158200e-01 -2.8566793801959689e-01 -1.4775769810701245e-01 - 3 -3.4139505427391567e-02 -9.1102369058085123e-03 2.1040845653368005e-02 - 4 1.6406465791494448e-01 2.7545164595545651e-02 -8.1691792626280776e-02 - 5 1.5791593796909401e-01 7.5144624449178840e-02 -4.3123965421254067e-02 - 6 5.5851312864985392e-01 4.1077224620909003e-01 -7.0875889426565009e-01 - 7 -3.4227897192321832e-01 -4.0312831620871242e-01 4.1430278385622954e-01 - 8 -1.2878261710692060e-01 -6.1348587718341163e-01 3.7365470261675804e-01 - 9 1.7193713863996088e-01 3.1551266606826278e-01 2.9126082239639601e-02 - 10 -5.3361619011826684e-02 1.1160136482188633e-01 -1.9064467709022512e-02 - 11 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5.3431825160127544e-01 -1.1583910013508996e+00 + 22 -2.9426290836677188e-01 -1.1880721427183608e-01 5.8111657571959252e-01 + 23 -2.8797276848378678e-01 -2.8929210441348968e-01 5.5401068545107957e-01 + 24 6.3838616015083324e-02 1.7396164528887272e+00 -2.7687602390001659e-01 + 25 1.2853115224893416e-01 -7.0231012813830562e-01 2.2478443758057515e-01 + 26 -2.2238181734170709e-01 -9.7219755560364440e-01 7.3591409204545669e-02 + 27 -8.6007440151399339e-01 1.6504670743228838e+00 -9.3258391780908345e-01 + 28 5.7153652856597648e-01 -9.1721425493233788e-01 5.3832873054347319e-01 + 29 4.1199104864548836e-01 -8.0567174268399810e-01 4.4059870980970373e-01 ... diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index 57c71a6325..7a751b4be2 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 5e-06 prerequisites: ! | pair airebo @@ -67,57 +67,57 @@ init_forces: ! |2 46 -6.4059561000704031e-04 1.5796469864722801e-02 8.7781880557686095e-03 47 1.5239882999050557e-02 -3.1268760745643753e-03 1.8994686979097005e-02 48 9.4124555469617685e-04 2.8313380234794853e-02 1.4160015571855478e-02 -run_vdwl: -184.686733268654 +run_vdwl: -184.909469169338 run_coul: 0 run_stress: ! |- - -8.3410051971885424e-01 1.3625323642932721e+00 4.1461501508495013e+00 8.6688227256219996e-01 1.5565717748380517e-01 1.4790555833058188e+00 + -1.7004513060135343e-01 8.3214504293749170e-01 5.8484143488625218e-01 1.5625759760276972e-01 -6.3405563108599003e-02 1.1836497162460788e+00 run_forces: ! |2 - 1 -2.7566525107809318e-02 -1.8961404924034975e-01 5.5232231950330789e-03 - 2 -1.2758309231200282e-01 -1.9769482352839155e-02 -6.3019726921142868e-02 - 3 7.6250703896397640e-02 -8.9398464495202608e-03 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-7.4005003536808084e-02 + 48 7.6590028431596610e-02 -1.0075148849111834e-01 8.4854331694748888e-02 ... diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index 30fe7fde4e..02a2d2e1aa 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:27 202 epsilon: 1e-07 prerequisites: ! | pair airebo @@ -67,57 +67,57 @@ init_forces: ! |2 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02 -run_vdwl: -185.084340567887 +run_vdwl: -184.987048108923 run_coul: 0 run_stress: ! |- - -1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01 + -4.3376938809685628e-01 9.4641522574347858e-01 -1.4056170063304145e+00 1.9738399077051577e-01 -1.3923958411780546e-01 6.7259467679991358e-01 run_forces: ! |2 - 1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01 - 2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01 - 3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01 - 4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01 - 5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02 - 6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02 - 7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01 - 8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02 - 9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01 - 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 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3.0555844664782117e-02 7.1728281143000561e-02 + 42 -1.7669879209682382e-02 8.6630067769811026e-02 -5.0020702061193578e-02 + 43 -3.7797768657418890e-01 1.0463358132473431e-01 -5.1581326126599714e-02 + 44 -2.3041892640140033e-03 -6.8086619716243857e-03 -5.2973949593809189e-03 + 45 2.7224826465178009e-01 -3.7375390673382691e-02 -2.2512012997494169e-02 + 46 -1.3917041763515384e-01 -1.1656207286199401e-01 1.0756484530380758e-01 + 47 2.1683596222942297e-01 1.1575350510095996e-01 -1.0659093417774149e-01 + 48 1.2437243247491070e-01 -6.6902477176977559e-02 1.2827880383777929e-01 ... diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index e5d4a97ec1..6942328f42 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:22 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:28 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -67,57 +67,57 @@ init_forces: ! |2 46 -1.2686955525069661e-02 1.5757428775066942e-02 7.5875168576671499e-03 47 1.3552850486712849e-02 -1.4399850633487542e-03 1.9372348907855261e-02 48 -3.5635040678223824e-02 1.8069673365221146e-02 4.9559034910065504e-02 -run_vdwl: -184.884287638713 +run_vdwl: -184.906187675512 run_coul: 0 run_stress: ! |- - -1.7553297389663807e+00 -2.0601635049893026e+00 -1.2914715105335668e+00 -1.2164852300255997e-01 -4.6612665537491982e-01 -1.7584106513907777e-01 + -7.3880100944953520e-01 -6.6034554071388640e-01 -1.3687882641804252e+00 -1.9309013048921472e-01 -3.0339410967612923e-01 4.5698202536312321e-01 run_forces: ! |2 - 1 -4.7056658298582076e-04 -1.4634222942799394e-01 -3.1706476526805027e-01 - 2 -1.3535142579879833e-01 -3.4314289056189752e-02 -1.0367582735591681e-01 - 3 6.8650003463217715e-02 -8.3697069795512120e-03 9.6833809476059018e-02 - 4 4.2071591222775861e-01 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-1.3216379429130931e-02 1.1924495711024556e-01 2.8719019892043222e-02 + 23 1.4117987992248374e-02 -1.2556191241169213e-02 -6.6106435719293158e-02 + 24 -4.9821487711166533e-02 -3.8305367447710133e-02 -8.7825787316056073e-02 + 25 -3.8200055719523111e-02 4.9531824354558392e-02 5.8874184938536939e-02 + 26 -8.6123273768183087e-02 -9.0662134700946792e-02 3.3164146911875560e-02 + 27 3.3641096961341592e-02 -4.8374916063604279e-02 -4.7450081300379400e-02 + 28 -1.2023716113111672e-01 1.2655023140996682e-01 -1.3476486418909092e-01 + 29 8.0835690740263838e-02 -8.6294658700405244e-02 -1.0225704538469847e-02 + 30 1.5065885897513712e-01 -1.2284569368330328e-01 8.4947888101663260e-02 + 31 1.6409303465179929e-02 -2.7070477304714680e-02 3.8844622222190170e-03 + 32 -1.2830315127740369e-01 5.5395533537955260e-02 -4.3188347175822955e-02 + 33 1.4736762103801157e-01 3.1372820968005373e-02 -7.0514285623934636e-02 + 34 1.4765342770363085e-01 8.9181965944806901e-02 -7.9623029153964922e-03 + 35 -1.1103266750654081e-01 2.7614132689766018e-02 1.4772946164377335e-01 + 36 -4.7367059171251974e-02 -5.0644345354705030e-02 -6.7018500502852824e-02 + 37 -4.7377343996754939e-01 2.0491554368492215e-02 9.4362881263611739e-02 + 38 1.3584670381198996e-01 -6.4204709478775809e-02 -5.9835825708327198e-02 + 39 1.2866358813292392e-01 8.9255092923612167e-02 1.5720420489056489e-02 + 40 2.1774482611397211e-01 -4.8504221385642733e-02 -1.0335143406431488e-01 + 41 -8.0271942001259478e-02 -5.8665795487249713e-02 5.3296937810186767e-02 + 42 -5.6780166755342538e-02 5.9800285303330571e-02 -3.3553243097039449e-02 + 43 -4.4730880389237823e-02 -1.2502890976017672e-01 -7.4338829542638346e-02 + 44 4.9561880697838664e-03 -5.5983339983018644e-03 -9.3875494955380830e-03 + 45 1.0836755556594711e-01 9.6801731956160320e-02 -1.2943255755944332e-04 + 46 -2.1850316173635270e-01 8.1151781553099017e-02 7.5426340303164321e-02 + 47 2.2504462197164751e-01 7.6008991017816482e-02 -7.2025553058029768e-02 + 48 4.6156174629442832e-02 -1.1441040925658175e-01 1.1203552874765967e-01 ... diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 50325ee197..93c8a77e31 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:23 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:28 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -67,57 +67,57 @@ init_forces: ! |2 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02 -run_vdwl: -185.084340567887 +run_vdwl: -184.987048108923 run_coul: 0 run_stress: ! |- - -1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01 + -4.3376938809685628e-01 9.4641522574347858e-01 -1.4056170063304145e+00 1.9738399077051577e-01 -1.3923958411780546e-01 6.7259467679991358e-01 run_forces: ! |2 - 1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01 - 2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01 - 3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01 - 4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01 - 5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02 - 6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02 - 7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01 - 8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02 - 9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01 - 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 - 11 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-1.4983157541097120e-01 -2.4999105515527864e-02 -1.4517022239602428e-01 + 3 7.5494114617980390e-02 1.4829984678192659e-02 4.9931554804602873e-02 + 4 3.2740853805722142e-01 8.3458722929667217e-02 2.7543952004115502e-01 + 5 -1.9483782743148459e-01 -1.5477165407738652e-01 -3.3868461577429287e-02 + 6 -1.6278402138094014e-01 1.0697502492555483e-01 7.9793040331912368e-02 + 7 -4.1119389228829667e-01 -1.0519733293315172e+00 -5.4952029933065838e-01 + 8 1.0958835343001930e-01 -7.7678442462337363e-02 5.5535531282736219e-03 + 9 6.1445090932611135e-03 3.8682720223998102e-04 1.7059370105667387e-01 + 10 -1.4415854930117872e-01 2.5022809566917303e-01 -3.1449593038988721e-01 + 11 2.5053201952732079e-01 1.0860926259259365e+00 6.7601041505941095e-01 + 12 1.1619019661903532e-01 -1.0458636436547192e-01 1.2399196477525870e-01 + 13 5.0917314290596816e-02 -2.9890652976649884e-01 1.5478234648483979e-01 + 14 -1.6940161871730669e-01 2.7266148178867022e-02 -1.2173671833459808e-01 + 15 1.2225177875112098e-01 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-4.3176802099098632e-02 -1.4767051611900592e-01 + 29 5.5450648189035674e-02 -5.1511108071291778e-02 -5.9669129258305365e-02 + 30 1.4556963947523718e-01 -4.9734244896982194e-02 1.2306647494181694e-01 + 31 2.1894622024938970e-02 9.7681729228914521e-02 1.7302911324700165e-01 + 32 -1.3101018176376950e-01 5.7931454653965542e-03 -9.8649686980188986e-02 + 33 1.3866542372408736e-01 -8.3087160454619058e-03 -1.1019783085522313e-01 + 34 1.7504748729845210e-01 9.0389882121422099e-02 -1.2511805193457917e-02 + 35 -8.4939500555612918e-02 2.7275160800394844e-02 1.5240922922911493e-01 + 36 -5.8985106331305603e-02 -5.2914675831593552e-02 -6.9656071171885270e-02 + 37 -5.6583778390923878e-01 1.3828981949338270e-01 9.5393732903579220e-02 + 38 1.2591665112704686e-01 -6.9464714066462402e-02 -3.0490770808320078e-02 + 39 1.4582739651194424e-01 3.5359225199400546e-02 -6.4986186224247344e-03 + 40 3.3861541241575083e-01 -2.2091738877425343e-01 -1.3527129839439234e-01 + 41 -1.2316035208259188e-01 3.0555844664782117e-02 7.1728281143000561e-02 + 42 -1.7669879209682382e-02 8.6630067769811026e-02 -5.0020702061193578e-02 + 43 -3.7797768657418890e-01 1.0463358132473431e-01 -5.1581326126599714e-02 + 44 -2.3041892640140033e-03 -6.8086619716243857e-03 -5.2973949593809189e-03 + 45 2.7224826465178009e-01 -3.7375390673382691e-02 -2.2512012997494169e-02 + 46 -1.3917041763515384e-01 -1.1656207286199401e-01 1.0756484530380758e-01 + 47 2.1683596222942297e-01 1.1575350510095996e-01 -1.0659093417774149e-01 + 48 1.2437243247491070e-01 -6.6902477176977559e-02 1.2827880383777929e-01 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 14ed8865a0..96d1c5c8f8 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:23 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:28 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -85,73 +85,73 @@ init_forces: ! |2 62 -3.4726169504324123e+00 5.2740847068077086e+00 -2.8158025997879781e+00 63 9.0442902049721958e+00 -1.4095410747099721e+00 -3.3538816791526131e+00 64 5.7753579488954081e+00 5.6893699286631358e+00 6.1188593857076974e+00 -run_vdwl: 328.12039190566 -run_coul: -363.312225096902 +run_vdwl: 339.667803109578 +run_coul: -368.178518530181 run_stress: ! |2- - 2.8230013128814915e+02 2.8656131447460984e+02 2.9181631824346204e+02 -1.1936544781278243e+01 5.4258103085030932e+01 1.0743049228637322e+01 + 2.9647077096651941e+02 3.0024197785852289e+02 3.0553181737843363e+02 -1.3964698314088370e+01 6.2554353557579624e+01 7.5549419793671859e+00 run_forces: ! |2 - 1 1.2094006584471133e+00 1.4972012980182414e+00 -1.3966614118871765e+00 - 2 -5.5075765243395516e+00 -1.1490755696913171e+00 -1.2010272822402699e+00 - 3 5.6280893116800612e-01 3.3807783301019096e+00 -3.8927085897114910e-01 - 4 1.6449866941055584e+00 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3.7547819992001958e+00 5.5227523321764360e-01 1.0948274658191739e+00 + 59 4.8388618290346219e+00 8.6992073730477193e-01 -2.9595235978355734e+00 + 60 -3.0285027354561045e+00 -5.5670092439760976e+00 -3.9776833759043360e+00 + 61 -1.4978056968277800e+00 3.0694058985854147e+00 -1.9187643462989679e+00 + 62 -3.4577032802851959e+00 5.2617506290380360e+00 -2.8027654606912966e+00 + 63 9.0406900000777011e+00 -1.4351171401939544e+00 -3.3870292689615531e+00 + 64 5.8184132098339623e+00 5.7423399100254668e+00 6.1686683686654344e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 72a2351f5d..6fd21617af 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:29 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -85,73 +85,73 @@ init_forces: ! |2 62 -2.1820541673479572e+00 2.4884510598694281e+00 -1.7590338866984598e+00 63 3.7475032428567294e+00 -1.2789954722960686e+00 -1.6076519751193632e+00 64 3.0808261336511231e+00 3.1413604768568071e+00 3.1108884069467564e+00 -run_vdwl: 225.483123234619 -run_coul: -358.525864873204 +run_vdwl: 229.502663827596 +run_coul: -360.670693553116 run_stress: ! |2- - 9.2708340634004202e+01 9.4567250047602442e+01 9.3542392878203984e+01 -3.5188898428941879e+00 2.9172111770024983e+01 2.5838714184808751e+00 + 9.8282643974440674e+01 1.0000658818524373e+02 9.8120756462762017e+01 -4.8888999152522921e+00 3.2427091928416218e+01 