Loading src/USER-OMP/thr_omp.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -485,7 +485,7 @@ void ThrOMP::e_tally_thr(Pair * const pair, const int i, const int j, } } } if (pair->eflag_atom) { if (pair->eflag_atom && thr->eatom_pair) { const double epairhalf = 0.5 * (evdwl + ecoul); if (newton_pair || i < nlocal) thr->eatom_pair[i] += epairhalf; if (newton_pair || j < nlocal) thr->eatom_pair[j] += epairhalf; Loading unittest/force-styles/tests/angle-charmm.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -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 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-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 ... unittest/force-styles/tests/angle-class2.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -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 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-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 ... unittest/force-styles/tests/angle-class2_p6.yaml +49 −49 Original line number Diff line number Diff line --- 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 Loading @@ -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 10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01 11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00 12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00 13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00 14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00 10 -9.2183983294618113e+00 2.5308833813269253e+01 -6.6220570658369525e+01 11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305595e+00 12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00 13 3.1055913097859387e+00 8.1431291943766304e+00 -1.2597770427903630e+00 14 1.6321556949530429e+01 -6.4737931388148002e+00 -6.0969371866598330e+00 15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01 16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00 17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01 18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00 19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00 20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00 21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01 22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00 23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00 18 4.7908727278798890e-01 1.6800089017685975e+00 -5.5268872325673071e+00 19 -2.0533806022955563e+00 -2.3525963295672470e+00 2.1320669593942201e+00 20 1.5742933295075674e+00 6.7258742779864933e-01 3.3948202731730870e+00 21 3.9487365123920992e+00 4.3175299645965515e+00 -1.1481914586060395e+01 22 -6.5477065825321601e+00 -4.1918674696340856e+00 3.4304242277121375e+00 23 2.5989700701400609e+00 -1.2566249496246562e-01 8.0514903583482571e+00 24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00 25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01 26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00 27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01 28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02 29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01 run_energy: 34.7710021802843 run_energy: 45.4458285940593 run_stress: ! |2- 8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01 1.0224054425179162e+02 -8.5151354715203126e+01 1.1081280882090672e+01 9.2245389115064398e+01 -3.1084294543117402e+01 5.2530572051471558e-01 run_forces: ! |2 1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01 2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01 3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01 4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01 5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01 6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01 7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00 8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01 9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00 10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01 11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00 12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00 13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01 14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00 15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00 16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00 17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01 18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00 19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00 20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00 21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00 22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01 23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00 24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01 25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02 26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01 27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01 28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03 29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01 1 4.6697063144899758e+01 9.5464292184313084e+00 -2.1329615486413495e+01 2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01 3 -1.0106423829890657e+01 4.2276216760085092e+01 3.9655618981253937e+01 4 -1.6122153804166530e+01 -2.0098535935851185e+01 1.2653292967815302e+01 5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01 6 5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01 