diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index 02a6174dc6..c56e3ae6f0 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 46.1 111.3 0.0 0.000 3 40.0 120.0 35.0 2.410 4 33.0 108.5 30.0 2.163 -equilibrium: 4 1.92161 1.94255 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 85.4248638845977 init_stress: ! |2- 1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01 init_forces: ! |2 - 21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00 - 22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00 - 23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01 - 19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00 - 18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00 - 20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00 - 28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01 + 1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01 + 2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00 + 3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01 4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01 + 5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01 + 6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01 + 7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01 + 8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01 + 9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01 10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01 11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00 12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00 + 13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00 14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01 - 3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01 - 6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01 - 7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01 15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01 - 8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01 - 9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01 16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00 17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00 - 5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01 - 13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00 - 2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00 - 1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01 - 27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01 - 29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01 + 18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00 + 19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00 + 20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00 + 21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00 + 22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00 + 23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01 24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00 25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01 26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01 + 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_stress: ! |2- 1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00 run_forces: ! |2 - 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 - 19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00 - 18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00 - 20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00 - 28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00 + 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 - 3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01 - 6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01 - 7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01 15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01 - 8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01 - 9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01 16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00 17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00 - 5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01 - 13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00 - 2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00 - 1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01 - 27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01 - 29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+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 ... diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index edf15fc7d9..db25af8164 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -21,73 +21,73 @@ angle_coeff: ! | 1 ba 20.0 0.0 1.5 1.5 3 ba 10.0 10.0 1.5 1.5 4 ba 0.0 20.0 1.5 1.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 45.6315872862689 init_stress: ! |2- 1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00 init_forces: ! |2 - 21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01 - 22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00 - 23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00 - 19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00 - 18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00 - 20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00 - 28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02 + 1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01 + 2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01 + 3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01 4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01 + 5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01 + 6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01 + 7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00 + 8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01 + 9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00 10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01 11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00 12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00 + 13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00 14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00 - 3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01 - 6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01 - 7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00 15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01 - 8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01 - 9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00 16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00 17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01 - 5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01 - 13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00 - 2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01 - 1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01 - 27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01 - 29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01 + 18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00 + 19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00 + 20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00 + 21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01 + 22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00 + 23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00 24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00 25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01 26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00 + 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_stress: ! |2- 8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01 run_forces: ! |2 - 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 - 19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00 - 18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00 - 20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00 - 28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03 + 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 - 3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01 - 6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01 - 7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00 15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00 - 8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01 - 9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00 16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00 17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01 - 5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01 - 13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01 - 2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01 - 1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01 - 27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01 - 29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-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 ... diff --git a/unittest/force-styles/tests/angle-cosine.yaml b/unittest/force-styles/tests/angle-cosine.yaml index c7b6a726c8..859ec02d51 100644 --- a/unittest/force-styles/tests/angle-cosine.yaml +++ b/unittest/force-styles/tests/angle-cosine.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:19:48 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 3 50.0 4 100.0 -equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 extract: ! "" natoms: 29 init_energy: 1347.86708569396 init_stress: ! |2- 9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01 init_forces: ! |2 - 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 - 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 - 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 - 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 - 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 - 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 - 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 + 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 + 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 + 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01 + 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 + 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 + 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 + 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 + 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01 11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00 12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02 + 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01 - 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 - 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 - 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01 - 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 - 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01 17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01 - 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 - 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 - 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 - 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 - 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 - 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 + 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 + 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 + 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 + 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 + 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 + 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01 25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01 26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01 + 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_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 run_forces: ! |2 - 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 - 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 - 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 - 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 - 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 + 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 - 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 - 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 - 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 - 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 - 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 - 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 - 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 - 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 - 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 - 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 - 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+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 ... diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml index dd1f147716..b263f6a1e7 100644 --- a/unittest/force-styles/tests/angle-cosine_delta.yaml +++ b/unittest/force-styles/tests/angle-cosine_delta.