5.0773982528491501e-01 run_forces: ! |2 - 1 5.2461464343452280e-02 6.3445874771083419e-02 -6.0047690872422295e-02 - 2 -1.7952445271246664e+00 -1.4218851239799628e+00 -1.1587702523913164e+00 - 3 5.5478781578872816e-01 1.0166262832007475e+00 -4.9270600194063685e-01 - 4 8.3608443721893311e-01 -2.9300301286855118e-01 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-3.3821985097785440e-01 + 58 3.1197778207099738e+00 -5.6734691274546134e-01 8.3076711070021192e-01 + 59 3.0037731396108400e+00 1.7218882459974920e+00 -2.6763368282898470e+00 + 60 -1.7379778045606658e+00 -4.6348831005074125e+00 -2.2082966045041963e+00 + 61 -1.6912233054390582e+00 1.8351370954506829e+00 -1.3654061896758822e+00 + 62 -2.1752941483507673e+00 2.4794801303294101e+00 -1.7529758471564298e+00 + 63 3.7479216341651256e+00 -1.2988740523529445e+00 -1.6303349634644779e+00 + 64 3.1086475916840350e+00 3.1727490910934155e+00 3.1416615902720926e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index 58de3040c3..7a088923d2 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:29 202 epsilon: 1e-12 prerequisites: ! | pair comb @@ -83,73 +83,73 @@ init_forces: ! |2 62 -3.1661341866163668e+00 3.0572378789319057e+00 -2.1766321256993351e+00 63 2.4681627533803421e+00 -4.3463718591241030e+00 -2.6890657263468221e-01 64 2.9466851841874400e+00 3.1594069934522051e+00 5.2240357776040334e+00 -run_vdwl: -278.64539237138 +run_vdwl: -275.783459965546 run_coul: 0 run_stress: ! |2- - 3.2603718810965603e+01 3.5156988145665579e+01 3.7681890976318726e+01 -5.5775632087859073e+00 2.2840452275450104e+01 2.0531486195056812e+00 + 3.8014765489615172e+01 4.0945069309188604e+01 4.3999047304618138e+01 -6.7428911902544897e+00 2.6683372066660386e+01 2.8012308731515625e+00 run_forces: ! |2 - 1 -5.5397306955905634e-01 2.5532121805668933e+00 1.0779428121145571e+00 - 2 -1.6205109647151392e+00 -1.0452678927072085e+00 -1.3123147689675791e+00 - 3 9.2492584410483392e-01 2.3258483169401423e-01 -8.7074914258129654e-01 - 4 -1.8809319959865389e+00 2.2889432632664413e+00 3.2415430923337407e-01 - 5 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a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml index 3a0cbc7d1d..7237a20a45 100644 --- a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sun Aug 23 06:09:41 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:29 202 epsilon: 1e-14 prerequisites: ! | pair edip/multi @@ -83,73 +83,73 @@ init_forces: ! |2 62 4.2423023573252649e+00 -4.2437011984036177e+00 3.6301121042163134e+00 63 -1.9168909212115635e+00 1.8588573169033795e-01 -5.3807119221021207e+00 64 3.9655634387022887e+00 4.8051691350629415e+00 -8.3823885520783463e+00 -run_vdwl: -177.241652310606 +run_vdwl: -163.995520403999 run_coul: 0 run_stress: ! |- - -5.5866961119628104e+02 -5.6202637175532345e+02 -5.7347040775767402e+02 1.3878175425837171e+01 -1.9305399809564843e+01 5.4211771437966604e+01 + 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a/unittest/force-styles/tests/manybody-pair-extep.yaml b/unittest/force-styles/tests/manybody-pair-extep.yaml index 2bc3ad35a7..424afc87a6 100644 --- a/unittest/force-styles/tests/manybody-pair-extep.yaml +++ b/unittest/force-styles/tests/manybody-pair-extep.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 09:00:37 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:29 202 epsilon: 5e-13 prerequisites: ! | pair extep @@ -83,73 +83,73 @@ init_forces: ! |2 62 1.6194631652095164e+00 -1.8915906665160171e+00 1.5968589798885620e+00 63 -4.2153728649170885e+00 3.4681853182576141e+00 4.9192624131836515e+00 64 -5.8791675102747618e+00 -6.4393494182844400e+00 -6.6208407800581917e+00 -run_vdwl: -16.8840416364271 +run_vdwl: -8.5008533235016 run_coul: 0 run_stress: ! |- - -1.3023969384493245e+02 -1.3580025778156107e+02 -1.4536894208589501e+02 1.0061876221810238e+01 -3.8457172367649790e+01 -3.0279819359183634e+01 + -9.8904571780486037e+01 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9.9183887806347073e+00 -5.6347580721105315e+00 + 61 -2.3450442005752041e+00 -1.4951116750045928e+01 -1.5191604011099302e-01 + 62 2.7804760686867165e+00 -9.5514677565673356e-01 1.1025937387010289e+00 + 63 -4.8323718129679634e+00 -4.0710662492308103e+00 -6.1247621298054309e+00 + 64 5.8547529245819279e+00 6.1121990928984378e+00 -9.3339793261539974e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml index 7d9fd2460d..508b5323a6 100644 --- a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:30 202 epsilon: 5e-13 prerequisites: ! | pair gw/zbl @@ -83,73 +83,73 @@ init_forces: ! |2 62 2.7519673193592538e+00 -9.9223209492059505e-01 1.1407621379187511e+00 63 -4.8143194318839724e+00 -4.0270585558397460e+00 -6.1213061124576491e+00 64 5.8092540975566473e+00 6.0819293431378529e+00 -9.3149006808172707e+00 -run_vdwl: -193.312853528059 +run_vdwl: -176.024782474281 run_coul: 0 run_stress: ! |- - -5.4066934275981271e+02 -5.3539692137349732e+02 -5.4571796355268998e+02 3.9788786808580205e+00 -2.5638457494512634e+00 5.1038720866332895e+01 + -5.8366556611633632e+02 -5.8423579984632795e+02 -5.9716226264864974e+02 -3.1815930970724891e+00 -2.0790710083930556e+01 6.6758711013558496e+01 run_forces: ! |2 - 1 -8.6277813837170996e+00 -3.6815356912781649e-01 -3.9567072357053927e+00 - 2 3.8589613255677695e+00 -1.2182274186588572e+01 1.2200874450581158e+00 - 3 1.3300307944456162e+00 2.3326301828716520e+00 -1.7282105813177813e+00 - 4 3.7859607366139292e+00 4.7662862010008389e-01 9.6619359571747268e+00 - 5 3.6065082281390186e+00 5.1669427242924169e+00 9.9870488236990909e+00 - 6 4.2244244544978597e+00 -6.1786033433086853e+00 4.4134659256902458e+00 - 7 -2.1046786080633120e+00 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-5.6347686784341882e+00 + 61 -2.3450443123063458e+00 -1.4951116527549770e+01 -1.5191618244594618e-01 + 62 2.7804743737913462e+00 -9.5514476279125082e-01 1.1025920230422281e+00 + 63 -4.8323683471656445e+00 -4.0710704006520100e+00 -6.1247664177534871e+00 + 64 5.8547623173001568e+00 6.1122094669060711e+00 -9.3339684329001660e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index c666afd3ae..bb818fd8ad 100644 --- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml +++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:30 202 epsilon: 7.5e-12 prerequisites: ! | pair lcbop @@ -83,73 +83,73 @@ init_forces: ! |2 62 1.6765145761367202e+00 -2.0782148288797191e+00 1.8091954116807478e+00 63 -9.5306462336143234e+00 7.7221239702292852e+00 1.1380605030752243e+01 64 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-7.1914822540410928e-01 2.3368052722469845e-01 + 64 1.4077559825934538e+00 1.8762031345701322e+00 1.0011271285792889e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml index a45d7a8f49..b2070e73ac 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:24 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:30 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -86,73 +86,73 @@ init_forces: ! |2 62 -6.2693637951458694e+00 5.5593866650560679e+00 -4.0417158962655781e+00 63 5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00 64 7.5837965251215369e+00 7.5954689486766096e+00 1.6804021764142011e+01 -run_vdwl: -489.468066110652 +run_vdwl: -473.666568306022 run_coul: 0 run_stress: ! |2- - 3.7167872895847819e+02 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7.6647749161376320e+00 7.7322248465188412e+00 1.6865884297614787e+01 ... diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml index e4719e6eb5..5b6303adcf 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:30 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -90,73 +90,73 @@ init_forces: ! |2 62 -2.7862663394350542e+00 2.5876139756856791e+00 -1.7815179130043122e+00 63 2.4339134295594302e+00 -3.1961735689987636e+00 -4.7891394265908094e-01 64 3.0382364587319710e+00 3.0430454898558588e+00 5.3416679902175384e+00 -run_vdwl: -187.654391839485 +run_vdwl: -185.37158003654 run_coul: 0 run_stress: ! |2- - 2.1286434186597302e+02 2.1516140376524692e+02 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3.1015018772904330e+00 5.3730513624445901e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml index bd33af6f16..270af90180 100644 --- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml +++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:31 202 epsilon: 1e-12 prerequisites: ! | pair nb3b/harmonic @@ -87,73 +87,73 @@ init_forces: ! |2 62 4.1476164742574909e+01 -9.7738882325904193e+00 2.2124574239200477e+01 63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -run_vdwl: 2496.16387090594 +run_vdwl: 2654.82171289438 run_coul: 0 run_stress: ! |- - -3.1050965336039717e+01 -6.3663930994023112e+01 9.4714896330062459e+01 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-lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:31 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -84,73 +84,73 @@ init_forces: ! |2 62 8.3847363183302388e+00 -7.9441779730970898e+00 -1.9428697652986431e+00 63 -6.4026447196181824e+00 -8.9658730208109318e+00 5.5791283935903966e+00 64 -5.7668345333930739e+00 -5.3444816699294773e+00 2.4892095494490190e+00 -run_vdwl: -144.992990349495 +run_vdwl: -111.143397432489 run_coul: 0 run_stress: ! |- - -3.1701076082952088e+01 -3.7656770030899871e+01 -5.4490422529108301e+01 -1.1611843352902998e+01 -1.9941609984748986e+01 5.8892703036043648e-01 + -1.6884876517198332e+01 6.5112126457917583e+01 -2.6558952316833775e+01 -3.7002428812831916e+01 -3.4760986882349549e+01 3.0465464452139759e+01 run_forces: ! |2 - 1 2.6001753980068312e+00 8.8453956044365452e+00 -9.8797166618993941e+00 - 2 4.7965777681525594e+00 3.1418955328442177e-01 -6.7264903627663886e-01 - 3 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-date_generated: Sun Jul 12 19:14:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:31 202 epsilon: 1e-11 prerequisites: ! | pair polymorphic @@ -84,73 +84,73 @@ init_forces: ! |2 62 6.4996283247232540e+00 -7.4637247642767051e+00 -5.0174108531675454e+00 63 -5.7071873855477513e+00 -9.3348074441081295e+00 6.5081800066406998e+00 64 -4.5601626990206690e+00 -4.5257272492649570e+00 3.5749156843886922e+00 -run_vdwl: -203.611092321268 +run_vdwl: -121.544576212893 run_coul: 0 -run_stress: ! |- - -4.2049484348235183e+01 -5.9189088685535481e+01 -5.0689386485552980e+01 -1.8364326484744367e+01 -1.2822694127765459e+01 1.7363774136149935e+01 +run_stress: ! |2- + 4.1813274424716730e+02 5.8447861805552952e+02 4.7956279024041038e+02 -2.1359076310114048e+02 -1.6136565007848719e+02 1.0855996460611711e+02 run_forces: ! |2 - 1 1.7939756373154978e+00 -1.1208319637796436e+01 -4.7866634606556708e+00 - 2 3.7204026301607032e+00 5.0628621597397228e-01 -5.3413782443010405e-01 - 3 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2.8022630606269133e-01 -5.5312649054784446e-01 9.5382615566473683e-01 + 45 -1.2450208809165457e+00 6.5896117004173194e-01 -3.9357950593172225e-01 + 46 7.5955563732264864e-02 -3.8514745246972382e-01 -6.1047591737537132e-01 + 47 -1.3234841004527328e+02 9.8391492858073150e+01 -5.7956557522149978e+00 + 48 -1.8651976130428114e+00 -9.8942277513371302e-01 4.4952444862634700e-01 + 49 3.3096460984349116e+00 -2.2848387179479630e+00 2.6221031794770937e+00 + 50 4.9643379856062282e+00 8.4033634968969579e+00 -9.5777489859649236e+00 + 51 -1.9855610009138225e-01 -9.5050385400926052e-01 -1.8193544142703466e-01 + 52 3.3070299392512315e+00 -3.5925118869020194e+00 2.7074250857591398e-01 + 53 1.5267294225967649e+00 7.6241907363726003e-01 4.7291362186087132e-01 + 54 2.1503460706462675e+02 -3.0173268206490184e+02 -2.6175372172143568e+02 + 55 3.0090920327588577e-01 -5.6430556843749358e-01 -1.2706338589749224e+00 + 56 1.5473885200422810e+00 -4.5878484493660476e+00 -1.2807576330279500e+00 + 57 -4.0698381256666866e-01 -1.0247307337545232e-01 9.3521321519680845e-02 + 58 4.7488500307540238e-01 -6.6818815847154944e-01 5.7357107554437192e-01 + 59 1.5428992341799189e-01 5.4620823020959941e-01 -1.0904146666893264e+00 + 60 1.1520063837235384e-01 6.1113838759913097e-01 -3.4187090834286482e-01 + 61 -7.3512369411841338e-01 -2.1934086359365690e-01 -2.3353709772522482e-01 + 62 6.4754651381744637e+00 -7.4803826375730296e+00 -5.0664724123584381e+00 + 63 -5.7038671280448554e+00 -9.3375760912918011e+00 6.5007609511647004e+00 + 64 -4.4967489315903748e+00 -4.4924127142669672e+00 3.5551373919943430e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 6cc14a8259..1a961837ad 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:25 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:31 202 epsilon: 1e-07 prerequisites: ! | pair rebo @@ -67,57 +67,57 @@ init_forces: ! |2 46 1.0998928173472683e-01 -1.5086188432942196e-01 1.6829691363685131e-01 47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02 48 5.1056316250091771e-02 8.5470091106617740e-02 6.8395639456075963e-02 -run_vdwl: -184.51998480396 +run_vdwl: -184.41850184596 run_coul: 0 run_stress: ! |- - -9.7239038536264044e-01 7.4669322717364839e-01 -7.7104364903424294e-01 5.4771494015343014e-01 -2.1796905704783737e-02 1.5820274570202170e-01 + -6.3796800430503467e-02 2.0494433580340701e+00 -1.6992433003987237e-01 2.4088644686118060e-01 -2.1497443283592180e-01 -1.0587984597558675e-01 run_forces: ! |2 - 1 7.4155582187185320e-02 -1.5455609952472066e-01 -4.0185659582818589e-01 - 2 -1.2599664371163707e-01 -4.7270532243529007e-02 -1.2614563997376005e-01 - 3 7.9410728544291417e-02 -6.7788695692031498e-03 1.0261863017785233e-01 - 4 3.7589897293458219e-01 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-6.5144798898410239e-02 1.2893158600243251e-01 ... diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index 2dc2b6a568..8fac28201f 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:26 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:31 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -85,73 +85,73 @@ init_forces: ! |2 62 -6.2693637951458694e+00 5.5593866650560679e+00 -4.0417158962655781e+00 63 5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00 64 7.5837965251215369e+00 7.5954689486766096e+00 1.6804021764142011e+01 -run_vdwl: -489.468066110652 +run_vdwl: -473.666568306022 run_coul: 0 run_stress: ! |2- - 3.7167872895847819e+02 3.7917710068041862e+02 