7 -1.8067710814224181e+01 1.7005356519278848e+01 1.5568722867815019e+00 8 -1.0458368774535296e+01 -1.5609267760781632e+01 8.4230369919214809e+01 9 -1.4631291097137083e+01 1.7116505329041448e+01 3.5366441447941890e+00 10 -9.1083165882262076e+00 2.5081593622661249e+01 -6.6121298210985884e+01 11 -2.0530357257878578e+01 -7.0564447871249403e+00 7.4970247183653580e+00 12 -4.5873997835014801e-01 -6.7403152848189372e+00 -7.3618095936615644e+00 13 3.0256572433426814e+00 7.9773984059331964e+00 -1.1599242567025270e+00 14 1.6325706512702343e+01 -6.0365250687180749e+00 -6.0596004500231722e+00 15 1.2032945183866531e+01 -4.6546995895395877e+00 1.4984301967909428e+01 16 9.4390297519529085e+00 9.1831355042234861e+00 6.8856259318712949e+00 17 -8.2574532229437936e-01 1.0508025317442151e+00 -2.2665954686757872e-01 18 4.1662989358421232e-01 1.4355996421935044e+00 -4.6916034993533247e+00 19 -1.7454971864999060e+00 -2.0016595685522596e+00 1.8125096096904596e+00 20 1.3288672929156937e+00 5.6605992635875502e-01 2.8790938896628648e+00 21 3.7257651397379274e+00 4.0481698601097618e+00 -1.0827748711362894e+01 22 -6.1593116505043302e+00 -3.9305093611054267e+00 3.2463350269770475e+00 23 2.4335465107664027e+00 -1.1766049900433539e-01 7.5814136843858462e+00 24 -7.6007402633523591e-01 4.2086622887143186e+00 -2.2508903023980524e+00 25 -1.2107922707762828e+00 -2.8924996458903025e+00 1.9797184221876996e-01 26 1.9708662971115187e+00 -1.3161626428240165e+00 2.0529184601792827e+00 27 -1.2690270602781828e-01 2.1785298361926788e+00 -6.5914069596767511e-01 28 -7.4337188319492098e-01 -1.2769741264135199e+00 -7.1075298663885261e-02 29 8.7027458922273926e-01 -9.0155570977915866e-01 7.3021599463156039e-01 ... unittest/force-styles/tests/angle-cosine.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -50,37 +50,37 @@ init_forces: ! |2 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 run_energy: 1244.44896829426 run_energy: 1345.58352455998 run_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 9.6442128885179770e+01 -4.8453952330886217e+01 -4.7988176554293645e+01 2.1952791027456863e+02 1.5268865805166467e+02 4.9751785588281081e+01 run_forces: ! |2 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01 11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00 12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01 25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01 26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 1 3.3310959657199788e+01 -5.8040296100287833e+01 -1.2945524266694179e+02 2 8.5870393959942355e+00 7.0408819029851827e+01 5.6967154758251091e+01 3 -6.9963805394039028e+01 1.1311751605237619e+02 1.4714334367816153e+02 4 2.5205511921403478e+01 -4.5763127545222865e+01 -5.3247479111835744e+01 5 2.9147753296847696e+01 -6.0006135675323264e+01 -1.2436844405719620e+01 6 -2.3612945069563093e+01 -3.0741773482400543e+01 -1.5833911790837433e+01 7 -3.4783970928297592e+00 3.4714797927419418e+00 -8.3388188085464598e-01 8 -7.6955423003026269e+00 -1.3330490711322678e+01 3.2198883597865581e+01 9 -5.6451797418385787e+00 1.3703447743044705e-01 1.2438564049293710e+00 10 8.1970312589029746e+01 1.8901344197998323e+01 -7.6804502158236602e+01 11 -9.9623834807537648e+00 -1.2063985935478257e+01 9.8149600848577947e+00 12 6.6390803648804933e+01 7.7416547844323759e+01 -1.0251227764683274e+02 13 -1.3551585037918830e+01 -3.6065386748220142e+01 3.6853405974077049e+01 14 -3.2837209388190558e+01 -3.0720562496461838e+01 1.0329597543938771e+01 15 -2.2873927088048177e+01 -1.6124397012641587e+01 4.3081420391749923e+01 16 -9.7092580240378680e+01 7.6805766058096722e+01 2.2551044477930834e+01 17 4.2101174324583191e+01 -5.7402351745460194e+01 3.0940472749496621e+01 18 2.7185549318300275e+00 2.7293151201690996e+01 -1.1031990986607916e+02 19 -3.1730292124836687e+01 -3.9630685029561079e+01 4.7371969938244661e+01 20 2.9011737193006660e+01 1.2337533827870082e+01 6.2947939927834497e+01 21 2.8232003255838382e+01 3.5093033729887964e+01 -1.0548961579957985e+02 22 -5.0045186259925117e+01 -3.4011670666288083e+01 3.7391132528990354e+01 23 2.1813183004086735e+01 -1.0813630635998841e+00 6.8098483270589497e+01 24 -2.4828750178936197e+01 9.6388338828877693e+01 -5.7326948398008653e+01 25 -1.9689710371376442e+01 -6.6594809397223244e+01 1.0930011630931592e+01 26 4.4518460550312639e+01 -2.9793529431654441e+01 4.6396936767077065e+01 27 -1.3292774366402444e+01 1.0824826079287187e+02 -3.6660087749220551e+01 28 -2.8665216034376339e+01 -6.4707180983415128e+01 1.4345369157760857e+00 29 4.1957990400778783e+01 -4.3541079809456747e+01 3.5225550833444466e+01 ... Loading
src/USER-OMP/thr_omp.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -485,7 +485,7 @@ void ThrOMP::e_tally_thr(Pair * const pair, const int i, const int j, } } } if (pair->eflag_atom) { if (pair->eflag_atom && thr->eatom_pair) { const double epairhalf = 0.5 * (evdwl + ecoul); if (newton_pair || i < nlocal) thr->eatom_pair[i] += epairhalf; if (newton_pair || j < nlocal) thr->eatom_pair[j] += epairhalf; Loading
unittest/force-styles/tests/angle-charmm.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -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 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unittest/force-styles/tests/angle-class2.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -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 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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 ...