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:25:07 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 20.6509813301781 init_stress: ! |2- 4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00 init_forces: ! |2 - 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 - 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 - 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 - 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 - 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 - 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 - 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 + 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 + 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 + 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00 + 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 + 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 + 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 + 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 + 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01 11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00 12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00 + 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00 - 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 - 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 - 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00 - 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 - 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01 17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00 - 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 - 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 - 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 - 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 - 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 - 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 + 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 + 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 + 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 + 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 + 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 + 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00 25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01 26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00 + 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 + 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 + 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 run_energy: 18.2003409008082 run_stress: ! |2- 3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00 run_forces: ! |2 - 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 - 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 - 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 - 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 - 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 - 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 - 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 + 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 + 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 + 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00 + 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 + 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 + 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 + 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 + 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01 11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00 12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00 + 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 14 4.8390794740814744e+00 -1.8034199364431815e+00 -1.9594281272623011e+00 - 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 - 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 - 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 15 3.6061171450987146e+00 -1.8355059643785232e+00 5.1771161065009146e+00 - 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 - 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 16 -1.1433158990070389e+00 4.4426298066121817e+00 3.4562347063782628e-01 17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00 - 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 - 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 - 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 - 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 - 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 - 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 + 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 + 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 + 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 + 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 + 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 + 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 24 -8.4693551504412135e-01 3.2461804178277180e+00 -1.9128010708765943e+00 25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01 26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00 + 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 + 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 + 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 ... diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml index 2514c7bd40..10a9f9a396 100644 --- a/unittest/force-styles/tests/angle-cosine_periodic.yaml +++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:27:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 1 2 3 50.0 -1 3 4 100.0 -1 4 -equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 extract: ! "" natoms: 29 init_energy: 946.676664091363 init_stress: ! |2- 3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01 init_forces: ! |2 - 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 - 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 - 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 - 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 - 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 - 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 - 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 + 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 + 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 + 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01 + 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 + 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 + 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 + 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 + 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02 11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00 12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01 + 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00 - 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 - 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 - 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00 - 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 - 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01 17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01 - 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 - 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 - 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 - 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 - 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 - 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 + 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 + 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 + 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 + 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 + 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 + 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01 25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00 26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01 + 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 + 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 + 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 run_energy: 898.669772734792 run_stress: ! |2- 3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01 run_forces: ! |2 - 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 - 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 - 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 - 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 - 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 - 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 - 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 + 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 + 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 + 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 4 9.0015692545421935e+00 -1.3036349971874692e+01 -1.6198469551346488e+01 + 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 + 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 + 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 + 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 + 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 10 3.4102167065415358e+01 -2.5372584075860367e+01 -8.6937528514518704e+01 11 1.3180034953126475e+01 -2.0130739707376577e+00 -2.0931711282513064e+00 12 1.1921313929780105e+01 4.2874350368202158e+01 -4.0831713335532804e+01 + 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 14 -2.1333630780408757e+01 -1.4261977352199963e+01 8.1679784493533401e+00 - 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 - 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 - 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 15 -6.0420139779404423e+00 -4.1261509168202810e+00 9.4625675442032566e+00 - 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 - 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 16 -7.1328582006203121e+01 4.5444139936099887e+01 2.6124499942127727e+01 17 2.2201217840254124e+01 -3.0746175596437993e+01 1.5613219360553449e+01 - 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 - 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 - 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 - 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 - 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 - 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 + 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 + 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 + 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 + 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 + 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 + 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 24 -2.2826773805811595e+01 8.7495257154504770e+01 -5.1508923828146763e+01 25 -1.3511636321489878e+01 -5.8443758368563152e+01 1.1695835075137913e+01 26 3.6338410127301472e+01 -2.9051498785941611e+01 3.9813088753008849e+01 + 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 + 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 + 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 ... diff --git a/unittest/force-styles/tests/angle-cosine_shift.yaml b/unittest/force-styles/tests/angle-cosine_shift.yaml index a3ecc18fe0..e4e9ed561e 100644 --- a/unittest/force-styles/tests/angle-cosine_shift.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:46:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -2039.67450933491 init_stress: ! |2- 2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01 init_forces: ! |2 - 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 - 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 - 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 - 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 - 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 - 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 - 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 + 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 + 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 + 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00 + 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 + 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 + 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 + 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 + 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00 + 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00 - 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 - 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 - 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00 - 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 - 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00 17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01 - 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 - 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 - 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 - 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 - 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 - 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 + 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 + 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 + 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 + 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 + 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 + 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01 25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01 26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01 + 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 + 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 + 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 run_energy: -2040.63077069513 run_stress: ! |2- 1.8310686397471056e+01 -1.9766050020348946e+01 1.4553636228778937e+00 1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00 run_forces: ! |2 - 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 - 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 - 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 - 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 - 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 - 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 - 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 + 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 + 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 + 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 4 -3.9015657807277431e+00 -4.8782217835571409e+00 3.6450806171598318e+00 + 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 + 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 + 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 + 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 + 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 10 2.7237959288219704e+00 9.4351193254981247e+00 -1.5401072655475792e+01 11 -5.0281257663191061e+00 -1.3812326635240693e+00 2.1321393186162365e+00 12 -2.7245837281429690e+00 -3.3039899765537704e+00 -1.3085753923982779e+00 + 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 14 3.6626291552730308e+00 -9.7868575982728090e-01 -1.4628034210996188e+00 - 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 - 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 - 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 15 2.8605689471453637e+00 -1.0561324924605233e+00 3.1001474922357222e+00 - 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 - 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 16 4.0333190739736274e-01 2.4345817168477715e+00 1.3246631770460870e+00 17 2.8501694305163572e-01 -3.9189246445899734e-01 2.1115712055354072e-01 - 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 - 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 - 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 - 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 - 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 - 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 + 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 + 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 + 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 + 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 + 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 + 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 24 5.1107232226090191e-02 -1.9588609671194465e-01 1.1543215939027748e-01 25 3.7274030298908162e-02 1.3503495529000262e-01 -2.2273303479189550e-02 26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02 + 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 + 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 + 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 ... diff --git a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml index b92f4c3e36..29bfef6fcb 100644 --- a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:50:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 -1.2 3 50.0 120.0 1.5 4 100.0 108.5 -0.