4.0385320198584714e+02 -1.3691599706785452e+01 9.5517308985477115e+01 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a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index 8e8c2c8f86..b1816e1e3a 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:26 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -87,73 +87,73 @@ init_forces: ! |2 62 -2.7862663394350542e+00 2.5876139756856791e+00 -1.7815179130043122e+00 63 2.4339134295594302e+00 -3.1961735689987636e+00 -4.7891394265908094e-01 64 3.0382364587319710e+00 3.0430454898558588e+00 5.3416679902175384e+00 -run_vdwl: -187.654391839485 +run_vdwl: -185.37158003654 run_coul: 0 run_stress: ! |2- - 2.1286434186597302e+02 2.1516140376524692e+02 2.2014270591458137e+02 -4.1189309434634733e+00 2.5671737667284511e+01 3.4094574165486393e+00 + 2.1623225685916989e+02 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a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml index 45d912c0c2..883fb81b43 100644 --- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:26 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 2e-08 prerequisites: ! | pair sw @@ -83,73 +83,73 @@ init_forces: ! |2 62 -5.8762448689533544e+00 5.8942813011991326e+00 -4.1862202974892249e+00 63 6.2441950513095250e+00 -4.6853003614172328e+00 -7.1748142164134499e-02 64 3.3607381935199805e+00 3.2378383101927035e+00 8.2922830712908908e+00 -run_vdwl: 19.8072602419103 +run_vdwl: 26.7375240198584 run_coul: 0 run_stress: ! |2- - 9.1390363988714034e+02 9.1951651479659233e+02 9.2668428352248520e+02 -5.2984147862115076e+00 3.7625408334862954e+01 3.2051937916419488e+00 + 9.2206864114246116e+02 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b/unittest/force-styles/tests/manybody-pair-sw.yaml index 0d18a55a9d..cbd02982ef 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 1e-10 prerequisites: ! | pair sw @@ -83,73 +83,73 @@ init_forces: ! |2 62 -4.0082699844093890e+00 3.5694473660939119e+00 -2.3808957458290636e+00 63 2.3993184954990650e+00 -4.9641865732173134e+00 7.9872123640002823e-01 64 2.4085468400267187e+00 2.7768510607664063e+00 5.9581090618923707e+00 -run_vdwl: -256.9339545343 +run_vdwl: -253.883637392962 run_coul: 0 run_stress: ! |2- - 1.5843188889767147e+01 1.8190455024358112e+01 2.1264292235186090e+01 -4.9797000707308179e+00 2.3968698092935220e+01 4.5927517884771163e+00 + 1.9082434599104968e+01 2.1474531423483540e+01 2.4194121198849512e+01 -5.6218148550674991e+00 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a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 5e-13 prerequisites: ! | pair tersoff @@ -83,73 +83,73 @@ init_forces: ! |2 62 3.0202286274163948e+00 -5.8173499219835723e-02 3.7893096308014718e-01 63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882619e+00 64 5.1027628612149876e+00 5.3292269345077372e+00 -8.7272297575101980e+00 -run_vdwl: -178.057797644483 +run_vdwl: -163.22666341025 run_coul: 0 run_stress: ! |- - -5.1394876000526904e+02 -5.0846789891891115e+02 -5.2011743811579913e+02 -8.7897109075449080e+00 5.6462282276932196e+00 4.7065631120726231e+01 + -5.4984932084942841e+02 -5.4747825264498317e+02 -5.6218018236834973e+02 -1.3192159297195820e+01 -1.3022347931562763e+01 5.4632816484748133e+01 run_forces: ! |2 - 1 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-1.0404022585935799e+01 + 55 1.1341945870703348e+01 1.1812984132292509e-01 -4.3788684134324690e-01 + 56 -5.0853495208522448e-01 4.3721019098526890e+00 2.6661059733515078e+00 + 57 -3.7840594071371267e+00 1.1089743031131956e+01 2.3884678929613359e+00 + 58 -9.4268734677328467e+00 -2.7210262550267679e+00 4.3142585606710391e+00 + 59 6.4673603867530671e+00 6.8013230672937857e+00 -8.1798771518830709e+00 + 60 -6.3371704156347120e+00 8.2056355573409814e+00 -4.4997023517211074e+00 + 61 -2.3170606856174616e+00 -1.3658343433246674e+01 1.0623172135206077e-01 + 62 3.0553926824435198e+00 -1.4425840477553686e-02 3.3505019908623868e-01 + 63 -6.2122003399241823e+00 -5.0242126599414014e+00 -5.3263529941212209e+00 + 64 5.1584253754664209e+00 5.3709530308188809e+00 -8.7534806643756298e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 6427c8f9fa..4a50c71113 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/mod @@ -83,73 +83,73 @@ init_forces: ! |2 62 -3.8148306661769906e+00 3.5439712709911046e+00 -2.7497767002061515e+00 63 2.2829467996296287e+00 -4.8025431165588612e+00 -4.2319407270880705e-01 64 3.5261103084670364e+00 3.7869432645771459e+00 5.8249511151439197e+00 -run_vdwl: -275.301478992035 +run_vdwl: -271.714376157296 run_coul: 0 run_stress: ! |2- - 3.7648596612475586e+01 4.0392775754357999e+01 4.2450922933587087e+01 -6.7686158075529761e+00 2.6503184957410216e+01 6.7047212014675468e+00 + 4.5291635990231477e+01 4.8485451299856685e+01 5.0006323329447035e+01 -9.4533068028372238e+00 3.2503068989512592e+01 4.1820539511498547e+00 run_forces: ! |2 - 1 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b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:32 202 epsilon: 1e-12 prerequisites: ! | pair tersoff/mod/c @@ -83,73 +83,73 @@ init_forces: ! |2 62 -4.7911545216150282e+00 4.3378864433672462e+00 -2.6608977921209904e+00 63 3.8818660647417813e+00 -6.6892167616182174e+00 6.9165485826786144e-01 64 5.1815592623345079e+00 6.0301829566070024e+00 1.0737893845502111e+01 -run_vdwl: -275.794870368791 +run_vdwl: -270.224607668554 run_coul: 0 run_stress: ! |2- - 3.2474795701510089e+01 3.4510987071484891e+01 3.8695007722179838e+01 -3.8232466751064074e+00 3.3193703212455567e+01 1.1651133689747770e+01 + 3.7674451362255276e+01 4.0326697108038509e+01 4.5577845337707849e+01 -4.6735158236851788e+00 4.8643168908345842e+01 1.1894000727069708e+01 run_forces: ! |2 - 1 -7.9916337729098008e-01 2.8395319668361365e+00 1.3687637443678211e+00 - 2 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@@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/table @@ -83,73 +83,73 @@ init_forces: ! |2 62 3.0207711149550320e+00 -5.7813674257257364e-02 3.7863400433938121e-01 63 -6.1967090156304634e+00 -4.9695164154437226e+00 -5.2998409073804016e+00 64 5.1027648459718051e+00 5.3292253828779392e+00 -8.7272294951206089e+00 -run_vdwl: -178.058033986288 +run_vdwl: -163.22697978934 run_coul: 0 run_stress: ! |- - -5.1394768731412853e+02 -5.0846653160199179e+02 -5.2011513854153361e+02 -8.7883229436386543e+00 5.6457828153841163e+00 4.7063925693300376e+01 + -5.4984912642329925e+02 -5.4747889955989376e+02 -5.6218018956698495e+02 -1.3191983999982980e+01 -1.3022233748295864e+01 5.4633646266385000e+01 run_forces: ! |2 - 1 -9.2566035348884999e+00 1.0077283504202199e+00 -4.8027801783339070e+00 - 2 2.3998487120357463e+00 -1.1947631024354305e+01 1.7251986198303744e+00 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+ 57 -3.7840212290072417e+00 1.1089750351209677e+01 2.3885040079365125e+00 + 58 -9.4268764900724467e+00 -2.7210189751187666e+00 4.3142509107103528e+00 + 59 6.4673533553547227e+00 6.8013180132352824e+00 -8.1798705658283151e+00 + 60 -6.3371711661062164e+00 8.2056355644898247e+00 -4.4996983602855929e+00 + 61 -2.3170591926062212e+00 -1.3658338566213780e+01 1.0623240645720550e-01 + 62 3.0558158168658092e+00 -1.4394172849075848e-02 3.3502596633959625e-01 + 63 -6.2121951105101596e+00 -5.0242044177386420e+00 -5.3263543782017688e+00 + 64 5.1584245301070339e+00 5.3709454591296097e+00 -8.7534754220448452e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml index d11fed80ca..00614de508 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/zbl @@ -83,73 +83,73 @@ init_forces: ! |2 62 2.6584101684745818e+00 9.8218829465888779e-02 2.4244336018167600e-01 63 -5.8030976211176633e+00 -5.8640980265649132e+00 -4.9661385661230621e+00 64 5.1854732626889648e+00 5.4062029912491161e+00 -7.4682505070688565e+00 -run_vdwl: -168.515804855579 +run_vdwl: -154.378489848664 run_coul: 0 run_stress: ! |- - -5.1841557043298781e+02 -5.1892174147548633e+02 -5.2617752502111762e+02 -1.1314531552299417e+01 8.7875167476580707e+00 5.1815980028093890e+01 + -5.4624007123172817e+02 -5.4721759715152484e+02 -5.5903048343882665e+02 -1.6221103215693379e+01 -6.7886936766953410e+00 5.4672709772731153e+01 run_forces: ! |2 - 1 -9.1301609181552656e+00 1.1957683204487815e+00 -4.5460157073376077e+00 - 2 3.2776810672840515e+00 -1.3085871606564051e+01 1.1806494551293618e+00 - 3 1.8315841558517838e+00 1.3262909027211442e+00 -2.9986780541343045e+00 - 4 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-1.5365468622633238e+00 1.0924482547129712e+00 - 31 5.9377496148015423e+00 -4.4922784551999351e-01 -4.0773550421387643e+00 - 32 5.3497803111618376e+00 2.2838226340208188e+00 -1.9283210626990019e+00 - 33 -5.9972742663279579e+00 -3.4333507575957460e+00 2.3025591247805979e+00 - 34 7.0071644178570391e-01 9.6756304631948331e-01 -8.7521477682404800e+00 - 35 -2.9795968885401094e+00 -8.5885588128963448e+00 1.4525876983612640e+00 - 36 -2.9014668114053594e+00 6.9215485497600540e+00 -2.6287602960505483e+00 - 37 -5.4798081033351140e+00 4.3891901412370453e+00 7.8219815334416278e+00 - 38 -1.4114452832435900e+00 6.2046846182972999e+00 -3.9380910474694599e+00 - 39 5.5046258795003506e+00 -3.6734121933735961e+00 7.8548197056507121e+00 - 40 -3.4421192945532586e-02 -6.7084512524494011e-01 -2.7259226462323105e+00 - 41 -2.4325575558185237e+00 1.3608400669370035e+00 1.0325858665182825e+01 - 42 5.5797723756711779e+00 -2.1376550929874067e+00 -4.0413495715073200e+00 - 43 -1.3459189031983463e+00 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+ 19 3.4879085903840451e-02 -5.8773630155039998e+00 -7.0587843966793908e+00 + 20 3.4330211575164440e+00 -4.1371194520657628e-02 5.1329944991954957e-01 + 21 -2.4947379150588445e+00 -9.4894349135054981e+00 5.0364943521040173e-01 + 22 5.7290751903491852e+00 4.9148163326514185e+00 -8.0069424396003779e+00 + 23 6.4733242427884665e+00 -7.0483885816608449e+00 4.6473355322331757e+00 + 24 4.6479345521550304e+00 7.0925025187318305e+00 3.8525865642161286e+00 + 25 -3.4506424790473402e+00 -3.5399464500402189e+00 -6.6082903939147188e+00 + 26 5.9997061031751253e-01 6.0541226955683836e-01 -7.0861839854969526e+00 + 27 3.4071088271546022e+00 -7.6531751215214143e+00 7.2787548943419222e-01 + 28 -5.4557756543079119e+00 -5.1680412737283516e+00 2.9604843714511313e+00 + 29 1.7085911862656871e+00 7.9153761626366883e+00 -2.2614782999669041e+00 + 30 8.6713923717970722e+00 -3.6245305638916414e+00 2.1225785953759368e+00 + 31 6.9792669132115908e+00 -3.4772972717074135e+00 -1.2101233867541827e+00 + 32 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-7.8827045512830738e+00 5.1136204143684516e+00 -6.0232742119880056e+00 + 46 -7.1909991859724354e+00 6.5930493717367806e+00 5.4969832160946623e+00 + 47 2.1930190183556797e+00 3.3770787280802130e+00 8.3827321095950467e+00 + 48 -8.4316741550207048e+00 -7.2589166508188452e+00 5.6757900084705000e+00 + 49 -5.2787919951503248e+00 6.9617894250151355e+00 -5.1118372569041028e+00 + 50 6.7549914755953635e+00 -1.9686939048679046e+00 -1.5763956001832360e+00 + 51 -1.1722835834823451e+01 -4.6090445788619194e-01 -3.5458019581496889e+00 + 52 -2.9146420150158925e-01 1.0390697544380689e+00 3.8461064397951099e+00 + 53 4.9994022968781895e+00 1.1625746423885346e+00 1.0131719546021975e+01 + 54 1.9501032708877051e+00 2.1828284989853479e+00 -1.0229107175251080e+01 + 55 1.1017951893515445e+01 4.0696912545743419e-01 -2.0395244626507556e+00 + 56 -7.9765871790228693e-01 4.0562421889191471e+00 6.1126701396247074e-01 + 57 -3.9071992996955269e+00 9.4745522825635540e+00 3.5315639655021500e+00 + 58 -9.7049015797211631e+00 -2.9167333408943041e+00 5.4251373767880153e+00 + 59 6.2022134360845467e+00 6.8057985261686955e+00 -8.1728610238859503e+00 + 60 -5.4918491605506929e+00 7.8759347682481566e+00 -4.6821853616106752e+00 + 61 -2.4999011490572789e+00 -1.2787139053923346e+01 -2.1638212824307607e-01 + 62 2.6906159661430955e+00 1.3928009268586639e-01 2.0167150507734921e-01 + 63 -5.8283969248223002e+00 -5.9257942363533367e+00 -5.0040717151583411e+00 + 64 5.2440455790444869e+00 5.4539376835505564e+00 -7.4979555890288445e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-vashishta.yaml b/unittest/force-styles/tests/manybody-pair-vashishta.yaml index d0f2eb94ad..1b19a12387 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 5e-13 prerequisites: ! | pair vashishta @@ -83,73 +83,73 @@ init_forces: ! |2 62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01 63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01 64 2.5167047246154373e-01 2.2796118436162449e-01 -1.2890847486936465e+00 -run_vdwl: -313.860735066532 +run_vdwl: -313.695868863151 run_coul: 0 run_stress: ! |- - -1.6823266272734222e+02 -1.6769002622828248e+02 -1.7052203092220537e+02 1.6390415183743356e+00 -1.1679532092037334e+01 8.3280653475887612e-01 + -1.6862212687979553e+02 -1.6799875916220955e+02 -1.7076495599487473e+02 1.2756734851722502e+00 -1.2318626234293390e+01 1.2479663286743594e+00 run_forces: ! |2 - 1 4.8644131471971841e-01 -9.1232608143660543e-01 -6.2310194460362922e-01 - 2 1.3393977794128566e+00 -2.7348565261442026e-01 8.7655961303357333e-01 - 3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01 - 4 1.9796427463902799e-01 -1.0921013729581110e+00 -2.9042812842603660e-01 - 5 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-7.4204375970298764e-01 -1.0007228857639283e-01 -5.2302902202163759e-01 + 34 9.3370247429043007e-01 8.3350045944181606e-03 -4.5912832485777266e-01 + 35 -3.3158080199351225e-01 7.6540319999974571e-01 1.9928509117958593e-01 + 36 -8.9702405745624469e-01 2.4008655827107342e-01 -2.6197564401548623e-01 + 37 1.0588449374324238e-01 -6.1403933249017650e-01 3.6126956411686817e-01 + 38 -1.0699977006437462e+00 3.9981631981067567e-01 3.6207387947118175e-01 + 39 8.2444849398014830e-01 3.2965223993162074e-01 6.4409283671253759e-01 + 40 2.6017155725110097e-01 4.1402242965544916e-01 -7.9628612362197670e-01 + 41 1.1714507484519043e-01 -4.9276752289125053e-01 -1.3714761296253586e-01 + 42 5.0093241294506308e-01 7.0508126710819408e-01 5.1144982917211279e-01 + 43 4.7272541261879752e-01 2.3241505737514412e-01 2.2646136155595467e-01 + 44 -2.5876937170599024e-02 6.8092130721140998e-01 2.8122113948263266e-01 + 45 -1.0661885081196474e+00 