unittest/force-styles/tests/angle-class2_p6.yaml +49 −49 Original line number Diff line number Diff line --- 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 Loading @@ -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 10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01 11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00 12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00 13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00 14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00 10 -9.2183983294618113e+00 2.5308833813269253e+01 -6.6220570658369525e+01 11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305595e+00 12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00 13 3.1055913097859387e+00 8.1431291943766304e+00 -1.2597770427903630e+00 14 1.6321556949530429e+01 -6.4737931388148002e+00 -6.0969371866598330e+00 15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01 16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00 17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01 18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00 19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00 20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00 21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01 22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00 23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00 18 4.7908727278798890e-01 1.6800089017685975e+00 -5.5268872325673071e+00 19 -2.0533806022955563e+00 -2.3525963295672470e+00 2.1320669593942201e+00 20 1.5742933295075674e+00 6.7258742779864933e-01 3.3948202731730870e+00 21 3.9487365123920992e+00 4.3175299645965515e+00 -1.1481914586060395e+01 22 -6.5477065825321601e+00 -4.1918674696340856e+00 3.4304242277121375e+00 23 2.5989700701400609e+00 -1.2566249496246562e-01 8.0514903583482571e+00 24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00 25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01 26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00 27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01 28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02 29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01 run_energy: 34.7710021802843 run_energy: 45.4458285940593 run_stress: ! |2- 8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01 1.0224054425179162e+02 -8.5151354715203126e+01 1.1081280882090672e+01 9.2245389115064398e+01 -3.1084294543117402e+01 5.2530572051471558e-01 run_forces: ! |2 1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01 2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01 3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01 4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01 5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01 6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01 7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00 8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01 9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00 10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01 11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00 12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00 13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01 14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00 15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00 16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00 17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01 18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00 19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00 20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00 21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00 22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01 23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00 24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01 25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02 26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01 27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01 28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03 29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01 1 4.6697063144899758e+01 9.5464292184313084e+00 -2.1329615486413495e+01 2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01 3 -1.0106423829890657e+01 4.2276216760085092e+01 3.9655618981253937e+01 4 -1.6122153804166530e+01 -2.0098535935851185e+01 1.2653292967815302e+01 5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01 6 5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01 7 -1.8067710814224181e+01 1.7005356519278848e+01 1.5568722867815019e+00 8 -1.0458368774535296e+01 -1.5609267760781632e+01 8.4230369919214809e+01 9 -1.4631291097137083e+01 1.7116505329041448e+01 3.5366441447941890e+00 10 -9.1083165882262076e+00 2.5081593622661249e+01 -6.6121298210985884e+01 11 -2.0530357257878578e+01 -7.0564447871249403e+00 7.4970247183653580e+00 12 -4.5873997835014801e-01 -6.7403152848189372e+00 -7.3618095936615644e+00 13 3.0256572433426814e+00 7.9773984059331964e+00 -1.1599242567025270e+00 14 1.6325706512702343e+01 -6.0365250687180749e+00 -6.0596004500231722e+00 15 1.2032945183866531e+01 -4.6546995895395877e+00 1.4984301967909428e+01 16 9.4390297519529085e+00 9.1831355042234861e+00 6.8856259318712949e+00 17 -8.2574532229437936e-01 1.0508025317442151e+00 -2.2665954686757872e-01 18 4.1662989358421232e-01 1.4355996421935044e+00 -4.6916034993533247e+00 19 -1.7454971864999060e+00 -2.0016595685522596e+00 1.8125096096904596e+00 20 1.3288672929156937e+00 5.6605992635875502e-01 2.8790938896628648e+00 21 3.7257651397379274e+00 4.0481698601097618e+00 -1.0827748711362894e+01 22 -6.1593116505043302e+00 -3.9305093611054267e+00 3.2463350269770475e+00 23 2.4335465107664027e+00 -1.1766049900433539e-01 7.5814136843858462e+00 24 -7.6007402633523591e-01 4.2086622887143186e+00 -2.2508903023980524e+00 25 -1.2107922707762828e+00 -2.8924996458903025e+00 1.9797184221876996e-01 26 1.9708662971115187e+00 -1.3161626428240165e+00 2.0529184601792827e+00 27 -1.2690270602781828e-01 2.1785298361926788e+00 -6.5914069596767511e-01 28 -7.4337188319492098e-01 -1.2769741264135199e+00 -7.1075298663885261e-02 29 8.7027458922273926e-01 -9.0155570977915866e-01 7.3021599463156039e-01 ...
unittest/force-styles/tests/angle-cosine.yaml +33 −33 Original line number Diff line number Diff line --- 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 Loading Loading @@ -50,37 +50,37 @@ init_forces: ! |2 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 run_energy: 1244.44896829426 run_energy: 1345.58352455998 run_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 9.6442128885179770e+01 -4.8453952330886217e+01 -4.7988176554293645e+01 2.1952791027456863e+02 1.5268865805166467e+02 4.9751785588281081e+01 run_forces: ! |2 1 2.4907774801316801e+01 -4.9097105331692447e+01 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