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -2037.74792247299 init_stress: ! |2- 3.1544969690090625e+01 -4.0852408597894950e+01 9.3074389078043254e+00 2.4930817297140411e+01 -4.2843599056057773e+00 5.4955553986615975e+00 init_forces: ! |2 - 21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00 - 22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00 - 23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00 - 19 -1.1170446025095919e+00 -1.3916108321253990e+00 1.6569298365378380e+00 - 18 9.1229999560448416e-02 9.5335069834736241e-01 -3.8690056583277017e+00 - 20 1.0258146029491435e+00 4.3826013377803663e-01 2.2120758217898637e+00 - 28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02 + 1 9.2003700562373716e+00 1.5095492617327757e+00 -6.2578417908564372e+00 + 2 -2.1433049527430603e-01 -1.7353818188019821e+00 -1.3954592537711572e+00 + 3 -1.0486266241791922e+00 1.0108129262944157e+01 1.0088399971505135e+01 4 -3.1800338841553302e+00 -4.5602949211977144e+00 2.6801036614518061e+00 + 5 -8.5191071575553963e+00 -9.3840646544576476e+00 -4.4926161844627206e+00 + 6 1.6912529493494681e+01 -1.1784646861558931e+01 -1.7214977940215846e+01 + 7 -7.7136163155089124e+00 6.8806449144883164e+00 -1.6805947844641937e+00 + 8 -1.0602362442191573e+01 -6.3282585726230840e+00 4.0151093391769962e+01 + 9 -2.0088863367372776e+00 2.0887698551825800e+00 -5.4424427046134705e-02 10 -3.6958071697396599e+00 2.3379787949806591e+01 -2.4822830886623233e+01 11 -2.6623336155330661e+00 -8.5950488875915221e-01 1.1788700598834259e+00 12 6.2197236647199361e+00 -1.0778992339891005e+01 -2.5041023763539245e+00 + 13 6.0290543137202979e-01 1.5282615179238190e+00 -8.8269977063766158e-02 14 2.3656122867907472e+00 -2.3044858401582058e+00 -1.0930167852698025e+00 - 3 -1.0486266241791922e+00 1.0108129262944157e+01 1.0088399971505135e+01 - 6 1.6912529493494681e+01 -1.1784646861558931e+01 -1.7214977940215846e+01 - 7 -7.7136163155089124e+00 6.8806449144883164e+00 -1.6805947844641937e+00 15 2.6610082656284595e+00 -1.1157767518664097e+00 3.3253287862974701e+00 - 8 -1.0602362442191573e+01 -6.3282585726230840e+00 4.0151093391769962e+01 - 9 -2.0088863367372776e+00 2.0887698551825800e+00 -5.4424427046134705e-02 16 1.4003984766806197e+00 3.7410795439586408e+00 1.9726853912050959e+00 17 2.8255636595087325e-01 -3.8481565672274742e-01 2.0765314401432819e-01 - 5 -8.5191071575553963e+00 -9.3840646544576476e+00 -4.4926161844627206e+00 - 13 6.0290543137202979e-01 1.5282615179238190e+00 -8.8269977063766158e-02 - 2 -2.1433049527430603e-01 -1.7353818188019821e+00 -1.3954592537711572e+00 - 1 9.2003700562373716e+00 1.5095492617327757e+00 -6.2578417908564372e+00 - 27 -1.6606843149042227e-01 1.3632917281328529e+00 -4.6438241208243458e-01 - 29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01 + 18 9.1229999560448416e-02 9.5335069834736241e-01 -3.8690056583277017e+00 + 19 -1.1170446025095919e+00 -1.3916108321253990e+00 1.6569298365378380e+00 + 20 1.0258146029491435e+00 4.3826013377803663e-01 2.2120758217898637e+00 + 21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00 + 22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00 + 23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00 24 -7.5454160806581860e-01 2.9329479448489693e+00 -1.7461647063547496e+00 25 -6.0525043361336917e-01 -2.0278180381667128e+00 3.3163713398628702e-01 26 1.3597920416791878e+00 -9.0512990668225646e-01 1.4145275723684625e+00 + 27 -1.6606843149042227e-01 1.3632917281328529e+00 -4.6438241208243458e-01 + 28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02 + 29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01 run_energy: -2039.29043001045 run_stress: ! |2- 2.3409626405776471e+01 -3.7232961535901836e+01 1.3823335130125358e+01 1.8449759086855384e+01 -7.3488270840678744e+00 -3.1148137591843422e-01 run_forces: ! |2 - 21 5.6527731605870568e-01 6.5695715580814407e-01 -2.0878504727534364e+00 - 22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01 - 23 4.0123756282917239e-01 -2.1074607809062784e-02 1.3327211792000186e+00 - 19 4.9234026352605298e-01 6.2673211901571413e-01 -7.6845022559179077e-01 - 18 -5.8573639011598344e-02 -4.4740423239723659e-01 1.7506070590277174e+00 - 20 -4.3376662451445464e-01 -1.7932788661847754e-01 -9.8215683343592652e-01 - 28 -5.1515819720395997e-02 -1.2033663622868830e-01 1.0114575892329128e-03 + 1 8.0428589704256108e+00 2.2708090982524816e+00 -4.7987857743863840e+00 + 2 -2.8603425623693968e-01 -2.4602004037743570e+00 -2.0620770260203209e+00 + 3 1.7264280207254812e-01 8.8002523612074697e+00 8.8952318893093274e+00 4 -3.1428320828032486e+00 -3.7236716004313912e+00 2.9955191594227242e+00 + 5 -8.4752028636791952e+00 -8.8166731897394168e+00 -4.5091079802875376e+00 + 6 1.6388366654752929e+01 -1.0978015918176180e+01 -1.6030724473567979e+01 + 7 -7.3333474089097619e+00 6.6154771575212230e+00 -1.5952702530603819e+00 + 8 -9.9495879633910107e+00 -6.5290136128246870e+00 3.6981006076061064e+01 + 9 -2.0514890000671424e+00 2.1522863253947992e+00 -4.1951085355430406e-02 10 -3.1672632320790863e+00 2.1956737246074329e+01 -2.2328088175633034e+01 11 -2.7428428824428139e+00 -6.6009787447421009e-01 1.0980321832849507e+00 12 5.2988043176816912e+00 -1.0568197888840341e+01 -1.6803391266640739e+00 + 13 4.3886792509740574e-01 1.1790091832467446e+00 3.5944901449824207e-02 14 2.4022290750639765e+00 -1.4256031492874959e+00 -1.0211981635931946e+00 - 3 1.7264280207254812e-01 8.8002523612074697e+00 8.8952318893093274e+00 - 6 1.6388366654752929e+01 -1.0978015918176180e+01 -1.6030724473567979e+01 - 7 -7.3333474089097619e+00 6.6154771575212230e+00 -1.5952702530603819e+00 15 2.5147668010632724e+00 -7.8541395353916721e-01 2.3784950715486572e+00 - 8 -9.9495879633910107e+00 -6.5290136128246870e+00 3.6981006076061064e+01 - 9 -2.0514890000671424e+00 2.1522863253947992e+00 -4.1951085355430406e-02 16 1.6612865071624283e+00 3.2868872409643104e+00 1.5137982245427686e+00 17 2.2877663628933234e-01 -3.1457102157412076e-01 1.6951455294901424e-01 - 5 -8.4752028636791952e+00 -8.8166731897394168e+00 -4.5091079802875376e+00 - 13 4.3886792509740574e-01 1.1790091832467446e+00 3.5944901449824207e-02 - 2 -2.8603425623693968e-01 -2.4602004037743570e+00 -2.0620770260203209e+00 - 1 8.0428589704256108e+00 2.2708090982524816e+00 -4.7987857743863840e+00 - 27 -2.6492937596073685e-02 2.0127647383353192e-01 -6.4569466567704320e-02 - 29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02 + 18 -5.8573639011598344e-02 -4.4740423239723659e-01 1.7506070590277174e+00 + 19 4.9234026352605298e-01 6.2673211901571413e-01 -7.6845022559179077e-01 + 20 -4.3376662451445464e-01 -1.7932788661847754e-01 -9.8215683343592652e-01 + 21 5.6527731605870568e-01 6.5695715580814407e-01 -2.0878504727534364e+00 + 22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01 + 23 4.0123756282917239e-01 -2.1074607809062784e-02 1.3327211792000186e+00 24 1.7303510902300490e-01 -6.6321622461872431e-01 3.9081488381876378e-01 25 1.2580741418179542e-01 4.5695676956326187e-01 -7.5629713760882747e-02 26 -2.9884252320480031e-01 2.0625945505546239e-01 -3.1518517005788105e-01 + 27 -2.6492937596073685e-02 2.0127647383353192e-01 -6.4569466567704320e-02 + 28 -5.1515819720395997e-02 -1.2033663622868830e-01 1.0114575892329128e-03 + 29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02 ... diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml index 3b88d0f7df..7a60bb65d1 100644 --- a/unittest/force-styles/tests/angle-cosine_squared.yaml +++ b/unittest/force-styles/tests/angle-cosine_squared.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 18:51:42 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 36.0116244857696 init_stress: ! |2- 8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00 init_forces: ! |2 - 21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01 - 22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00 - 23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00 - 19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00 - 18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00 - 20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00 - 28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02 + 1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01 + 2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00 + 3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01 4 -1.3446595520418755e+01 -2.2181069771530421e+01 1.0187597408474065e+01 + 5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01 + 6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01 + 7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00 + 8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01 + 9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01 10 1.2247520733235257e+01 4.1033325862807835e+01 -5.0764387285481298e+01 11 -1.9071008591398073e+01 -6.9550786949759864e+00 8.9310415097292459e+00 12 -9.1828648227777592e+00 -9.9772460049552834e+00 -8.2675858964899156e+00 + 13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01 14 1.4059070105311534e+01 -8.7509516574437978e+00 -6.1079079436202699e+00 - 3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01 - 6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01 - 7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00 15 1.1315677074901217e+01 -5.6933727403424861e+00 1.6802631741136203e+01 - 8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01 - 9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01 16 7.2828609161904678e-01 8.8805455458996914e+00 4.5572456695616639e+00 17 1.3295389605285770e+00 -1.8107091889879334e+00 9.7708980760073227e-01 - 5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01 - 13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01 - 2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00 - 1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01 - 27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01 - 29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01 + 18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00 + 19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00 + 20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00 + 21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01 + 22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00 + 23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00 24 -1.1665841097451561e+00 4.5345815666033644e+00 -2.6997159303819025e+00 25 -9.3576753186569328e-01 -3.1351754170904935e+00 5.1273860390755299e-01 26 2.1023516416108494e+00 -1.3994061495128705e+00 2.1869773264743495e+00 + 27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01 + 28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02 + 29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01 run_energy: 26.1675352329513 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 0.5 0.0 0.5 3 50.0 0.0 0.0 1.0 4 100.0 0.3 0.3 0.3 -equilibrium: 4 3.14159 1.5708 1.5708 1.82348 +equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754 extract: ! "" natoms: 29 init_energy: 400.840366320102 init_stress: ! |- -3.4848246942069039e+01 -6.9916377270952140e+01 1.0476462421302121e+02 7.3441393659189799e+01 -2.0375978361282911e+01 1.2021327066292979e+01 init_forces: ! |2 - 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00 + 2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00 + 3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01 4 -1.6921541771906217e+00 -2.4901821115257277e+01 -7.4540139105225425e+00 + 5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01 + 6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01 + 7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00 + 8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02 + 9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00 10 4.0001112156500945e+01 1.8798053457344796e+01 -1.2942087158695225e+02 11 -1.1888648487599809e+01 1.7288532453781471e+00 1.8714004234488471e+00 12 1.6729634957438769e+01 3.2339834517204551e+01 -4.1696945282545997e+01 + 13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00 14 -4.1966632983924246e+00 -1.5509796157457034e+01 4.0127118154645053e-01 - 3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01 - 6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01 - 7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00 15 -9.7551205677779169e+00 -8.2828025854886071e+00 2.2530088665286261e+01 - 8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02 - 9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00 16 -2.8371538989405547e+01 8.8711740623304447e+00 3.3533084563658242e+01 17 -2.6043091952242348e+00 3.5468284350866406e+00 -1.9139295996883061e+00 - 5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01 - 13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00 - 2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00 - 1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00 - 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_energy: 380.087499627958 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 1.0 2.0 3 50.0 1.0 3.0 4 100.0 -0.5 1.5 -equilibrium: 4 3.14159 1.5708 1.0472 2.0944 +equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953 extract: ! "" natoms: 29 init_energy: 2474.07480135906 init_stress: ! |- -7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01 init_forces: ! |2 - 21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02 - 