1.5739625074105568e-01 2.7632860717445440e-01 + 46 1.7643484417603122e-01 -6.1034326275162774e-02 -1.4287512464632052e-01 + 47 -3.2493735356988562e-01 9.3540605275513089e-01 -2.9541155807250696e-01 + 48 -1.6244531278929908e-01 -1.2801245745729810e+00 4.5949358379382055e-01 + 49 -8.3574121866341899e-01 1.0081261321032584e+00 2.8939500845678867e-01 + 50 -1.3375270846260532e+00 -1.5573255771014138e-01 -2.8562348272346050e-02 + 51 -4.8640513078179570e-01 -1.6989987724660187e+00 -2.1200219016251004e-01 + 52 -5.6174602775189331e-01 -7.8059361745833611e-03 -9.2334159836665575e-01 + 53 7.3522566805480571e-01 5.2754129043573850e-02 2.4647467076559415e-01 + 54 1.6355295247776025e-01 -4.3181515470519738e-01 -2.6927885297908127e-01 + 55 -2.0310974962540973e-01 4.6308799071221196e-01 -2.2722645113224527e-01 + 56 -8.8287397642358198e-02 -4.9384998421540510e-01 3.1464301506645287e-01 + 57 -1.4860820885619097e-01 3.6639574225197785e-01 1.1720867410634231e-01 + 58 4.6275352854843915e-01 1.7899967908421616e-01 5.9439183087951564e-01 + 59 -2.7058249149693037e-01 1.0179489376848441e+00 -1.1690002437956235e+00 + 60 7.7037170778347486e-02 8.9082677523281051e-01 6.4356641737403208e-01 + 61 -1.4747138207935717e+00 -7.3565130300681503e-01 -4.0897273434915893e-01 + 62 -2.6386452805826854e-01 2.7597577556184555e-01 1.6332798300784487e-01 + 63 3.3687498480762368e-01 -8.0669308439449527e-01 6.2175103859011904e-01 + 64 2.5974156060981013e-01 2.2440077310655870e-01 -1.2839309152292515e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index b04f710dac..8017dc4644 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:27 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:33 202 epsilon: 1e-12 prerequisites: ! | pair vashishta/table @@ -83,73 +83,73 @@ init_forces: ! |2 62 -2.6746099007558671e-01 2.8111186444558228e-01 1.6204174885500391e-01 63 3.3266077763541602e-01 -8.0829458064608550e-01 6.1676384476099411e-01 64 2.5167391424034580e-01 2.2796564437912092e-01 -1.2890802392853251e+00 -run_vdwl: -313.860787111984 +run_vdwl: -313.695921117013 run_coul: 0 run_stress: ! |- - -1.6823263768839590e+02 -1.6768999741246441e+02 -1.7052199674722613e+02 1.6390291310249023e+00 -1.1679505157505281e+01 8.3282156133592133e-01 + -1.6862210702958757e+02 -1.6799873872591002e+02 -1.7076492974814965e+02 1.2756640884847943e+00 -1.2318605937818671e+01 1.2479616458786664e+00 run_forces: ! |2 - 1 4.8643934396600130e-01 -9.1232450634319884e-01 -6.2309984412029351e-01 - 2 1.3393970551420284e+00 -2.7348631215722752e-01 8.7656003775331692e-01 - 3 1.5707457437048239e-01 8.1153282312124486e-01 -9.7289808708836922e-01 - 4 1.9796308588264225e-01 -1.0920991675744256e+00 -2.9042664590850975e-01 - 5 -6.7902502869429027e-01 5.8080225827896559e-01 4.0066326010564079e-01 - 6 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7.7033398377843398e-02 8.9082166295372334e-01 6.4356230071560427e-01 + 61 -1.4747137527131478e+00 -7.3565119094142473e-01 -4.0897338663556837e-01 + 62 -2.6386648856964912e-01 2.7597771124785198e-01 1.6332641979412388e-01 + 63 3.3687774884205890e-01 -8.0669584120030269e-01 6.2174867723272031e-01 + 64 2.5974532161488995e-01 2.2440507959986022e-01 -1.2839263342582887e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-beck.yaml b/unittest/force-styles/tests/mol-pair-beck.yaml index b0762e2e41..160ed57874 100644 --- a/unittest/force-styles/tests/mol-pair-beck.yaml +++ b/unittest/force-styles/tests/mol-pair-beck.yaml @@ -1,6 +1,6 @@ --- lammps_version: 24 Aug 2020 -date_generated: Thu Aug 27 18:59:06 202 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -62,38 +62,38 @@ init_forces: ! |2 27 9.4354114467686365e+00 -5.0365804752932377e+01 1.8995723437358020e+01 28 -3.8516188448751151e+01 1.6552971779437446e+01 -2.6060734296883002e+01 29 2.9089205657689586e+01 3.3820165138501068e+01 7.0599695508939604e+00 -run_vdwl: 144.638406973716 +run_vdwl: 189.570013008134 run_coul: 0 run_stress: ! |2- - 3.3133682607050150e+02 3.4060217164649231e+02 4.8454706072210047e+02 -7.9080499174653568e+01 3.3297144014338656e+01 5.7256788667282045e+01 + 3.9673505063488938e+02 4.0042483718168398e+02 6.5281237313066970e+02 -7.9842085107845122e+01 3.9349940163427668e+01 7.1644334240795843e+01 run_forces: ! |2 - 1 -5.4915214039797142e-02 4.7086906901310535e+01 5.0231826339113674e+01 - 2 2.2274719163120999e+01 1.8191762273734572e+01 -2.5842857844720946e+01 - 3 -2.5724706716649820e+01 -5.4516330784364939e+01 -2.1349575519597128e+01 - 4 -4.7433294908395087e+00 1.3313080392440735e+00 -3.4491815447070771e+00 - 5 -1.3807514198090951e+00 -2.2642849464423214e+00 6.7171018714111499e+00 - 6 -8.2592245387210966e+01 8.6983321760869828e+01 5.1323806931583903e+01 - 7 2.6798260757118104e+00 -2.3257244891331066e+01 -1.2266876330179147e+02 - 8 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-3.1311733891309847e-02 2.8735282854755632e-02 + 19 -1.1870915163632350e-04 -7.4990065146967786e-04 2.0262019170145338e-03 + 20 -7.2489000257028497e-04 -8.4155157045626226e-04 6.2536967326489617e-04 + 21 -1.5125199914958204e+01 -1.7641439156528715e+01 5.0464207568232396e+01 + 22 -2.4386743597308332e+01 -5.9527942496104851e+00 -3.8130699375255659e+01 + 23 3.9501404517304032e+01 2.3606409907069096e+01 -1.2322236826897278e+01 + 24 9.7410200522310451e+00 -4.6799918503915578e+01 2.6017950613112877e+01 + 25 -3.4364071376873220e+01 5.4566096367650800e+00 -2.8901687215741916e+01 + 26 2.4611397175823150e+01 4.1331615437487727e+01 2.8605589874370301e+00 + 27 9.5482598272428021e+00 -5.0424874189892563e+01 1.8947731798766682e+01 + 28 -3.8620728512401257e+01 1.6578822372658543e+01 -2.6079870227751506e+01 + 29 2.9080896730236471e+01 3.3853382908490524e+01 7.1270987628985161e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born.yaml b/unittest/force-styles/tests/mol-pair-born.yaml index ed7b5976b0..05e77a49b5 100644 --- a/unittest/force-styles/tests/mol-pair-born.yaml +++ b/unittest/force-styles/tests/mol-pair-born.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Jul 31 11:30:59 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -9,22 +9,22 @@ pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born 8.0 -pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722\n" extract: ! | a 2 c 2 @@ -64,38 +64,38 @@ init_forces: ! |2 27 1.1754339453870926e+01 -6.1391797882279533e+01 2.3297502014340736e+01 28 -4.7133554549788215e+01 2.0256243416311925e+01 -3.1891313669103603e+01 29 3.5387736817138148e+01 4.1142927584645129e+01 8.5887702016863265e+00 -run_vdwl: 156.543264192972 +run_vdwl: 224.209080812731 run_coul: 0 run_stress: ! |2- - 3.8217409303560629e+02 3.9644927104438381e+02 5.4741622167620551e+02 -9.9916269275610532e+01 3.6853516322661612e+01 6.7569991842117304e+01 + 4.8883233519425096e+02 4.9423423364589024e+02 8.2442006134841051e+02 -1.0519543677321340e+02 4.4500721790869676e+01 9.5216321265483302e+01 run_forces: ! |2 - 1 1.0395674707735731e+00 5.5256813605008816e+01 5.6773276352200661e+01 - 2 2.4481921282193845e+01 1.9879632440195810e+01 -2.8528936799032302e+01 - 3 -3.0770161776503635e+01 -6.2238142906829239e+01 -2.4064417240263371e+01 - 4 -5.1681544316504038e+00 1.4863747534138627e+00 -3.7546490114181550e+00 - 5 -1.4671781617695223e+00 -2.3821362963461601e+00 7.2672287644994524e+00 - 6 -9.8499362763180983e+01 1.0257804525013071e+02 5.3495439213952984e+01 - 7 4.2001835596160104e+00 -2.6937041762260563e+01 -1.3607048811616696e+02 - 8 4.6511093906491512e+00 -5.1080518517972804e+00 5.5257861257710744e+01 - 9 1.1843202778068722e+01 1.2416390727106398e+01 5.1473652467930826e+01 - 10 7.0145695491089597e+01 -8.9295009657311510e+01 -2.9634434514715853e+01 - 11 -1.7228090610547173e+00 -3.6991390929261971e+00 -6.3108366948469161e+00 - 12 1.0660819163349736e+01 5.8147700758899523e+00 -5.4355772152867248e+00 - 13 5.2924774467636020e+00 -2.0068724896508732e+00 -7.8093372156985835e-02 - 14 -2.0358243249672157e+00 3.2827307490873597e-01 -5.1944474119957285e+00 - 15 -2.6827906151865294e-01 5.7618640647259713e+00 2.1709750862347468e+00 - 16 4.7636632061962267e+01 -3.9810879273462064e+01 -9.6151504817851247e+01 - 17 -3.9986659907067860e+01 2.7980343203916043e+01 1.0876993658623469e+02 - 18 -1.7426743545211711e-02 -3.1530831655227590e-02 2.9358218896064495e-02 - 19 -3.2185264613315649e-04 -1.1165230646128495e-03 2.2446047347148388e-03 - 20 -5.4449298929830944e-04 -7.4700830397387554e-04 7.2352482859877815e-04 - 21 -1.2591458573727806e+01 -1.3846681617243361e+01 4.1802224946997235e+01 - 22 -2.0391390443413155e+01 -5.1794508883407548e+00 -3.1545667320662130e+01 - 23 3.2971780932048034e+01 1.9038950539781588e+01 -1.0244642035304839e+01 - 24 1.0960784435729556e+01 -4.0895918302034367e+01 2.4332900990266868e+01 - 25 -3.2019961323106763e+01 4.8905379432638307e+00 -2.7175126429424967e+01 - 26 2.1046878688704115e+01 3.5993356715466817e+01 2.8179811510290729e+00 - 27 7.6414241493444806e+00 -4.2201314723630858e+01 1.4744843719921445e+01 - 28 -3.1401246838529225e+01 1.3739835837624105e+01 -2.0945633715119591e+01 - 29 2.3768302905377848e+01 2.8468844993424415e+01 6.1958078088075466e+00 + 1 -6.7720816831482447e+00 6.5907821418325469e+01 8.3259621296716801e+01 + 2 4.0218136003943194e+01 3.3144591566121157e+01 -4.7179205402082225e+01 + 3 -3.3605736560839055e+01 -9.0074086554447845e+01 -3.5221640621584278e+01 + 4 -5.3787434579773636e+00 1.4327713059655096e+00 -3.8367640795119611e+00 + 5 -1.6881964340011357e+00 -2.7794391363339965e+00 7.9281344469875252e+00 + 6 -1.3549308075000462e+02 1.4851397978813173e+02 1.3461543692336585e+02 + 7 3.3732743566509624e+00 -4.3513858066561703e+01 -2.4498671233727708e+02 + 8 8.7727301845607517e+00 -1.2119006984206598e+01 6.3214651124208046e+01 + 9 1.8114256817307936e+01 1.9437059038834992e+01 8.0084885017316580e+01 + 10 9.3213038635827942e+01 -1.1599072346742265e+02 -3.3586140627464552e+01 + 11 -1.5389008916316567e+00 -3.8826034264396485e+00 -6.3386097018052494e+00 + 12 1.1272490368822744e+01 5.7050481424416581e+00 -4.9149289311673563e+00 + 13 5.6435307449313443e+00 -2.2273911851693224e+00 -1.0161731197758767e-01 + 14 -2.3147461837780545e+00 4.6029615593159096e-01 -5.9730460485940089e+00 + 15 -1.5138442099608745e-01 5.9188929963423460e+00 2.1117705685042187e+00 + 16 7.5618622929084623e+01 -5.7701543760831811e+01 -1.7597146309486109e+02 + 17 -6.9250444832652732e+01 4.7794056707604874e+01 1.8688033250898275e+02 + 18 -1.7635052849151810e-02 -3.1945265850646144e-02 2.9622605883145362e-02 + 19 -2.8475685738301294e-04 -1.0875798652296067e-03 2.2240029016848779e-03 + 20 -5.6771808075055104e-04 -7.7724526147453861e-04 7.2624122793055342e-04 + 21 -1.8529567507036592e+01 -2.1541359290539845e+01 6.1425125521265286e+01 + 22 -2.9663134179851436e+01 -7.2404000756727669e+00 -4.6382419882538244e+01 + 23 4.8181926850128825e+01 2.8794255085088587e+01 -1.5031130788488522e+01 + 24 1.1720758802886031e+01 -5.7100114504488424e+01 3.1619738449833100e+01 + 25 -4.1775103577218694e+01 6.6346552630896181e+00 -3.5134821851574458e+01 + 26 3.0042321280891329e+01 5.0453537034527898e+01 3.4912716505423060e+00 + 27 1.1882430558327535e+01 -6.1419102229093241e+01 2.3221628742485201e+01 + 28 -4.7224359770503817e+01 2.0273214481659444e+01 -3.1890012159211665e+01 + 29 3.5350450244063516e+01 4.1153259788120323e+01 8.6633437379178151e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml index bdb35df831..c139bd0bc2 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 16:17:46 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -9,22 +9,22 @@ pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf 0.25 8.0 -pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722\n" extract: ! "" natoms: 29 init_vdwl: 225.01325775005 @@ -61,38 +61,38 @@ init_forces: ! |2 27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01 28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01 29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00 -run_vdwl: 158.434782247931 -run_coul: -114.493744545081 +run_vdwl: 224.239908258883 +run_coul: -116.285602012657 run_stress: ! |2- - 3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01 + 4.6541486465261943e+02 4.5000181377675602e+02 7.8360788998458600e+02 -1.0010028697870388e+02 3.8217404146676770e+01 1.0558384978752369e+02 run_forces: ! |2 - 1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01 - 2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01 - 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 - 4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00 - 5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00 - 6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01 - 7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02 - 8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01 - 9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01 - 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01 - 11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00 - 12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00 - 13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01 - 14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00 - 15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00 - 16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01 - 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 - 18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00 - 19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00 - 20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00 - 21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01 - 22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01 - 23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00 - 24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01 - 25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01 - 26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00 - 27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01 - 28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01 - 29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00 + 1 -4.2502329771710929e+00 6.5529136392074605e+01 8.3802258300262707e+01 + 2 4.0077377873775021e+01 3.0123043653002121e+01 -4.8677361669928018e+01 + 3 -3.3604108953506085e+01 -9.0162431097832780e+01 -3.5191677806100941e+01 + 4 -5.4032950935756565e+00 1.4633073494925779e+00 -4.1349626617067328e+00 + 5 -2.1772201149555879e+00 -2.0735171634794876e+00 7.8263722087795067e+00 + 6 -1.3376700152048573e+02 1.4486899571705158e+02 1.3155821717622825e+02 + 7 3.1281331242910886e+00 -4.2826518648197727e+01 -2.4088832591280109e+02 + 8 7.1655270005238600e+00 -7.9215801387540754e+00 6.5920419578432842e+01 + 9 1.9844173371517151e+01 1.3780515384915445e+01 8.1490226882044936e+01 + 10 9.2945217961425257e+01 -1.1558013528512598e+02 -3.3854112327934878e+01 + 11 -2.4735993688224318e+00 -2.7835843261978006e+00 -6.9580543401127786e+00 + 12 1.4300940351030045e+01 5.0004334212543835e+00 -3.3454174417790696e+00 + 13 5.5289379784883845e+00 -2.1823214846880830e+00 -3.0489132610018110e-01 + 14 -3.4420109812684672e+00 8.8983273971750643e-01 -6.0946826063052288e+00 + 15 1.5399876209866326e-01 5.7688496469887784e+00 1.0513327083961508e+00 + 16 7.4844440489982176e+01 -5.8095648972574523e+01 -1.7391855394815454e+02 + 17 -7.1710330502991084e+01 5.3858238913733231e+01 1.7987854917641081e+02 + 18 4.9843135102303510e-01 5.4321557369843632e+00 -8.4313095652984398e+00 + 19 1.9593550510925100e+00 -1.0603912824554207e+00 5.9376075823874768e+00 + 20 -2.9826432148335580e+00 -4.2603442220140044e+00 4.4199110596054032e+00 + 21 -1.6624110338183115e+01 -1.6734747841033251e+01 5.2093791272604278e+01 + 22 -2.7872832053342002e+01 -7.9607185341977784e+00 -4.0216279288710226e+01 + 23 4.4017316754835633e+01 2.5199592894297819e+01 -1.1308786658777896e+01 + 24 1.0045989470881100e+01 -4.7095885827046523e+01 2.6222749868755432e+01 + 25 -3.8625166666643103e+01 3.3351538332527326e+00 -3.1529313913944947e+01 + 26 2.8007530330046212e+01 4.3518901048232465e+01 4.6653568183008680e+00 + 27 9.5781917136790540e+00 -5.0496776797950730e+01 1.9159966437625883e+01 + 28 -4.2744028388211547e+01 1.5583088438900020e+01 -2.8148473708209686e+01 + 29 3.3581018589300321e+01 3.4883356451650478e+01 8.9754441060301282e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml index 4cad77686c..5389455593 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Thu Aug 6 15:40:58 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -61,38 +61,38 @@ init_forces: ! |2 27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01 28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01 29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00 -run_vdwl: 158.434782247931 -run_coul: -114.493744545081 +run_vdwl: 224.239908258883 +run_coul: -116.285602012657 run_stress: ! |2- - 3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01 + 4.6541486465261943e+02 4.5000181377675602e+02 7.8360788998458600e+02 -1.0010028697870388e+02 3.8217404146676770e+01 1.0558384978752369e+02 run_forces: ! |2 - 1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01 - 2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01 - 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 - 4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00 - 5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00 - 6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01 - 7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02 - 8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01 - 9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01 - 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01 - 11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00 - 12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00 - 13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01 - 14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00 - 15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00 - 16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01 - 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 - 18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00 - 19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00 - 20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00 - 21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01 - 22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01 - 23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00 - 24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01 - 25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01 - 26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00 - 27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01 - 28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01 - 29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00 + 1 -4.2502329771710929e+00 6.5529136392074605e+01 8.3802258300262707e+01 + 2 4.0077377873775021e+01 3.0123043653002121e+01 -4.8677361669928018e+01 + 3 -3.3604108953506085e+01 -9.0162431097832780e+01 -3.5191677806100941e+01 + 4 -5.4032950935756565e+00 1.4633073494925779e+00 -4.1349626617067328e+00 + 5 -2.1772201149555879e+00 -2.0735171634794876e+00 7.8263722087795067e+00 + 6 -1.3376700152048573e+02 1.4486899571705158e+02 1.3155821717622825e+02 + 7 3.1281331242910886e+00 -4.2826518648197727e+01 -2.4088832591280109e+02 + 8 7.1655270005238600e+00 -7.9215801387540754e+00 6.5920419578432842e+01 + 9 1.9844173371517151e+01 1.3780515384915445e+01 8.1490226882044936e+01 + 10 9.2945217961425257e+01 -1.1558013528512598e+02 -3.3854112327934878e+01 + 11 -2.4735993688224318e+00 -2.7835843261978006e+00 -6.9580543401127786e+00 + 12 1.4300940351030045e+01 5.0004334212543835e+00 -3.3454174417790696e+00 + 13 5.5289379784883845e+00 -2.1823214846880830e+00 -3.0489132610018110e-01 + 14 -3.4420109812684672e+00 8.8983273971750643e-01 -6.0946826063052288e+00 + 15 1.5399876209866326e-01 5.7688496469887784e+00 1.0513327083961508e+00 + 16 7.4844440489982176e+01 -5.8095648972574523e+01 -1.7391855394815454e+02 + 17 -7.1710330502991084e+01 5.3858238913733231e+01 1.7987854917641081e+02 + 18 4.9843135102303510e-01 5.4321557369843632e+00 -8.4313095652984398e+00 + 19 1.9593550510925100e+00 -1.0603912824554207e+00 5.9376075823874768e+00 + 20 -2.9826432148335580e+00 -4.2603442220140044e+00 4.4199110596054032e+00 + 21 -1.6624110338183115e+01 -1.6734747841033251e+01 5.2093791272604278e+01 + 22 -2.7872832053342002e+01 -7.9607185341977784e+00 -4.0216279288710226e+01 + 23 4.4017316754835633e+01 2.5199592894297819e+01 -1.1308786658777896e+01 + 24 1.0045989470881100e+01 -4.7095885827046523e+01 2.6222749868755432e+01 + 25 -3.8625166666643103e+01 3.3351538332527326e+00 -3.1529313913944947e+01 + 26 2.8007530330046212e+01 4.3518901048232465e+01 4.6653568183008680e+00 + 27 9.5781917136790540e+00 -5.0496776797950730e+01 1.9159966437625883e+01 + 28 -4.2744028388211547e+01 1.5583088438900020e+01 -2.8148473708209686e+01 + 29 3.3581018589300321e+01 3.4883356451650478e+01 8.9754441060301282e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml index e45f7dc6b7..e831e0da9c 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 08:16:19 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -14,22 +14,22 @@ post_commands: ! | kspace_modify compute no input_file: in.fourmol pair_style: born/coul/long 8.0 -pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n" extract: ! | cut_coul 0 natoms: 29 @@ -67,38 +67,38 @@ init_forces: ! |2 27 9.7332846217867477e+00 -5.1358714846286986e+01 1.9618771137954440e+01 28 -4.2804238729856415e+01 1.6023907654535410e+01 -2.8346190173060055e+01 29 3.3466051778384887e+01 3.5333314670147345e+01 8.7040657727458015e+00 -run_vdwl: 158.335900653961 -run_coul: 227.519481819007 +run_vdwl: 224.238305263916 +run_coul: 225.801339422194 run_stress: ! |2- - 3.6506602865392705e+02 3.5585428642457043e+02 5.1680848895408769e+02 -9.2985899169663199e+01 3.2903363837288396e+01 7.6473482635305103e+01 + 4.6605249146168626e+02 4.5140738764070585e+02 7.8583111632678799e+02 -1.0069617899937634e+02 3.7937785898470828e+01 1.0482860432250801e+02 run_forces: ! |2 - 1 3.4740172617853893e+00 5.4427033324580684e+01 5.7644048187576466e+01 - 2 2.4668392407879004e+01 1.7380373624357460e+01 -3.0485716215327244e+01 - 3 -3.0671694156204694e+01 -6.2331978604378747e+01 -2.4103728438777690e+01 - 4 -5.2737304109033136e+00 1.5284950793734031e+00 -3.9921020549772610e+00 - 5 -2.0255504833066849e+00 -1.7100714676635147e+00 7.2330108241256656e+00 - 6 -9.7881003717091190e+01 9.9614229288208861e+01 5.2490654156474861e+01 - 7 4.2990290258145141e+00 -2.6421621905184072e+01 -1.3451140515447671e+02 - 8 4.2808123463930654e+00 -1.4375940794230757e+00 5.7456664036334345e+01 - 9 1.3778430151101199e+01 6.0184722609919223e+00 5.3704099643714095e+01 - 10 6.9397552620698804e+01 -8.8421946595841248e+01 -2.9728905442422285e+01 - 11 -2.6530111571763122e+00 -2.6254018596334130e+00 -6.9016422340163635e+00 - 12 1.3488997362465982e+01 5.3096601150880707e+00 -3.9760994457769940e+00 - 13 5.2476610279725389e+00 -2.0217249662705470e+00 -2.9021868581776433e-01 - 14 -3.1782536776436952e+00 6.9912063047816420e-01 -5.2298939707220180e+00 - 15 5.1522494027486154e-02 5.5229847790669204e+00 1.1243205183142551e+00 - 16 4.7485119758688008e+01 -4.0801416705855239e+01 -9.5835977743002033e+01 - 17 -4.3156226701582234e+01 3.5026671569042200e+01 1.0362037405198822e+02 - 18 -2.8012973552465575e-01 4.4055401288274672e+00 -7.2872695683329436e+00 - 19 2.4157003450197561e+00 -4.9848024029387494e-01 5.6276528831835133e+00 - 20 -2.8096326399244522e+00 -3.8549902379653362e+00 3.5986613451324025e+00 - 21 -1.1657122861906318e+01 -1.0584977359194866e+01 3.5967701923811155e+01 - 22 -1.9631679798958608e+01 -5.8903274066726246e+00 -2.7738959603696525e+01 - 23 3.0820800484847599e+01 1.6933493022289102e+01 -7.6539257504549800e+00 - 24 9.5662786353806979e+00 -3.4566215520575597e+01 2.0565436064892801e+01 - 25 -3.0571269131120637e+01 2.3365486848985686e+00 -2.5139474053763223e+01 - 26 2.0369323073869168e+01 3.1959183261836142e+01 3.8804210831701780e+00 - 27 6.2843919087371987e+00 -3.5026306923410530e+01 1.2415954478371203e+01 - 28 -2.9249610449368891e+01 1.0572621478768298e+01 -1.8990193349027770e+01 - 29 2.3410886016031238e+01 2.4458626624555396e+01 6.5365125135026672e+00 + 1 -4.0613570407635926e+00 6.5516178276709965e+01 8.3581334519814177e+01 + 2 3.9976026776322172e+01 3.0258151045895627e+01 -4.8512324458275756e+01 + 3 -3.3591646961588495e+01 -9.0157756860862079e+01 -3.5206992269860663e+01 + 4 -5.4593245073740917e+00 1.4510008465272830e+00 -4.0785942464401295e+00 + 5 -2.2281674645758853e+00 -2.1153774804090681e+00 7.8585444752868057e+00 + 6 -1.3400719043492126e+02 1.4464619891100577e+02 1.3208522062250364e+02 + 7 3.2934769925903176e+00 -4.2631188124602780e+01 -2.4121630619184353e+02 + 8 7.2264041291531571e+00 -7.5980075019962880e+00 6.5580436873135042e+01 + 9 1.9742689507358499e+01 1.3614190275324797e+01 8.1519640507716360e+01 + 10 9.2962707945613261e+01 -1.1563036142936984e+02 -3.3820312697722471e+01 + 11 -2.4400422416408252e+00 -2.8543153196347522e+00 -6.9013844993560722e+00 + 12 1.4132702622869605e+01 5.2236961123634060e+00 -3.4842609221211633e+00 + 13 5.5693210877098913e+00 -2.2363817961873389e+00 -2.7971447708902519e-01 + 14 -3.3705756739199471e+00 8.1809010490444523e-01 -6.0675081093782985e+00 + 15 2.0412133951019917e-01 5.7164531493154085e+00 1.0979628020940133e+00 + 16 7.4892853529467942e+01 -5.8221977248895648e+01 -1.7407551792910331e+02 + 17 -7.1685128818138537e+01 5.3983974609518860e+01 1.8025811834536321e+02 + 18 3.0344645968048728e-01 4.7181972255519735e+00 -7.8131116800908051e+00 + 19 2.0273542030054554e+00 -6.9321390413689776e-01 5.5378275920979645e+00 + 20 -2.8992330704201019e+00 -3.9663432608154254e+00 4.0721704424312932e+00 + 21 -1.6633730401917283e+01 -1.7203200527305604e+01 5.2562360770071933e+01 + 22 -2.7844833749637054e+01 -7.7953363839723231e+00 -4.0489015258276261e+01 + 23 4.4059843629649691e+01 2.5416342694057001e+01 -1.1566165666559600e+01 + 24 1.0131367137974836e+01 -4.7953608684064065e+01 2.6596957252282817e+01 + 25 -3.8708286708521399e+01 3.7071285639412084e+00 -3.1709073618998058e+01 + 26 2.8012720828539493e+01 4.3989304498157473e+01 4.4933413281732726e+00 + 27 9.8571530362050908e+00 -5.1411301180362486e+01 1.9573051745303612e+01 + 28 -4.2912520665667465e+01 1.6049864253577503e+01 -2.8368159141042312e+01 + 29 3.3449848513435846e+01 3.5359599135763816e+01 8.7714738898832820e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml index b8b94b4ff3..0b60d5f627 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 08:49:21 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -67,38 +67,38 @@ init_forces: ! |2 27 9.7332883747350500e+00 -5.1358738729048369e+01 1.9618779775225427e+01 28 -4.2804254672220495e+01 1.6023915870224371e+01 -2.8346201341747282e+01 29 3.3466063637323181e+01 3.5333330084781451e+01 8.7040684280919933e+00 -run_vdwl: 158.335895231339 -run_coul: 227.519590946073 +run_vdwl: 224.238305177817 +run_coul: 225.801481092243 run_stress: ! |2- - 3.6506607872257132e+02 3.5585430695764273e+02 5.1680852475657628e+02 -9.2985872714206963e+01 3.2903372377353364e+01 7.6473485678822016e+01 + 4.6605256944302278e+02 4.5140742319668550e+02 7.8583118030792753e+02 -1.0069614109154539e+02 3.7937803815401629e+01 1.0482860650436638e+02 run_forces: ! |2 - 1 3.4740152238342286e+00 5.4427032771462358e+01 5.7644050607261228e+01 - 2 2.4668393756802750e+01 1.7380371975594773e+01 -3.0485718210267223e+01 - 3 -3.0671694157343136e+01 -6.2331978911443215e+01 -2.4103728734957379e+01 - 4 -5.2737305972572290e+00 1.5284954213200210e+00 -3.9921019590551707e+00 - 5 -2.0255506489873780e+00 -1.7100711516331435e+00 7.2330108890907381e+00 - 6 -9.7881004390331213e+01 9.9614229340002908e+01 5.2490655374387138e+01 - 7 4.2990300026077959e+00 -2.6421621698995040e+01 -1.3451140443000605e+02 - 8 4.2808105473872988e+00 -1.4375943632156429e+00 5.7456661936974498e+01 - 9 1.3778431584771887e+01 6.0184702204278206e+00 5.3704103191084705e+01 - 10 6.9397552877966916e+01 -8.8421946235350703e+01 -2.9728905734571811e+01 - 11 -2.6530109984444792e+00 -2.6254014415901397e+00 -6.9016419112800671e+00 - 12 1.3488998124085498e+01 5.3096602787229177e+00 -3.9761002122411222e+00 - 13 5.2476613430945909e+00 -2.0217257375416988e+00 -2.9021832816849991e-01 - 14 -3.1782535244317880e+00 6.9912015288061879e-01 -5.2298944524058166e+00 - 15 5.1523123182285455e-02 5.5229850372892155e+00 