22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01 - 23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01 - 19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01 - 18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02 - 20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01 - 28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00 + 1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01 + 2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01 + 3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01 4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01 + 5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00 + 6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02 + 7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01 + 8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02 + 9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00 10 1.6929923828056062e+00 -1.3428916347629794e+01 1.6720133889947888e+02 11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00 12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01 + 13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01 14 2.6579747202236433e+01 1.9898087991882882e+01 -8.6879875097052892e+00 - 3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01 - 6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02 - 7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01 15 -1.8828857716055332e+00 3.8599279066075134e+00 -1.0968906777993730e+01 - 8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02 - 9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00 16 8.1756766325265687e+01 -6.4206874468906435e+01 -2.3643292471619979e+01 17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01 - 5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00 - 13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01 - 2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01 - 1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01 - 27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01 - 29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01 + 18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02 + 19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01 + 20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01 + 21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02 + 22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01 + 23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01 24 2.4740144070016164e+01 -9.6166406106383718e+01 5.7253789510605237e+01 25 1.9845138778255858e+01 6.6488726235552832e+01 -1.0873821120110181e+01 26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01 + 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: 2264.52119449875 run_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 init_forces: ! |2 - 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 - 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 - 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 - 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 - 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 - 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 - 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 + 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 + 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 + 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 + 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 + 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 + 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 - 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 - 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 - 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 - 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 - 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 - 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 - 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 - 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 - 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 - 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 - 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 run_energy: 29.2286477697792 run_stress: ! 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| atom full @@ -15,73 +15,73 @@ angle_coeff: ! | 2 cosine/shift 45.0 111.0 3 cosine/shift 50.0 120.0 4 harmonic 100.0 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: -669.446517131318 init_stress: ! |2- 1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00 init_forces: ! |2 - 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 - 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 - 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 - 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 - 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 - 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 - 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01 4 -1.7139238879078722e+01 -2.2545410094742259e+01 1.5248026546532433e+01 + 5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01 + 6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00 + 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 + 8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01 + 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 10 -3.0032116527868182e+00 4.1994567576444879e+01 -2.5298415596686368e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -6.1790965307809529e+00 -1.1264206622804947e+01 -1.1188782345140234e+01 + 13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01 14 8.3991712605582194e+00 -1.5193439937013558e+01 -4.4309323454131615e+00 - 3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01 - 6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00 - 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 1.5624743100389253e+01 -5.1855624450998707e+00 1.5692344788719437e+01 - 8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01 - 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 - 5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01 - 13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01 - 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 - 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 - 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 - 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 run_energy: -678.497727741936 run_stress: ! |2- 8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01 4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01 run_forces: ! |2 - 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 - 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 - 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 - 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 - 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 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 - 3 -9.1117561375465321e+00 3.4778556240356963e+01 3.6079449053774489e+01 - 6 2.6632193553538304e+01 1.0886442763901238e+01 -5.4988176854674879e+00 - 7 -3.9769255664464103e+00 3.6279578054976165e+00 -8.8523980649771361e-01 15 9.0252416662284212e+00 -2.6639855071364096e+00 7.6079501074977962e+00 - 8 -1.4478102089609642e+01 -2.1136011291890696e+01 2.8008021072612827e+01 - 9 -3.7330506232075189e+00 3.8961732678258452e+00 -9.4673356033210698e-02 16 3.1183900445676671e+00 6.2909643334076675e+00 8.1445871688812077e-01 17 1.2320297248475742e+00 -1.6993429055539448e+00 9.1226757173582018e-01 - 5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01 - 13 1.6866763385590779e+00 4.6546602357244318e+00 -6.0071491695716817e-01 - 2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01 - 1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01 - 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 - 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 + 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 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 + 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 + 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 ... diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml index 1245f7a71b..42f286a11c 100644 --- a/unittest/force-styles/tests/angle-quartic.yaml +++ b/unittest/force-styles/tests/angle-quartic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:09:28 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 111.0 45.0 -5.0 2.0 3 120.0 50.0 -9.5 -1.5 4 108.5 100.0 5.0 -2.0 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.0458477552901 init_stress: ! |2- 8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00 init_forces: ! |2 - 21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01 - 22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00 - 23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00 - 19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00 - 18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00 - 20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00 - 28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02 + 1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01 + 2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00 + 3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01 4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01 + 5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01 + 6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01 + 7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00 + 8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01 + 9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01 10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01 11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00 12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00 + 13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01 14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00 - 3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01 - 6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01 - 7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00 15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01 - 8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01 - 9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01 16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00 17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00 - 5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01 - 13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01 - 2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00 - 1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01 - 27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01 - 29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01 + 18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00 + 19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00 + 20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00 + 21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01 + 22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00 + 23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00 24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00 25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01 26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00 + 27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01 + 28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02 + 29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01 run_energy: 29.1502240990426 run_stress: ! |2- 6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01 run_forces: ! |2 - 21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00 - 22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01 - 23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00 - 19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00 - 18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00 - 20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00 - 28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04 + 1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01 + 2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01 + 3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01 4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01 + 5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01 + 6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01 + 7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00 + 8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01 + 9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01 10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01 11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00 12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00 + 13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00 14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00 - 3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01 - 6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01 - 7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00 15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00 - 8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01 - 9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01 16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00 17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01 - 5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01 - 13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00 - 2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01 - 1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01 - 27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02 - 29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02 + 18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00 + 19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00 + 20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00 + 21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00 + 22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01 + 23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00 24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01 25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01 26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01 + 27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02 + 28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04 + 29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02 ... diff --git a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml index 76cab56212..90001248d3 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: 2 Jun 2020 -date_generated: Sun Jun 14 14:43:01 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 ${input_dir}/angle_table.txt harmonic_2 3 ${input_dir}/angle_table.txt harmonic_3 4 ${input_dir}/angle_table.txt harmonic_4 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.5339263499027 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 - 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 - 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 - 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 - 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 - 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 - 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 - 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 + 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 + 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 + 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 + 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 + 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 + 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 + 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 - 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 - 6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01 - 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01 - 8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01 - 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 - 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 - 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 - 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 - 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 - 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 - 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 + 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 + 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 + 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 + 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_stress: ! |2- 6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01 run_forces: ! |2 - 21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00 - 22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01 - 23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00 - 19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00 - 18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00 - 20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00 - 28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04 + 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 3.9133327910920087e+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 -6.1732167988806488e+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 -4.9691358934493358e+01 11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00 12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00 + 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00 - 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01 - 6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01 - 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00 - 8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01 - 9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01 16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 - 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 - 13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00 - 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 - 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 - 27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02 - 29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02 + 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 ... diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml index 54a5f6cf56..4594294e24 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: 2 Jun 2020 -date_generated: Sun Jun 14 14:43:02 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 ${input_dir}/angle_table.txt harmonic_2 3 ${input_dir}/angle_table.txt harmonic_3 4 ${input_dir}/angle_table.txt harmonic_4 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 init_energy: 41.530817896491 init_stress: ! |2- 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00 init_forces: ! |2 - 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 - 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 - 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 - 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 - 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 - 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 - 28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02 + 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 + 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 + 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 + 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 + 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 + 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 + 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00 + 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 - 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 - 6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01 - 7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00 15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01 - 8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01 - 9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01 16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 - 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 - 13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01 - 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 - 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 - 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01 - 29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01 + 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 + 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 + 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00 25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01 26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00 + 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_stress: ! 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| atom full @@ -14,73 +14,73 @@ angle_coeff: ! | 2 111 3 120 4 108.5 -equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 extract: ! 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| pair adp pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 051b37f9a6..3297ae8ba6 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:19:54 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 +epsilon: 5e-12 prerequisites: ! | pair atm pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml index 1155cb6282..6977253a24 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: 5 May 2020 -date_generated: Fri May 29 23:03:56 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 5e-13 prerequisites: ! | pair beck diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index d88c2c16f1..3ddaf0be85 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: 15 Jun 2020 -date_generated: Thu Jun 25 12:25:55 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 6e-12 prerequisites: ! | pair eam @@ -17,75 +17,75 @@ natoms: 32 init_vdwl: -368.582927487109 init_coul: 0 init_stress: ! |- - 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"" @@ -10,6 +10,7 @@ input_file: in.metal pair_style: eam/alloy pair_coeff: ! | * * CuNi.eam.alloy Cu Ni +extract: ! "" natoms: 32 init_vdwl: -118.717513292074 init_coul: 0 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 e61665aaa1..c14e6f7e7f 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: 15 Jun 2020 -date_generated: Thu Jun 25 11:40:47 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/alloy @@ -13,78 +13,78 @@ pair_coeff: ! | * * CuNi.eam.alloy Cu Ni extract: ! 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"" @@ -10,6 +10,7 @@ input_file: in.metal pair_style: eam/fs pair_coeff: ! | * * AlFe_mm.eam.fs Al Fe +extract: ! "" natoms: 32 init_vdwl: -108.262111462389 init_coul: 0 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 daf966bac7..35c9842ffd 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: 15 Jun 2020 -date_generated: Thu Jun 25 11:40:47 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:21 202 epsilon: 7.5e-12 prerequisites: ! | pair eam/fs @@ -16,75 +16,75 @@ natoms: 32 init_vdwl: -2496.58372622189 init_coul: 0 init_stress: ! |2- - 2.3033019789741047e+03 2.1157417403923514e+03 2.0201355767290902e+03 1.3625967475024967e+02 -4.9118825128592029e+01 8.0062189596557349e+00 + 2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00 init_forces: ! |2 - 1 3.2793593861926894e+01 6.4571740367787598e+01 -2.1289279778598913e+00 - 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25 1.5037085122623180e+03 6.9844106766958621e+03 3.2093828527254896e+03 - 26 1.3948771623559989e+04 -1.2357848450183317e+04 -1.9266918517779788e+04 - 27 -2.3736463612225989e+03 1.7097162179598547e+03 9.9541308990791049e+02 - 28 8.2302550220349713e+03 -1.5285255401371217e+03 1.6767520845541083e+04 - 29 1.2644427071475491e+03 3.0966783186225307e+03 1.2562218506756633e+03 - 30 -6.1186918063631140e+02 3.2678985634373731e+02 3.1389427530946418e+03 - 31 3.6223572246865723e+02 -3.9937104153443983e+02 7.4861364047401173e+02 - 32 5.2799586554934969e+01 4.7896785990086791e+01 2.3701962771752182e+01 + 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 ... diff --git a/unittest/force-styles/tests/atomic-pair-eim.yaml b/unittest/force-styles/tests/atomic-pair-eim.yaml index 56d18874f2..2518ea0a86 100644 --- a/unittest/force-styles/tests/atomic-pair-eim.yaml +++ b/unittest/force-styles/tests/atomic-pair-eim.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 21:02:07 202 -epsilon: 1.0e-11 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 1e-11 prerequisites: ! | pair eim pre_commands: ! "" @@ -18,16 +18,31 @@ init_coul: 0 init_stress: ! |2- 3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01 init_forces: ! |2 + 1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00 + 2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01 + 3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00 + 4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00 + 5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00 + 6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00 + 7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00 8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00 + 9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00 10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01 11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00 + 12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00 13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01 + 14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01 15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01 16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00 + 17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00 18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01 19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00 + 20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00 + 21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00 22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01 + 23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00 24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00 + 25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00 26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00 27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00 28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00 @@ -35,36 +50,36 @@ 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 - 4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00 - 9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00 - 12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00 - 20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00 - 25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00 - 3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00 - 7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00 - 21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00 - 23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00 - 17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00 - 2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01 - 6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00 - 14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01 - 5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00 - 1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00 run_vdwl: 122.202735196696 run_coul: 0 run_stress: ! |2- 3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+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 @@ -72,19 +87,4 @@ run_forces: ! |2 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 - 4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00 - 9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00 - 12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00 - 20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00 - 25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00 - 3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00 - 7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00 - 21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00 - 23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00 - 17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00 - 2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01 - 6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00 - 14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01 - 5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00 - 1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index 8378d55517..43e2495cf3 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Mon May 18 14:22:49 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-12 prerequisites: ! | pair eam/fs pre_commands: ! "" 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 29794bc9ed..8abcdc5cc1 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Mon May 18 14:23:15 202 -epsilon: 5.