1.1243208455267113e+00 - 16 4.7485119907805533e+01 -4.0801416340568281e+01 -9.5835978447194648e+01 - 17 -4.3156228306657582e+01 3.5026675166134119e+01 1.0362037180251906e+02 - 18 -2.8012897800988362e-01 4.4055353783012867e+00 -7.2872468427566126e+00 - 19 2.4156889918730302e+00 -4.9848725828795004e-01 5.6276381133609652e+00 - 20 -2.8096216871892175e+00 -3.8549785221452875e+00 3.5986530414095288e+00 - 21 -1.1657126871430725e+01 -1.0584981033486608e+01 3.5967715673523500e+01 - 22 -1.9631684014878374e+01 -5.8903283927395194e+00 -2.7738969060187113e+01 - 23 3.0820808736751285e+01 1.6933497811435625e+01 -7.6539300667680816e+00 - 24 9.5662821314537769e+00 -3.4566227662991835e+01 2.0565442898031403e+01 - 25 -3.0571276607412333e+01 2.3365514090736861e+00 -2.5139480816317924e+01 - 26 2.0369327324561425e+01 3.1959192933600814e+01 3.8804210385862645e+00 - 27 6.2843935073457615e+00 -3.5026320345857478e+01 1.2415958757322723e+01 - 28 -2.9249617779142788e+01 1.0572626231160866e+01 -1.8990198625607217e+01 - 29 2.3410891377992012e+01 2.4458634968439497e+01 6.5365136627063301e+00 + 1 -4.0613614529622577e+00 6.5516175161290619e+01 8.3581339415120524e+01 + 2 3.9976030532269050e+01 3.0258151508778759e+01 -4.8512329228981017e+01 + 3 -3.3591646867861833e+01 -9.0157757028839043e+01 -3.5206992445996100e+01 + 4 -5.4593246974569336e+00 1.4510012062020472e+00 -4.0785941494187172e+00 + 5 -2.2281676362216203e+00 -2.1153771481062571e+00 7.8585445646213499e+00 + 6 -1.3400719118246235e+02 1.4464619942449545e+02 1.3208522568936021e+02 + 7 3.2934779798581149e+00 -4.2631188537156923e+01 -2.4121630958767483e+02 + 8 7.2264008598726353e+00 -7.5980088961129306e+00 6.5580429256789813e+01 + 9 1.9742692318093127e+01 1.3614189737554845e+01 8.1519650161393756e+01 + 10 9.2962708139352671e+01 -1.1563036116753884e+02 -3.3820313142713935e+01 + 11 -2.4400421253347409e+00 -2.8543148054313039e+00 -6.9013841467758343e+00 + 12 1.4132703533511410e+01 5.2236961852365482e+00 -3.4842615956817222e+00 + 13 5.5693214555896331e+00 -2.2363825694625992e+00 -2.7971411853474509e-01 + 14 -3.3705755456036601e+00 8.1808964264212214e-01 -6.0675086802719047e+00 + 15 2.0412198716393085e-01 5.7164534354552288e+00 1.0979631402077406e+00 + 16 7.4892854506804795e+01 -5.8221977374294710e+01 -1.7407552142916344e+02 + 17 -7.1685131330897889e+01 5.3983978740837856e+01 1.8025811888395418e+02 + 18 3.0344520480337822e-01 4.7181905696230890e+00 -7.8130888841745270e+00 + 19 2.0273439870232144e+00 -6.9321998061025081e-01 5.5378137703490316e+00 + 20 -2.8992212491202918e+00 -3.9663306040180997e+00 4.0721611005788070e+00 + 21 -1.6633737668173215e+01 -1.7203208267774954e+01 5.2562385208269738e+01 + 22 -2.7844843342804037e+01 -7.7953386377407945e+00 -4.0489032890489341e+01 + 23 4.4059860514730161e+01 2.5416352814818115e+01 -1.1566172498242340e+01 + 24 1.0131372075884771e+01 -4.7953630486955021e+01 2.6596969127274438e+01 + 25 -3.8708301090320980e+01 3.7071322352063789e+00 -3.1709086073293854e+01 + 26 2.8012730539952887e+01 4.3989322885086779e+01 4.4933419356886226e+00 + 27 9.8571568073604041e+00 -5.1411324984115083e+01 1.9573060310962312e+01 + 28 -4.2912536559910365e+01 1.6049872443796005e+01 -2.8368170253235682e+01 + 29 3.3449860306859996e+01 3.5359614497132995e+01 8.7714765600775237e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml index 779a79dd9f..e0def1f392 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 08:17:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -15,22 +15,22 @@ post_commands: ! | kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 -pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n" extract: ! | cut_coul 0 natoms: 29 @@ -68,38 +68,38 @@ init_forces: ! |2 27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01 28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01 29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00 -run_vdwl: 158.517821228768 -run_coul: 115.962240913696 +run_vdwl: 224.237652226166 +run_coul: 114.106006442906 run_stress: ! |2- - 3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01 + 4.6456283590985373e+02 4.4849240500011121e+02 7.8162470384181984e+02 -9.9620431070851126e+01 3.8374186624871044e+01 1.0616278120291805e+02 run_forces: ! |2 - 1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01 - 2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01 - 3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01 - 4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00 - 5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00 - 6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01 - 7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02 - 8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01 - 9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01 - 10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01 - 11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00 - 12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00 - 13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01 - 14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00 - 15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00 - 16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01 - 17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02 - 18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00 - 19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00 - 20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00 - 21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01 - 22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01 - 23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00 - 24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01 - 25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01 - 26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00 - 27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01 - 28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01 - 29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00 + 1 -4.4578743829531442e+00 6.5576411541351405e+01 8.3926090104589164e+01 + 2 4.0160317524388127e+01 3.0006655649673458e+01 -4.8749693494665642e+01 + 3 -3.3617811991171500e+01 -9.0166441478576331e+01 -3.5181386991809831e+01 + 4 -5.3432497303839126e+00 1.4739325655529110e+00 -4.1798263073525712e+00 + 5 -2.1116930080740266e+00 -2.0431988239493939e+00 7.8006413930873304e+00 + 6 -1.3352821022289217e+02 1.4503252230736177e+02 1.3123423924371028e+02 + 7 3.0008160252617020e+00 -4.2983645763578231e+01 -2.4067964644701601e+02 + 8 7.0660815498542870e+00 -8.1603991329703600e+00 6.6105244620568101e+01 + 9 1.9942638808836854e+01 1.3910828572060179e+01 8.1474704405494165e+01 + 10 9.2932043277017883e+01 -1.1553639201869628e+02 -3.3867052495488757e+01 + 11 -2.4988213889660633e+00 -2.7287795421097258e+00 -6.9808148703689996e+00 + 12 1.4454120703581667e+01 4.8430653727207691e+00 -3.3218766510728792e+00 + 13 5.4725548767767220e+00 -2.1397142342589963e+00 -2.9758831999010849e-01 + 14 -3.5018274912522860e+00 9.3939421641223020e-01 -6.0910405870092461e+00 + 15 1.0817198069547157e-01 5.7972833490485378e+00 1.0422962406887961e+00 + 16 7.4770727037727184e+01 -5.7947037832798031e+01 -1.7374632584076090e+02 + 17 -7.1716425809992558e+01 5.3713018738139112e+01 1.7957562746066392e+02 + 18 7.4088320320688672e-01 6.0565798451759729e+00 -8.9520152493655232e+00 + 19 1.8826380608560260e+00 -1.3717068947876618e+00 6.2489577515307637e+00 + 20 -3.1176122417206718e+00 -4.5477243705143433e+00 4.6954957227025549e+00 + 21 -1.6505149528196295e+01 -1.6448772072954405e+01 5.1651839835113933e+01 + 22 -2.7929366401322110e+01 -8.0497519925810721e+00 -3.9966578268296935e+01 + 23 4.3927553198302618e+01 2.5047631123869348e+01 -1.1102698543290288e+01 + 24 9.9822817998763806e+00 -4.6407130676166801e+01 2.6100746625635626e+01 + 25 -3.8538470364419197e+01 3.0829268442369431e+00 -3.1437208253477479e+01 + 26 2.7938202295696701e+01 4.3140189552452505e+01 4.6958814005818992e+00 + 27 9.3372481738193081e+00 -4.9797590451821215e+01 1.8753337706599204e+01 + 28 -4.2557989807362048e+01 1.5174019615151627e+01 -2.7919321399704490e+01 + 29 3.3708223852808274e+01 3.4533825992556110e+01 9.1679712087039338e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml index e3df84b71f..fe6a0faf84 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Aug 2020 -date_generated: Sat Aug 22 22:05:53 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -68,38 +68,38 @@ init_forces: ! |2 27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01 28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01 29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00 -run_vdwl: 158.517821228768 -run_coul: 115.962240913696 +run_vdwl: 224.237652226166 +run_coul: 114.106006442906 run_stress: ! |2- - 3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01 + 4.6456283590985373e+02 4.4849240500011121e+02 7.8162470384181984e+02 -9.9620431070851126e+01 3.8374186624871044e+01 1.0616278120291805e+02 run_forces: ! |2 - 1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01 - 2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01 - 3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01 - 4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00 - 5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00 - 6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01 - 7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02 - 8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01 - 9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01 - 10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01 - 11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00 - 12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00 - 13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01 - 14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00 - 15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00 - 16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01 - 17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02 - 18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00 - 19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00 - 20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00 - 21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01 - 22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01 - 23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00 - 24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01 - 25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01 - 26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00 - 27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01 - 28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01 - 29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00 + 1 -4.4578743829531442e+00 6.5576411541351405e+01 8.3926090104589164e+01 + 2 4.0160317524388127e+01 3.0006655649673458e+01 -4.8749693494665642e+01 + 3 -3.3617811991171500e+01 -9.0166441478576331e+01 -3.5181386991809831e+01 + 4 -5.3432497303839126e+00 1.4739325655529110e+00 -4.1798263073525712e+00 + 5 -2.1116930080740266e+00 -2.0431988239493939e+00 7.8006413930873304e+00 + 6 -1.3352821022289217e+02 1.4503252230736177e+02 1.3123423924371028e+02 + 7 3.0008160252617020e+00 -4.2983645763578231e+01 -2.4067964644701601e+02 + 8 7.0660815498542870e+00 -8.1603991329703600e+00 6.6105244620568101e+01 + 9 1.9942638808836854e+01 1.3910828572060179e+01 8.1474704405494165e+01 + 10 9.2932043277017883e+01 -1.1553639201869628e+02 -3.3867052495488757e+01 + 11 -2.4988213889660633e+00 -2.7287795421097258e+00 -6.9808148703689996e+00 + 12 1.4454120703581667e+01 4.8430653727207691e+00 -3.3218766510728792e+00 + 13 5.4725548767767220e+00 -2.1397142342589963e+00 -2.9758831999010849e-01 + 14 -3.5018274912522860e+00 9.3939421641223020e-01 -6.0910405870092461e+00 + 15 1.0817198069547157e-01 5.7972833490485378e+00 1.0422962406887961e+00 + 16 7.4770727037727184e+01 -5.7947037832798031e+01 -1.7374632584076090e+02 + 17 -7.1716425809992558e+01 5.3713018738139112e+01 1.7957562746066392e+02 + 18 7.4088320320688672e-01 6.0565798451759729e+00 -8.9520152493655232e+00 + 19 1.8826380608560260e+00 -1.3717068947876618e+00 6.2489577515307637e+00 + 20 -3.1176122417206718e+00 -4.5477243705143433e+00 4.6954957227025549e+00 + 21 -1.6505149528196295e+01 -1.6448772072954405e+01 5.1651839835113933e+01 + 22 -2.7929366401322110e+01 -8.0497519925810721e+00 -3.9966578268296935e+01 + 23 4.3927553198302618e+01 2.5047631123869348e+01 -1.1102698543290288e+01 + 24 9.9822817998763806e+00 -4.6407130676166801e+01 2.6100746625635626e+01 + 25 -3.8538470364419197e+01 3.0829268442369431e+00 -3.1437208253477479e+01 + 26 2.7938202295696701e+01 4.3140189552452505e+01 4.6958814005818992e+00 + 27 9.3372481738193081e+00 -4.9797590451821215e+01 1.8753337706599204e+01 + 28 -4.2557989807362048e+01 1.5174019615151627e+01 -2.7919321399704490e+01 + 29 3.3708223852808274e+01 3.4533825992556110e+01 9.1679712087039338e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml index 4383c55a1c..79dd45154b 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Mon Aug 3 23:01:29 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:10 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -67,38 +67,38 @@ init_forces: ! |2 27 9.7332884809348705e+00 -5.1358738629501516e+01 1.9618779693342940e+01 28 -4.2804259382932656e+01 1.6023914430085185e+01 -2.8346203528536542e+01 29 3.3466068368781215e+01 3.5333331417895330e+01 8.7040706686759854e+00 -run_vdwl: 158.33589406052 -run_coul: 227.519616203199 +run_vdwl: 224.238305160725 +run_coul: 225.801509169719 run_stress: ! |2- - 3.6506610142382198e+02 3.5585432196398307e+02 5.1680854242642044e+02 -9.2985868616835177e+01 3.2903389766521045e+01 7.6473484219988137e+01 + 4.6605259652006634e+02 4.5140744303353154e+02 7.8583120168007440e+02 -1.0069613692077770e+02 3.7937821563053788e+01 1.0482860743226058e+02 run_forces: ! |2 - 1 3.4740137122325940e+00 5.4427031477546514e+01 5.7644049810271660e+01 - 2 2.4668394006494108e+01 1.7380374422568075e+01 -3.0485717186930390e+01 - 3 -3.0671694194688300e+01 -6.2331979212361382e+01 -2.4103728809060588e+01 - 4 -5.2737304857458360e+00 1.5284955928957380e+00 -3.9921020143568069e+00 - 5 -2.0255502655412516e+00 -1.7100705193238788e+00 7.2330110746998724e+00 - 6 -9.7881004917114424e+01 9.9614230606340129e+01 5.2490653321805482e+01 - 7 4.2990285326590163e+00 -2.6421621180728582e+01 -1.3451140836832613e+02 - 8 4.2808110486564885e+00 -1.4375951474610740e+00 5.7456664336142353e+01 - 9 1.3778432911071590e+01 6.0184713878678728e+00 5.3704104527341073e+01 - 10 6.9397553151684576e+01 -8.8421946603081096e+01 -2.9728906298815073e+01 - 11 -2.6530111544007715e+00 -2.6254011528391357e+00 -6.9016420719866858e+00 - 12 1.3488997494690972e+01 5.3096597788660667e+00 -3.9761000038075451e+00 - 13 5.2476618246843048e+00 -2.0217253969516493e+00 -2.9021853056035080e-01 - 14 -3.1782541836839560e+00 6.9912061140625337e-01 -5.2298944690262426e+00 - 15 5.1522252095229384e-02 5.5229852065671130e+00 1.1243213270377830e+00 - 16 4.7485121131117580e+01 -4.0801417892954383e+01 -9.5835978095106611e+01 - 17 -4.3156227647458110e+01 3.5026673322355016e+01 1.0362037387690761e+02 - 18 -2.8012872173427644e-01 4.4055348930819980e+00 -7.2872470347236336e+00 - 19 2.4156852945869032e+00 -4.9849041715282327e-01 5.6276372347324282e+00 - 20 -2.8096179678915001e+00 -3.8549753374075713e+00 3.5986537839123063e+00 - 21 -1.1657126725063907e+01 -1.0584980409994705e+01 3.5967714751480528e+01 - 22 -1.9631687853001058e+01 -5.8903303709644561e+00 -2.7738970022953254e+01 - 23 3.0820812352804918e+01 1.6933499181982242e+01 -7.6539279665433311e+00 - 24 9.5662818501205109e+00 -3.4566226551842625e+01 2.0565441879541613e+01 - 25 -3.0571279410409204e+01 2.3365486317254778e+00 -2.5139482149253311e+01 - 26 2.0369330645008652e+01 3.1959194195493058e+01 3.8804233038006255e+00 - 27 6.2843935712978904e+00 -3.5026318882468502e+01 1.2415958172673916e+01 - 28 -2.9249621303753152e+01 1.0572624422891584e+01 -1.8990200158235847e+01 - 29 2.3410895051280438e+01 2.4458635343944739e+01 6.5365157793386128e+00 + 1 -4.0613632117733367e+00 6.5516173298245917e+01 8.3581338666819846e+01 + 2 3.9976030749835736e+01 3.0258154189898068e+01 -4.8512328760142331e+01 + 3 -3.3591646753051712e+01 -9.0157756931374010e+01 -3.5206992395535522e+01 + 4 -5.4593245956120207e+00 1.4510014059218270e+00 -4.0785940852684099e+00 + 5 -2.2281672944313740e+00 -2.1153765972694818e+00 7.8585447910592974e+00 + 6 -1.3400719237373733e+02 1.4464620204728669e+02 1.3208522263787717e+02 + 7 3.2934765488285516e+00 -4.2631188605183709e+01 -2.4121631274255139e+02 + 8 7.2264027739625920e+00 -7.5980115874199408e+00 6.5580432013308979e+01 + 9 1.9742693007325705e+01 1.3614192059187204e+01 8.1519650892370208e+01 + 10 9.2962708124323655e+01 -1.1563036131327461e+02 -3.3820313540957201e+01 + 11 -2.4400422210407657e+00 -2.8543145401133581e+00 -6.9013843344390855e+00 + 12 1.4132703342350098e+01 5.2236952835251422e+00 -3.4842613856968612e+00 + 13 5.5693220477662129e+00 -2.2363821964385515e+00 -2.7971437145876077e-01 + 14 -3.3705761274113146e+00 8.1808991221781091e-01 -6.0675086412045340e+00 + 15 2.0412091534975091e-01 5.7164534404188254e+00 1.0979637522734575e+00 + 16 7.4892854863191417e+01 -5.8221978315398225e+01 -1.7407552096233391e+02 + 17 -7.1685129920680652e+01 5.3983976310233267e+01 1.8025812114252651e+02 + 18 3.0344554349714725e-01 4.7181904879117376e+00 -7.8130896885312948e+00 + 19 2.0273402083263439e+00 -6.9322318455971965e-01 5.5378129351929948e+00 + 20 -2.8992176376048877e+00 -3.9663276457479228e+00 4.0721624440802424e+00 + 21 -1.6633737713961295e+01 -1.7203208165445368e+01 5.2562385095055433e+01 + 22 -2.7844847557443828e+01 -7.7953407984053289e+00 -4.0489034913365863e+01 + 23 4.4059864874789000e+01 2.5416354812928713e+01 -1.1566170698695506e+01 + 24 1.0131372131491679e+01 -4.7953630260857068e+01 2.6596969158757638e+01 + 25 -3.8708304981504511e+01 3.7071296641791713e+00 -3.1709087966863780e+01 + 26 2.8012734697616040e+01 4.3989325330606924e+01 4.4933443626092116e+00 + 27 9.8571567278348269e+00 -5.1411324950212602e+01 1.9573060253383161e+01 + 28 -4.2912541162578357e+01 1.6049871039177582e+01 -2.8368172517392424e+01 + 29 3.3449864994342612e+01 3.5359615809960985e+01 8.7714788591227322e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml index 7d419e2da2..f3c37e100a 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 16:19:43 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:11 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -9,90 +9,90 @@ pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf 0.25 8.0 -pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722\n" extract: ! "" natoms: 29 init_vdwl: 225.01325775005 init_coul: -115.714526063965 init_stress: ! |2- - 4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527208e+02 -1.0070292272125866e+02 3.7932502866866926e+01 1.0553864562325973e+02 + 4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527231e+02 -1.0070292272125855e+02 3.7932502866866884e+01 1.0553864562325978e+02 init_forces: ! |2 1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01 2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01 3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01 4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00 - 5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00 + 5 -2.1840552105120996e+00 -2.0820945236498698e+00 7.8504362907775436e+00 6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02 7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02 - 8 7.7977506904524718e+00 -8.5382231680036949e+00 6.6109004772120187e+01 - 9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01 + 8 7.7977506904524736e+00 -8.5382231680036966e+00 6.6109004772120187e+01 + 9 1.9941491302607346e+01 1.3989277582182680e+01 8.2015176223230981e+01 10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01 11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00 - 12 1.4309767269332688e+01 5.0245809380075492e+00 -3.2735260664726571e+00 - 13 5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01 - 14 -3.4645291929560260e+00 9.0208906948568501e-01 -6.1598725549849505e+00 - 15 1.6497973196839799e-01 5.7610138437210665e+00 1.0388423002469944e+00 + 12 1.4309767269332687e+01 5.0245809380075501e+00 -3.2735260664726580e+00 + 13 5.5540753662652991e+00 -2.2023993732628724e+00 -3.0618787941595521e-01 + 14 -3.4645291929560260e+00 9.0208906948568457e-01 -6.1598725549849505e+00 + 15 1.6497973196839777e-01 5.7610138437210665e+00 1.0388423002469944e+00 16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02 17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02 - 18 5.4865434693948656e-01 5.4795093909080039e+00 -8.4742180617754261e+00 - 19 1.9220633751034335e+00 -1.0885665726844067e+00 5.9236082764536597e+00 + 18 5.4865434693948656e-01 5.4795093909080022e+00 -8.4742180617754261e+00 + 19 1.9220633751034335e+00 -1.0885665726844072e+00 5.9236082764536597e+00 20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00 - 21 -1.6525887219216504e+01 -1.6791180321860907e+01 5.2088959037553671e+01 - 22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+01 + 21 -1.6525887219216497e+01 -1.6791180321860907e+01 5.2088959037553686e+01 + 22 -2.7794558712527092e+01 -7.9035624631990222e+00 -4.0215539211939507e+01 23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01 24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01 25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01 - 26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678690e+00 - 27 9.4540809516248174e+00 -5.0442863407123866e+01 1.9202978230103987e+01 + 26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678681e+00 + 27 9.4540809516247997e+00 -5.0442863407123895e+01 1.9202978230103980e+01 28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01 - 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25 -4.4474122172672985e+01 8.9118115293290980e+00 -3.8594057273878882e+01 - 26 2.7847861318215831e+01 5.1391946083629762e+01 2.3184209889531142e+00 - 27 9.8033887832114033e+00 -6.5878073982531987e+01 2.2063009078495845e+01 - 28 -4.4248759927765477e+01 2.1902253188351867e+01 -3.0187170333541843e+01 - 29 3.4834458171891903e+01 4.3957409345183478e+01 8.1044414335204280e+00 + 1 -1.4505263340624662e+01 -1.3069826884538898e+01 2.1092273240232334e+01 + 2 1.7216929699569594e+01 1.1222653354918181e+01 -2.1892026658892760e+01 + 3 1.9689659133582163e-01 8.4089709839905469e-01 3.2691229507601138e-01 + 4 -4.1534123724459276e-01 -4.7942040205303499e-01 -6.2372283685814967e-01 + 5 -8.0983629907930077e-01 -7.0364522896705939e-01 1.0613059784230094e-01 + 6 -1.5349604856791370e+01 1.5522546924799940e+01 2.0756281297832874e+01 + 7 2.5720205395173057e+00 -6.5136694191526150e+00 -2.5754699982146299e+01 + 8 5.4783011177980798e+00 -1.3193790377127209e+01 -1.9732158944509290e+01 + 9 6.7823956616450456e+00 2.9328643102381267e+00 2.9267293877977238e+01 + 10 1.5701490834675309e+00 -3.8293776378819531e+00 -4.4681502716367193e-02 + 11 -3.4080685500280089e-01 6.3394138301719993e-01 4.2521300521638838e-01 + 12 3.6335920149821210e-01 -1.4542882227067147e+00 3.4250588402471536e+00 + 13 3.1021896119350991e+00 -1.3629775427304498e+00 -1.9236601260012270e-01 + 14 -1.8791529231416744e+00 4.5416896729772194e-01 -3.4214086468019449e+00 + 15 4.9947705909602841e-01 3.2294681516348525e+00 1.5065456540899641e-01 + 16 9.3152895494380115e+00 -7.2584606007912740e+00 -2.8037105174417249e+01 + 17 -1.2853807315028448e+01 1.2730457404190695e+01 2.2646649542757135e+01 + 18 -3.8896274444740597e+00 -1.8742984005196448e+01 7.8575622292818892e+01 + 19 -3.6657681210304887e+01 -2.4147367233205287e+01 -4.6880920994817359e+01 + 20 4.0110836482195197e+01 4.3026017430590635e+01 -3.0166674909873894e+01 + 21 -2.2266717418800365e+01 -2.5007792207614962e+01 7.7439548112199361e+01 + 22 -3.2986424583514150e+01 -7.4943575521934962e+00 -5.6719145374965272e+01 + 23 5.4861504180702049e+01 3.2888028352139067e+01 -2.0245497429195499e+01 + 24 1.6994333620812245e+01 -6.9071608975734406e+01 4.0281992417369800e+01 + 25 -5.0022578934028282e+01 1.0236526699813956e+01 -4.3029340089682030e+01 + 26 3.2556772729625038e+01 5.8630191330865074e+01 2.2575959885742858e+00 + 27 1.0740675179027832e+01 -7.5810812405906574e+01 2.6655288241835144e+01 + 28 -5.1859214575097845e+01 2.4967730720910470e+01 -3.5779461664571272e+01 + 29 4.1474926685469335e+01 5.0824886566985427e+01 9.1126959066595141e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml index 2c37a7cbaf..dc1acb0861 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 18:05:39 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:13 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -11,8 +11,9 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! | + timestep 0.001 pair_modify mix arithmetic - velocity all scale 100.0 + velocity all scale 10.0 pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 @@ -59,37 +60,37 @@ init_forces: ! |2 28 1.4599082339749709e+00 -1.1137079999601494e+00 1.1194166285875853e+00 29 -1.0388110297844579e+00 -1.8210443500550793e+00 -9.9526404197437260e-02 run_vdwl: 0 -run_coul: 17.6107797790349 +run_coul: 17.8169760115007 run_stress: ! |- - -5.7306972095366415e+00 -3.8270510700116196e+00 -7.2779289330125732e+00 -2.5362745653990735e+00 -7.8565195626099893e-01 -1.3039738114740602e+00 + -5.5793011954282141e+00 -3.8070193642083279e+00 -7.4794630173410894e+00 -2.4558653142135030e+00 -7.0075036097944821e-01 -1.0383497954708332e+00 run_forces: ! |2 - 1 -9.2469944376363478e-01 -1.4633990604614862e+00 6.1623324473144792e-01 - 2 9.8769980028585203e-01 1.0246168054119145e+00 -9.9555728698479706e-01 - 3 3.2795947395595054e-01 7.3990072299044563e-01 2.0964247130025565e-01 - 4 -4.3816074220748102e-01 9.3677606560656823e-02 -3.1713411018068471e-01 - 5 -1.7952682653513213e-01 -1.6505898170269842e-01 5.4467602013728056e-01 - 6 1.4393079881714252e-01 -8.4360752690500496e-01 -3.6132694843745248e+00 - 7 5.7463149876039572e-02 5.5667854235582193e-01 3.3580529175679255e+00 - 8 2.5755285591544669e-01 -5.4230668534859150e-01 -1.7678224361644457e+00 - 9 4.0439090182406828e-01 3.5935731614353328e-01 2.1420550846668656e+00 - 10 -3.2060541264126202e-01 8.4296326730048421e-01 -4.9149743886351099e-02 - 11 -1.8625599585102814e-01 -2.8622315342513477e-01 -5.1047977683976953e-01 - 12 -6.9917040965471888e-01 -4.0095737678873944e-01 5.2949097463363126e-01 - 13 4.6175524623413344e-01 -1.0368824662732480e-01 -4.9311690547319188e-02 - 14 -1.6996836045964978e-01 9.0738886674394365e-02 -4.8811626882649645e-01 - 15 5.2186719741275256e-02 4.9901704129949681e-01 9.9548046955244912e-02 - 16 -5.7746801629210798e-01 -1.8477427567456291e-02 3.3035800908683361e+00 - 17 8.4578770140175308e-01 -3.9183056934394106e-01 -3.1272609108735243e+00 - 18 1.1534016407507593e-02 7.3129309519506891e-01 -2.7341472962337385e+00 - 19 1.1195851145146967e+00 6.0217647054773749e-01 1.7300303327527813e+00 - 20 -1.1636306814896318e+00 -1.3439631451481258e+00 1.0910159858362631e+00 - 21 7.6793445512724079e-01 8.9579468101024207e-01 -2.8104002419134653e+00 - 22 9.1200586623602120e-01 1.4075388341601403e-01 1.9417689855355895e+00 - 23 -1.6979025524191678e+00 -1.0179017340175387e+00 8.8976666169167618e-01 - 24 -6.8161874955847124e-01 2.5837248403707593e+00 -1.5235371697927560e+00 - 25 1.5229269410706676e+00 -5.6677307068306881e-01 1.4598684598913816e+00 - 26 -8.4661937069642890e-01 -2.0149673927706684e+00 7.0260249515732662e-02 - 27 -4.7328933846867238e-01 2.9391689652428674e+00 -9.1013338727296678e-01 - 28 1.5533967438622545e+00 -1.0953629455445881e+00 1.1065174454831872e+00 - 29 -1.0671938852326637e+00 -1.8453448081850712e+00 -1.9618716767675881e-01 + 1 -9.1190089645849814e-01 -1.4426833954851044e+00 6.5366207461919212e-01 + 2 9.9050416235937055e-01 1.0185584253929938e+00 -1.0372711584203895e+00 + 3 3.2854323302159361e-01 7.2180882061045459e-01 2.0545894310901905e-01 + 4 -4.4895654584658728e-01 9.9620700148318128e-02 -3.1489055288436202e-01 + 5 -1.8062320036166105e-01 -1.6557069347761144e-01 5.4861980303050650e-01 + 6 1.3691893202381827e-01 -8.3615264727683236e-01 -3.6772100085399089e+00 + 7 5.7828712570460454e-02 5.4685082761176984e-01 3.4205071020338274e+00 + 8 2.5689349384498611e-01 -5.5447588323833152e-01 -1.7791715062737306e+00 + 9 4.0982900973348751e-01 3.7744344351281323e-01 2.1493172837748733e+00 + 10 -3.2140634331347612e-01 