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-12 prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml index 03e6a7c8b0..4d3c0bc544 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 17:07:02 202 +date_generated: Sun Jul 12 19:03:08 202 epsilon: 5e-13 prerequisites: ! | pair kim @@ -11,83 +11,83 @@ pre_commands: ! | post_commands: ! | velocity all scale 100.0 input_file: in.metal -pair_style: kim LennardJones_Ar +pair_style: kim ex_model_Ar_P_LJ pair_coeff: ! | * * Ar Ar extract: ! "" natoms: 32 -init_vdwl: 9528.03781611796 +init_vdwl: 9544.77366960673 init_coul: 0 init_stress: ! |2- - 4.2681474951103090e+04 4.1812800018462563e+04 3.9208217026718994e+04 2.5418499619653603e+03 -1.1544917751473290e+02 -1.1259648982312006e+03 + 4.2681474951103082e+04 4.1812800018462563e+04 3.9208217026719001e+04 2.5418499619653585e+03 -1.1544917751472767e+02 -1.1259648982312044e+03 init_forces: ! |2 - 1 3.8477182728715426e-01 5.5033627709562847e+02 1.3757773217357678e+02 - 2 -1.4260003867700922e+02 -5.7915652237933466e+02 3.5917154945930139e+02 - 3 -3.6202680960964801e+02 1.6691354770667965e+03 -4.4106992572585426e+02 - 4 1.4022082916544767e+02 -8.2480922394099935e+01 -3.5994323347253754e+02 - 5 6.4626015888652785e+02 1.2892505014253993e+03 1.9788559724131798e+02 - 6 3.3508194859885168e+02 1.8043402940560716e+02 -8.9565052985544540e+01 - 7 -5.8109091709591462e+02 7.7111791246321866e+02 -9.6947026564228267e+01 - 8 -5.5804483864727388e+02 -4.5631513549786166e+02 4.3037831826946342e+02 - 9 1.4088620580576526e+02 -3.9802962247519810e+02 -2.2625871587443461e+02 - 10 -3.8512756480431443e+02 -1.4164312739407196e+03 -9.4744808353760493e+02 - 11 -2.9088505088331556e+02 -3.6920957225056821e+02 3.3277781801686058e+02 - 12 3.3832844950695858e+02 -7.6889434933119946e+02 -4.8111513149868941e+01 - 13 -1.6932063231968829e+02 1.6943264107228632e+02 -3.6697135112878465e+02 - 14 4.6899110291986017e+02 -1.4554145736387042e+02 6.1215540556395160e+02 - 15 -2.4236270425276305e+02 2.4325275755740307e+02 -2.0624928206210839e+02 - 16 8.9413892644044336e+02 -7.5000156342548735e+02 3.1166788829036199e+02 - 17 3.7941156183711922e+02 1.0852893564649160e+03 -7.3395653864077786e+01 - 18 -1.3705615181743483e+03 -4.0919510297263855e+02 -6.1451354989631795e+02 - 19 -1.4558850310561036e+03 -8.3359318129036456e+02 2.9587350146047999e+02 - 20 1.7522825119880230e+02 1.4576365850454781e+02 -2.7885529748506434e+02 - 21 1.4183059210086578e+03 4.9872119838800324e+02 3.1829297474750547e+01 - 22 4.0903287222015699e+01 -5.9301693069673274e+02 -1.1490870247335231e+02 - 23 5.2199782475158986e+02 1.1603374432486421e+03 -6.6705844700018827e+02 - 24 1.2501859210183773e+03 8.9819327307267952e+02 7.3921389389236094e+02 - 25 5.4052323530822662e+02 -6.1259691032241301e+00 -3.8029510931201446e+02 - 26 -5.3254950892256295e+02 -1.4042444517351362e+03 1.1606884142403708e+03 - 27 4.2237055885890646e+02 -1.0399968681780449e+02 -2.3114465369390118e+01 - 28 2.8523045603098865e+01 5.0568023564496150e+02 6.2771096493568189e+02 - 29 5.5191390894188112e+02 9.7352626190907824e+02 -2.3122415095847888e+01 - 30 -3.0327485980861775e+02 -2.4995256045088999e+02 -7.3294648144296809e+02 - 31 -1.4519981131932147e+02 -9.6219346984929666e+02 6.2610179331203494e+02 - 32 -1.7547266233289340e+03 -6.1208925134474316e+02 -1.7225786789032523e+02 -run_vdwl: 8126.15277631246 + 1 3.8477182728760900e-01 5.5033627709562882e+02 1.3757773217357607e+02 + 2 -1.4260003867700962e+02 -5.7915652237933512e+02 3.5917154945930150e+02 + 3 -3.6202680960964864e+02 1.6691354770667963e+03 -4.4106992572585341e+02 + 4 1.4022082916544704e+02 -8.2480922394100233e+01 -3.5994323347253760e+02 + 5 6.4626015888652807e+02 1.2892505014253993e+03 1.9788559724131977e+02 + 6 3.3508194859885270e+02 1.8043402940560696e+02 -8.9565052985545947e+01 + 7 -5.8109091709591451e+02 7.7111791246321911e+02 -9.6947026564228068e+01 + 8 -5.5804483864727445e+02 -4.5631513549786138e+02 4.3037831826946314e+02 + 9 1.4088620580576497e+02 -3.9802962247519855e+02 -2.2625871587443422e+02 + 10 -3.8512756480431403e+02 -1.4164312739407205e+03 -9.4744808353760584e+02 + 11 -2.9088505088331590e+02 -3.6920957225056787e+02 3.3277781801686126e+02 + 12 3.3832844950696096e+02 -7.6889434933120060e+02 -4.8111513149869353e+01 + 13 -1.6932063231968840e+02 1.6943264107228578e+02 -3.6697135112878425e+02 + 14 4.6899110291986136e+02 -1.4554145736386951e+02 6.1215540556395183e+02 + 15 -2.4236270425276197e+02 2.4325275755740299e+02 -2.0624928206210888e+02 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5.5191390894188123e+02 9.7352626190907984e+02 -2.3122415095847735e+01 + 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_coul: 0 run_stress: ! |2- - 3.6512836406529583e+04 3.5682959231644760e+04 3.4412688212733090e+04 5.6189168789619953e+02 -4.2481744530021751e+02 -2.7757612048066875e+02 + 3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02 run_forces: ! |2 - 1 3.8311178201527433e+01 3.7585505820468711e+02 1.9757405602027163e+02 - 2 -1.1844938311612083e+02 -4.8043072698138303e+02 2.6367640059751045e+02 - 3 1.6394272961661386e+01 5.1459709359786723e+02 -2.2410940390911816e+02 - 4 -1.2123576871167254e+01 5.7230471179061333e+01 -3.6755163706867472e+02 - 5 1.9019221167642229e+02 5.9188097374321853e+02 2.5937000791455756e+02 - 6 2.7749005927676421e+02 2.7070305503307355e+02 5.4435429295621354e+01 - 7 -2.3248100140275361e+02 4.8692460296490543e+02 -9.0300509228150062e+01 - 8 -4.6217800508481895e+02 -2.4728904225365918e+02 2.4932907579824615e+02 - 9 1.3410284012343652e+02 -4.5292826338971065e+02 -2.2837675291250525e+02 - 10 1.4530863161708152e+02 -6.1548549380597433e+02 -4.4351502319677968e+02 - 11 -1.9905554659594341e+02 -3.4355930770064396e+02 2.6024953200842964e+02 - 12 2.1297433997392810e+02 -3.1511715502482338e+02 -3.7424526203309866e-01 - 13 -1.9858682569721475e+02 6.2921524082363902e+01 -1.8923705324648475e+02 - 14 3.4936578580200410e+02 1.4705518493498607e+02 1.4681698599118531e+02 - 15 -2.0809244623647587e+02 8.8205393968163733e+01 -1.7752026872007133e+02 - 16 2.4667648947202176e+02 -4.3646506456558302e+02 1.9509665141012755e+02 - 17 2.2933295377749585e+02 6.4104261620752402e+02 -1.5109148422049097e+02 - 18 -5.3873169918198380e+02 -2.1414201422664880e+02 -2.2591007177963209e+02 - 19 -5.6749230460543106e+02 -2.3262620380132711e+02 1.4653470321239357e+02 - 20 1.8566973366457049e+02 1.9886588256575189e+02 -2.5638815554492601e+02 - 21 6.4315092325143985e+02 1.1769325522370505e+02 1.5604863509820984e+02 - 22 1.0456347574328200e+02 -3.8942876050459893e+02 -1.8071881199705547e+02 - 23 6.6909907479213288e+01 3.7541449768966976e+02 -4.8604534485920988e+02 - 24 3.2350923515306033e+02 4.3061844958850537e+02 3.4567879113227701e+02 - 25 2.9838327588700969e+02 1.1949893200293482e+02 -2.0664284065675889e+02 - 26 -1.1939442342364117e+02 -4.2106384870953588e+02 4.7864310208661652e+02 - 27 2.3139600604144573e+02 -1.9507445898605113e+02 -5.7759462960586525e+01 - 28 -1.5102708891629578e+02 3.2948188463592425e+02 4.0741095434709445e+02 - 29 1.7422582608172300e+02 4.1663882828588157e+02 8.1276076778261952e-01 - 30 -1.5395003064183589e+02 -1.7108751552799148e+02 -2.7454144789634580e+02 - 31 -1.2523565393832897e+02 -5.7496227934490014e+02 3.8415001989069521e+02 - 32 -7.8115916047207668e+02 -1.3496756908539183e+02 1.4255407887804848e+01 + 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 -6.1548549380597399e+02 -4.4351502319678036e+02 + 11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02 + 12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01 + 13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02 + 14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02 + 15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02 + 16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02 + 17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02 + 18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02 + 19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02 + 20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02 + 21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02 + 22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02 + 23 6.6909907479213516e+01 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 ... diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 4edd1ac426..4ac11509e6 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: 5 May 2020 -date_generated: Thu May 28 20:40:34 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -20,73 +20,73 @@ init_coul: 0 init_stress: ! |2- 1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00 init_forces: ! |2 - 8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00 - 11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01 - 13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00 - 18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00 - 29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01 - 4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00 - 9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00 - 15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00 - 22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01 - 25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01 - 3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00 - 10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00 - 16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00 - 21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00 - 26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00 - 7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00 - 12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00 - 17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00 - 30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00 - 2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00 - 19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00 - 24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00 - 27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01 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@@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 16:53:15 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml index 215f3d9a47..de8cf80217 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: 2 Jun 2020 -date_generated: Tue Jun 2 16:46:19 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml index 1be15507df..59aab6e869 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: 2 Jun 2020 -date_generated: Tue Jun 2 16:45:40 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml index 7bc3815e52..b74691266c 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: 2 Jun 2020 -date_generated: Tue Jun 2 16:47:29 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml index c293f40ea0..0af96983cd 100644 --- a/unittest/force-styles/tests/bond-class2.yaml +++ b/unittest/force-styles/tests/bond-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 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-3.0761396502245972e+00 - 8 3.0477512143977243e+00 -2.3136645583767042e+00 -5.5160504880049643e-01 - 9 -9.1772746647337811e-01 -9.6069468430258709e-01 -4.0536371195689593e+00 16 -3.1141292673296054e+01 4.4882099933939173e+01 -2.8367658133311600e+01 17 5.2309713463802394e+00 -3.6149016132166203e+00 -1.4475056806593008e+01 - 5 1.2479840534608451e+00 1.7133652758827786e+00 -5.8796845220898595e+00 - 13 -1.2723199064464621e+01 4.6042668036810674e+00 2.8681948350869607e-01 - 2 -7.2376429946058520e+00 -6.1508458361605616e+00 8.1367348066584384e+00 - 1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01 - 27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01 - 29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01 + 18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01 + 19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00 + 20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01 + 21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00 + 22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00 + 23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01 24 4.1876740324734651e+00 -5.2749970947748643e+00 5.3300662359604090e+00 25 -6.8200185358534435e+00 8.9526747058374445e-01 -5.7340586378034830e+00 26 2.6323445033799779e+00 4.3797296241911194e+00 4.0399240184307428e-01 + 27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01 + 28 4.0052153544933905e-01 -1.6613934988368023e-01 2.6451006164923158e-01 + 29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01 ... diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml index 112fcb9748..591ebbbb77 100644 --- a/unittest/force-styles/tests/bond-gromos.yaml +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | kappa 1 r0 1 @@ -24,66 +24,66 @@ init_energy: 33.7093041764133 init_stress: ! |- -4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02 init_forces: ! |2 - 21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01 - 22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01 - 23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00 - 19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01 - 18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01 - 20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00 - 28 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+ 29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00 run_energy: 13.1412074484263 run_stress: ! |- -1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02 run_forces: ! |2 - 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 - 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 - 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 - 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 - 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 - 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 - 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 + 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 + 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 + 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01 + 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 + 6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01 + 7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02 + 8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01 + 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01 11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01 12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01 + 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01 - 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 - 6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01 - 7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02 15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00 - 8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01 - 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02 17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02 - 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 - 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 - 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 - 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 - 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 - 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 + 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 + 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 + 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 + 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 + 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 + 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01 25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01 26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00 + 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 + 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 + 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 ... diff --git a/unittest/force-styles/tests/bond-harmonic.yaml b/unittest/force-styles/tests/bond-harmonic.yaml index a49a0b0ae3..155b28a25f 100644 --- a/unittest/force-styles/tests/bond-harmonic.yaml +++ b/unittest/force-styles/tests/bond-harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | kappa 1 r0 1 @@ -24,66 +24,66 @@ init_energy: 4.78937402460125 init_stress: ! |- -7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01 init_forces: ! |2 - 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 - 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 - 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 - 19 1.2597490501067170e+01 8.0591915019111742e+00 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diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index ffb2ef390f..d87cc2ead6 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: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: -9395.51998238922 init_stress: ! |- -7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01 init_forces: ! |2 - 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 - 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 - 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 - 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 - 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 - 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 - 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 + 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 + 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00 + 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 + 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 + 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 + 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 + 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00 11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00 12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00 + 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00 - 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 - 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 - 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00 - 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 - 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 - 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 - 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 - 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 - 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 - 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 - 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 + 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 + 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 + 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 + 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 + 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 + 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 + 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_stress: ! 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| atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! 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| atom full @@ -16,73 +16,73 @@ bond_coeff: ! | 3 morse 7000.0 0.2 1.3 4 harmonic 650.0 1.2 5 harmonic 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! 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|- -3.7602582117112696e+01 -7.5177491246772860e+01 -8.0496376546390593e+01 5.8650301198124719e+00 1.8568949712590435e+01 -1.7092803849573546e+01 run_forces: ! |2 - 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 - 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 - 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 - 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 - 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 - 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 - 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 + 1 -5.7620229711696869e+00 -2.5260491623504663e+01 -1.5223222805378031e+01 + 2 -4.0687851261583159e+00 -3.4575616702945675e+00 4.5760484473173797e+00 + 3 1.9369911704623934e+01 1.1046188555404491e+01 -2.9524362244736047e-01 4 6.5316067081501794e+00 -1.6964534314417670e+00 4.6863926017456139e+00 + 5 1.0375744224750958e+00 1.5888436683858376e+00 -5.1654406551651846e+00 + 6 -1.8547456674617141e+01 1.6430043701092902e+01 -4.5851832091104177e+00 + 7 -6.6828311831073306e-01 3.0889832044221124e+00 1.4560663517158423e+01 + 8 3.0661838854451711e+00 -2.6232962080427971e+00 1.4955890131085310e+00 + 9 -7.9088093294027273e-02 -8.2693869800314665e-02 -3.4901905084988727e-01 10 7.3589409427634980e+00 -1.0251236193821910e+01 -1.9373930391790326e+00 11 2.3367507948564419e+00 5.7238486963636017e+00 9.4103181737417483e+00 12 -1.5057296559864404e+00 -4.2658894812025583e+00 -6.4218409320065728e+00 + 13 -6.7989870669322876e+00 2.5666290999906285e+00 9.8525201687339442e-02 14 3.8647266189743146e+00 -6.2670509497653226e-01 9.9150862546987142e+00 - 3 1.9369911704623934e+01 1.1046188555404491e+01 -2.9524362244736047e-01 - 6 -1.8547456674617141e+01 1.6430043701092902e+01 -4.5851832091104177e+00 - 7 -6.6828311831073306e-01 3.0889832044221124e+00 1.4560663517158423e+01 15 8.9917225641572396e-02 -1.8033052368122520e+00 -6.8525146606533316e-01 - 8 3.0661838854451711e+00 -2.6232962080427971e+00 1.4955890131085310e+00 - 9 -7.9088093294027273e-02 -8.2693869800314665e-02 -3.4901905084988727e-01 16 -1.1164622865977545e+01 1.3117018504572005e+01 3.1764757438731355e+00 17 4.9393632695159706e+00 -3.4939226203342146e+00 -1.3256504173129066e+01 - 5 1.0375744224750958e+00 1.5888436683858376e+00 -5.1654406551651846e+00 - 13 -6.7989870669322876e+00 2.5666290999906285e+00 9.8525201687339442e-02 - 2 -4.0687851261583159e+00 -3.4575616702945675e+00 4.5760484473173797e+00 - 1 -5.7620229711696869e+00 -2.5260491623504663e+01 -1.5223222805378031e+01 - 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 - 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 + 18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00 + 19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01 + 20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00 + 21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00 + 22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00 + 23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00 24 4.8856830027728240e+00 -9.4469527796070771e+00 7.4808498283266793e+00 25 -9.7142716248063898e+00 1.3432566023937309e+00 -8.1922635057573245e+00 26 4.8285886220335659e+00 8.1036961772133456e+00 7.1141367743064510e-01 + 27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00 + 28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00 + 29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01 ... diff --git a/unittest/force-styles/tests/bond-mm3.yaml b/unittest/force-styles/tests/bond-mm3.yaml index 5a5d747d0f..8ffd94252b 100644 --- a/unittest/force-styles/tests/bond-mm3.yaml +++ b/unittest/force-styles/tests/bond-mm3.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:12:59 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.24726500827314 init_stress: ! |- -6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01 init_forces: ! |2 - 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 - 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 - 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 - 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 - 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 - 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 - 28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01 + 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 + 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 + 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 4 4.7590493225677051e+00 -1.3341503139998367e+00 3.3766676010515622e+00 + 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 + 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 + 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 + 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 + 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 10 5.5237317592864095e+00 -1.4538715707813226e+00 9.1529038706241561e+00 11 -3.7391625482079921e-01 -9.2622366088381425e-01 -1.5197464421098641e+00 12 4.7443487040034613e+00 3.2042112364503437e+00 -2.4507567288527770e+00 + 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 14 2.8464332543869242e+00 -5.7921142570768136e-01 7.3817183028136863e+00 - 3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00 - 6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00 - 7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00 15 2.4391908802151535e-01 -9.3724999315640005e+00 -3.3400270931539935e+00 - 8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00 - 9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00 16 -1.6728029667347890e+01 1.6099969835990809e+01 2.1772175258901093e+01 17 1.1386713351421182e+01 -7.9406029744206466e+00 -3.0209302743065123e+01 - 5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00 - 13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01 - 2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01 - 1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01 - 27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00 - 29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00 + 18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01 + 19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01 + 20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00 + 21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00 + 22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00 + 23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01 24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00 25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00 26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01 + 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_stress: ! |- -3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01 run_forces: ! |2 - 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 - 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 - 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 - 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 - 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 - 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 - 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 + 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 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00 + 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 + 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 + 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 + 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 + 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00 11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00 12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00 + 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 14 3.3460034675656578e+00 -5.5270997101370589e-01 8.6260386304488001e+00 - 3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00 - 6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00 - 7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01 15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00 - 8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00 - 9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01 16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00 17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01 - 5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01 - 13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01 - 2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00 - 1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01 - 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 - 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 + 18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00 + 19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02 + 20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00 + 21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00 + 22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00 + 23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00 24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00 25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00 26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01 + 27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00 + 28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00 + 29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01 ... diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml index ad110bcb19..35b8d309fa 100644 --- a/unittest/force-styles/tests/bond-morse.yaml +++ b/unittest/force-styles/tests/bond-morse.