8.5629705410110690e-01 -2.8547571610599551e-02 + 11 -1.9052752165411513e-01 -2.9588592767795074e-01 -5.2673389192484266e-01 + 12 -7.1050119711924609e-01 -3.9909749541367889e-01 5.4896086302121960e-01 + 13 4.6787145486822035e-01 -1.1333625434671461e-01 -5.1978444149741537e-02 + 14 -1.7328845518589209e-01 9.8862087814187136e-02 -5.0080127335216096e-01 + 15 5.7845766331816921e-02 4.9704874413201350e-01 9.2348848198947064e-02 + 16 -5.7403371985401919e-01 -3.8393206517259547e-02 3.2989226333694934e+00 + 17 8.4849938590025509e-01 -3.7939834805923978e-01 -3.1162061402158328e+00 + 18 6.2147938566784779e-02 8.0482456395585789e-01 -2.8550037949612861e+00 + 19 1.0601488743203664e+00 5.2939513082993228e-01 1.7477182981153030e+00 + 20 -1.1555031291313740e+00 -1.3452670635808766e+00 1.1937863633828258e+00 + 21 7.6444406063760995e-01 9.9556940326777899e-01 -2.8767120525513690e+00 + 22 8.5718037553261928e-01 8.1619670544840678e-02 1.9670279526542149e+00 + 23 -1.6397830901477590e+00 -1.0579861885722810e+00 9.3111330738949771e-01 + 24 -6.5853378523882022e-01 2.6302208616054235e+00 -1.5551966675627231e+00 + 25 1.4910178984812363e+00 -6.1717242420251250e-01 1.4368700773132415e+00 + 26 -8.3809699307472507e-01 -2.0113035250387350e+00 1.2507630856795623e-01 + 27 -4.2594440737867778e-01 2.9316034150569141e+00 -9.8443803478891678e-01 + 28 1.5236077842735218e+00 -1.0963012501421914e+00 1.1316028001336618e+00 + 29 -1.0841817977012969e+00 -1.8366988455550839e+00 -1.4683156147791585e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml index fcb8b91122..1b1044ba69 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Fri Aug 7 17:58:41 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:13 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -10,8 +10,9 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! | + timestep 0.001 pair_modify mix arithmetic - velocity all scale 100.0 + velocity all scale 10.0 input_file: in.fourmol pair_style: coul/streitz 8.0 wolf 0.25 pair_coeff: ! | @@ -53,37 +54,37 @@ init_forces: ! |2 28 1.4672946614091067e+00 -1.1339632350120408e+00 1.1290303061925724e+00 29 -1.0331746995782534e+00 -1.8417135865371881e+00 -9.0661681750742795e-02 run_vdwl: 0 -run_coul: 2.78075250188602 +run_coul: 2.98904393402013 run_stress: ! |- - -5.7589740747404425e+00 -3.8737473874024548e+00 -7.3573126149975385e+00 -2.5143257039647411e+00 -7.7561600251146512e-01 -1.2842633088937629e+00 + -5.6078601708855027e+00 -3.8555192197060535e+00 -7.5568621153826454e+00 -2.4336548878477799e+00 -6.9060480033072891e-01 -1.0163079058723261e+00 run_forces: ! |2 - 1 -9.3128585103467421e-01 -1.4616893717996533e+00 6.2506771777797521e-01 - 2 9.9071843787358538e-01 1.0179453831421861e+00 -1.0018467536007236e+00 - 3 3.2738862523605139e-01 7.3961485179912378e-01 2.1031861326785153e-01 - 4 -4.3570490323349020e-01 9.4014176356369397e-02 -3.1939631015404735e-01 - 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-2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00 + -2.2878994271888388e+01 -4.2864533290609835e+01 -3.8706386047553700e+01 4.4580897260806838e+00 -6.6095207311155475e+00 9.6124915253697747e+00 run_forces: ! |2 - 1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01 - 2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00 - 3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02 - 4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01 - 5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02 - 6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00 - 7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00 - 8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00 - 9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00 - 10 -2.4457491143848711e-01 3.4620236209648592e-01 -2.4227373815613129e-01 - 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25 -3.3536020084019192e+01 5.3434177835053038e+00 -2.8542923861815211e+01 - 26 2.1168768190727246e+01 3.6468979949788483e+01 2.7194251563161034e+00 - 27 6.7596879628888722e+00 -4.2934067896212120e+01 1.4454254639022803e+01 - 28 -3.0946671037079934e+01 1.3715958306415276e+01 -2.0695277777595567e+01 - 29 2.4197430790376114e+01 2.9227486670938596e+01 6.2347707141212778e+00 + 1 -5.4061199004025212e+01 1.8129670868853398e+02 3.0210306844559409e+02 + 2 1.5973239485029316e+02 1.3155902771877368e+02 -1.8749172109738140e+02 + 3 -1.0456393163997480e+02 -3.0273001627940300e+02 -1.1486829470470664e+02 + 4 -6.8827329197155906e+00 1.8571499845313781e+00 -4.9057251530066708e+00 + 5 -2.2121462783987482e+00 -3.5851167133602386e+00 1.0603744059511396e+01 + 6 -6.3234802907071150e+02 7.2271107715732205e+02 8.0714882564097979e+02 + 7 4.1513795915696114e+01 -2.4278786542296422e+02 -1.2399307207699733e+03 + 8 8.4938823539894955e+01 -9.8785079687441510e+01 2.2184223380691790e+02 + 9 7.9859005201632385e+01 8.5793226334896829e+01 3.5315604492958715e+02 + 10 4.1258854249248560e+02 -4.7060666729759089e+02 -1.4140001251947066e+02 + 11 -2.0533296174172486e+00 -5.1271607698595885e+00 -8.3919966746653412e+00 + 12 1.2326917269974862e+01 6.4024316237576109e+00 -5.0536198780255166e+00 + 13 7.0797462176615564e+00 -2.7927545014097785e+00 -1.2834080147879287e-01 + 14 -2.9360321564990559e+00 5.8395159589434320e-01 -7.5832698841216093e+00 + 15 -1.9354237875785993e-01 7.4727070564778888e+00 2.6677948016730761e+00 + 16 3.4115511199346531e+02 -2.4397630453805252e+02 -8.7696227605451929e+02 + 17 -3.3390850984375930e+02 2.3273959973150392e+02 8.8917925298328271e+02 + 18 -1.8942355741861452e-02 -3.3972265797066456e-02 3.1524767520303830e-02 + 19 3.7924327072389944e-04 -2.8111336837416298e-04 1.9075305444196703e-03 + 20 -1.0709978068558514e-03 -1.1145013292765600e-03 4.6168821790303294e-04 + 21 -2.9639170010601383e+01 -3.3661321147291389e+01 9.3997170721687226e+01 + 22 -4.5171933265574033e+01 -1.1024470954326327e+01 -7.0642652852574358e+01 + 23 7.4797908095022223e+01 4.4701017742758943e+01 -2.3340535410484033e+01 + 24 1.6467280961303903e+01 -8.8826793302143372e+01 4.7819201028404621e+01 + 25 -6.3362049294267955e+01 1.0070222983003081e+01 -5.3291065921864472e+01 + 26 4.6882172231240233e+01 7.8742436783769293e+01 5.4454536424440496e+00 + 27 2.0993917715476478e+01 -9.4414232129112776e+01 3.7224306922481865e+01 + 28 -7.4578825198088978e+01 3.2022373639799575e+01 -5.0363635505100518e+01 + 29 5.3595448303922865e+01 6.2401219582427984e+01 1.3132876258526228e+01 ... diff --git a/unittest/force-styles/tests/mol-pair-morse.yaml b/unittest/force-styles/tests/mol-pair-morse.yaml index 60e5f8736f..cf75cd6dbd 100644 --- a/unittest/force-styles/tests/mol-pair-morse.yaml +++ b/unittest/force-styles/tests/mol-pair-morse.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 06:16:31 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:19 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -9,22 +9,17 @@ pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse 8.0 -pair_coeff: ! | - 1 1 0.0202798941614106 2.78203488021395 2.725417159299 - 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 - 1 3 0.0202934330695928 2.43948720203264 3.10711749999622 - 1 4 0.0175731334238374 2.48316585521317 3.05258880102438 - 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 - 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 - 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 - 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 - 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 - 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 - 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 - 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 - 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 - 4 5 0.0152259201379927 2.24227873774009 3.37976131582396 - 5 5 0.0152259201379927 2.24227873774009 3.37976131582396 +pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 + 3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 + \n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 + 2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 + \n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 + 14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 + \n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 + 2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 + \n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 + 2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 + \n" extract: ! | d0 2 r0 2 @@ -64,38 +59,38 @@ init_forces: ! |2 27 4.7651790357913413e+00 -2.6604506061914726e+01 9.9133183430581937e+00 28 -2.0185283324331216e+01 8.6749457172768381e+00 -1.3657622292205492e+01 29 1.5422773526309053e+01 1.7931256324764902e+01 3.7433644842857023e+00 -run_vdwl: 98.4173659727247 +run_vdwl: 110.4949161861 run_coul: 0 run_stress: ! |2- - 1.9601409825764244e+02 1.9700352340793867e+02 2.9154284456666102e+02 -3.7890862068884516e+01 2.2194711647529434e+01 2.9595945401409004e+01 + 2.0994784428585552e+02 2.1021437576600792e+02 3.3123757135001267e+02 -3.7734658940331229e+01 2.3722482472838379e+01 3.1022635675675680e+01 run_forces: ! |2 - 1 -1.2307232908171140e+00 2.6447499604123792e+01 3.0470800988824852e+01 - 2 1.4299083252799704e+01 1.1826264809267556e+01 -1.6429998371091589e+01 - 3 -1.4157388308806942e+01 -3.1600857564116438e+01 -1.2693607798578579e+01 - 4 -3.3658701232884636e+00 8.8274427095692809e-01 -2.4548191697219108e+00 - 5 -1.0445920667596209e+00 -1.7759542284198366e+00 4.8041006695477559e+00 - 6 -4.3663248915575750e+01 4.6750257813837699e+01 3.2568898523181730e+01 - 7 -1.1941585252067125e-01 -1.2508304303814786e+01 -7.4567460991176873e+01 - 8 -2.8365089471509214e-01 -2.4283979863317655e+00 2.4825226034160149e+01 - 9 6.4234184494220852e+00 6.6360503305956495e+00 2.7951975466134691e+01 - 10 3.0610662535207027e+01 -4.1069618937762037e+01 -1.2566492808646194e+01 - 11 -9.5038761635530500e-01 -2.2898897318967251e+00 -3.7835192659808552e+00 - 12 7.2054240205507911e+00 3.1352365394706498e+00 -3.4732363827171837e+00 - 13 3.5724625921834581e+00 -1.3512903536346499e+00 -5.3544979287141810e-02 - 14 -1.3844723448954175e+00 2.2392513620749629e-01 -3.5288110787305649e+00 - 15 -1.6704585547662304e-01 3.8585136572758363e+00 1.4472031468930326e+00 - 16 2.5395500733365513e+01 -2.1203013326039397e+01 -5.1476844050837393e+01 - 17 -2.1109003525403882e+01 1.4497432185225815e+01 5.8945083044906688e+01 - 18 -2.0411066352797054e-02 -3.1623199720373009e-02 2.7105749669223678e-02 - 19 1.8505526918757687e-04 1.5148739166929051e-04 1.4466635015436468e-04 - 20 -2.1725954571798952e-04 -1.8964940343340269e-04 -3.4850035544525785e-05 - 21 -7.1560637225634522e+00 -7.8117345647459393e+00 2.3472478984082034e+01 - 22 -1.1620561400949969e+01 -2.9918170109617419e+00 -1.7768473766611599e+01 - 23 1.8773358841033328e+01 1.0807449311421589e+01 -5.7001611255271971e+00 - 24 5.8670747051779903e+00 -2.2854071160991367e+01 1.3389356812028607e+01 - 25 -1.7841968973681702e+01 2.5813804372924047e+00 -1.5089203976763809e+01 - 26 1.1965180488998783e+01 2.0268154591354669e+01 1.6847641157829507e+00 - 27 4.4982247159202604e+00 -2.3705153120939599e+01 8.3847072928631317e+00 - 28 -1.7971511804048767e+01 7.7287341482634551e+00 -1.1947618540558626e+01 - 29 1.3475957631829143e+01 1.5978120816092874e+01 3.5619816618400466e+00 + 1 -2.9949017644684575e+00 2.7890771224635174e+01 3.5293938136664877e+01 + 2 1.7158688826048412e+01 1.4142621040632889e+01 -2.0127688379634918e+01 + 3 -1.4241795107312500e+01 -3.5953756504442524e+01 -1.4432038361312786e+01 + 4 -3.5399187105772074e+00 9.1442215062895182e-01 -2.5289646197198121e+00 + 5 -1.1270464055366556e+00 -1.9137960141693937e+00 5.0708742928807489e+00 + 6 -4.8897916549024529e+01 5.2786691723033719e+01 4.4006443103914378e+01 + 7 -6.5388756406709769e-01 -1.4335460960644983e+01 -9.0587643230115702e+01 + 8 9.0933757058782227e-01 -4.2458191038511464e+00 2.5351078976724200e+01 + 9 7.4635563343943865e+00 8.0135407700724564e+00 3.3008830083102289e+01 + 10 3.3237259137762393e+01 -4.4167898555830625e+01 -1.2586861365338137e+01 + 11 -9.7631219986326634e-01 -2.5035581780285936e+00 -4.0723007500665842e+00 + 12 7.4120289525395924e+00 3.1816492976234616e+00 -3.1421609207993830e+00 + 13 3.7404015831565980e+00 -1.4769618241143294e+00 -6.6399627802732897e-02 + 14 -1.5253062768370498e+00 3.0086770481785063e-01 -3.9207523822780224e+00 + 15 -9.3578413684673442e-02 3.9066679443797896e+00 1.3911472549235808e+00 + 16 2.9069532644644443e+01 -2.3346523003884744e+01 -6.1762724187622787e+01 + 17 -2.4909601215265024e+01 1.6837320952626239e+01 6.9089962309526371e+01 + 18 -2.0470938715755362e-02 -3.1697065344220808e-02 2.7212163257336146e-02 + 19 2.3769880435706004e-04 1.9470350146815464e-04 1.5538300065802600e-04 + 20 -2.7373478426002653e-04 -2.3641470477911943e-04 -4.7279594689656269e-05 + 21 -7.9023993697657549e+00 -9.2872157186011268e+00 2.6717873280510201e+01 + 22 -1.2930841791065506e+01 -3.1568634976868610e+00 -2.0217222860067601e+01 + 23 2.0830079726403813e+01 1.2447856580023767e+01 -6.4969351046655150e+00 + 24 5.2735047568299764e+00 -2.4662311420900391e+01 1.3820347884273886e+01 + 25 -1.8242339680719812e+01 2.8958785393126072e+00 -1.5342197195392686e+01 + 26 1.2959293627242783e+01 2.1761919864735567e+01 1.5070124593757419e+00 + 27 4.8304165549645841e+00 -2.6669072622590612e+01 9.9001441373968397e+00 + 28 -2.0267106973368605e+01 8.6989143653622385e+00 -1.3685582988629843e+01 + 29 1.5439359281676991e+01 1.7971854023408181e+01 3.7844997874901063e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml index ed6f0501fb..e933b47a0b 100644 --- a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml +++ b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Tue Aug 11 09:15:04 202 +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:19 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -59,38 +59,38 @@ init_forces: ! |2 27 4.7651727706625060e+00 -2.6604514922840195e+01 9.9133238206128400e+00 28 -2.0185283324769507e+01 8.6749457166585184e+00 -1.3657622291951469e+01 29 1.5422773525965512e+01 1.7931256323978314e+01 3.7433644846642018e+00 -run_vdwl: 98.417588075604 +run_vdwl: 110.495138818121 run_coul: 0 run_stress: ! |2- - 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