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 7000.0 0.2 1.3 4 7500.0 0.4 1.2 5 7000.0 0.3 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! | r0 1 natoms: 29 @@ -23,66 +23,66 @@ init_energy: 5.60715454070921 init_stress: ! |- -1.1365471352755087e+02 -1.3117272554114714e+02 -1.4763909124402684e+02 4.5922194837084724e+00 1.3188910497152156e+01 -4.9709355153349769e+01 init_forces: ! |2 - 21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01 - 22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00 - 23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00 - 19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01 - 18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01 - 20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00 - 28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01 + 1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01 + 2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01 + 3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01 4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00 + 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 + 6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00 + 7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00 + 8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01 + 9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00 10 9.1471753211686533e+00 -3.6683071593134176e+00 1.2852548988418468e+01 11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00 12 1.1001196263293442e+01 7.6447730080941589e+00 -5.6225811750320291e+00 + 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01 - 3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01 - 6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00 - 7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00 15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00 - 8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01 - 9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00 16 -3.0404842380534426e+01 2.7321823844657757e+01 4.9470802433074290e+01 17 2.3034909315366320e+01 -1.6063552649481462e+01 -6.1112326945518511e+01 - 5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01 - 13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01 - 2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01 - 1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01 - 27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00 - 29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00 + 18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01 + 19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01 + 20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00 + 21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01 + 22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00 + 23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00 24 -9.2661563457622229e+00 4.9020582513564221e+00 -9.1385479515926846e+00 25 1.1119638105723428e+01 -1.7901006048460335e+00 9.3480710414084971e+00 26 -1.8534817599612055e+00 -3.1119576465103886e+00 -2.0952308981581247e-01 + 27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00 + 28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01 + 29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00 run_energy: 2.93512285189547 run_stress: ! |- -3.1267924237437434e+01 -7.7178064407406936e+01 -7.4572643231772119e+01 1.3014493603880005e+01 2.0921266501526119e+01 -1.3402544258943628e+01 run_forces: ! |2 - 21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00 - 22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00 - 23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00 - 19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00 - 18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00 - 20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00 - 28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00 + 1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01 + 2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00 + 3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00 4 7.0664804632073395e+00 -1.8424346114624681e+00 5.0573486784908388e+00 + 5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00 + 6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01 + 7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01 + 8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00 + 9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00 10 9.4915657011755776e+00 -1.1508588857399364e+01 -3.2964294453993653e-01 11 2.4068795295812935e+00 5.8756512305229496e+00 9.6725936037311033e+00 12 -2.3892652603353697e+00 -5.1165179952683895e+00 -5.7890543146688884e+00 + 13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01 14 3.8845330174617585e+00 -6.3211029927418838e-01 9.9722691728496251e+00 - 3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00 - 6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01 - 7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01 15 9.4902474816440249e-02 -1.9112306616715593e+00 -7.2587167172707878e-01 - 8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00 - 9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00 16 -8.3030755036620096e+00 1.2330023321044887e+01 -1.0824196111117136e+01 17 6.3535466156689069e-01 -4.4893744419945164e-01 -1.7080958581810448e+00 - 5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00 - 13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01 - 2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00 - 1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01 - 27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00 - 29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01 + 18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00 + 19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00 + 20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00 + 21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00 + 22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00 + 23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00 24 8.1687687509411617e+00 -1.2535294430952119e+01 1.1259156626988446e+01 25 -1.4447730301886924e+01 2.0000528212963182e+00 -1.2185178183672727e+01 26 6.2789615509457635e+00 1.0535241609655801e+01 9.2602155668428099e-01 + 27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00 + 28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00 + 29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01 ... diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml index 0d4935d0bb..e94504b839 100644 --- a/unittest/force-styles/tests/bond-nonlinear.yaml +++ b/unittest/force-styles/tests/bond-nonlinear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 350.0 1.3 2.0 4 650.0 1.2 1.4 5 450.0 1.0 1.1 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 1.94517280328209 init_stress: ! |- -4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01 init_forces: ! |2 - 21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00 - 22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00 - 23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01 - 19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01 - 18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01 - 20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00 - 28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01 + 1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01 + 2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00 + 3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00 4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00 + 5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00 + 6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00 + 7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00 + 8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00 + 9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00 10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00 11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01 12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00 + 13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01 14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00 - 3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00 - 6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00 - 7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00 15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00 - 8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00 - 9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00 16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01 17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01 - 5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00 - 13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01 - 2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00 - 1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01 - 27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00 - 29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00 + 18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01 + 19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01 + 20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00 + 21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00 + 22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00 + 23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01 24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00 25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00 26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01 + 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_stress: ! |- -1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00 run_forces: ! |2 - 21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00 - 22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00 - 23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01 - 19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01 - 18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00 - 20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00 - 28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00 + 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 -4.5893352700405661e+00 4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00 + 5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00 + 6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00 + 7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00 + 8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00 + 9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01 10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01 11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00 12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00 + 13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02 14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00 - 3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00 - 6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00 - 7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00 15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00 - 8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00 - 9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01 16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00 17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01 - 5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00 - 13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02 - 2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00 - 1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00 - 27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00 - 29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01 + 18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00 + 19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01 + 20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00 + 21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00 + 22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00 + 23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01 24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00 25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00 26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01 + 27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00 + 28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00 + 29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01 ... diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 7043e46b96..3632b3f806 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:48:30 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.83475893645922 init_stress: ! |- -7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01 init_forces: ! |2 - 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 - 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 - 23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01 - 19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01 - 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 - 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 - 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 + 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 + 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 + 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00 + 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 + 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 + 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 + 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 + 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01 11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00 12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00 + 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00 - 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 - 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 - 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00 - 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 - 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 - 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 - 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 - 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 - 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 - 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 - 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 + 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 + 19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01 + 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 + 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 + 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 + 23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 + 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 + 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 + 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 run_energy: 2.86713114422879 run_stress: ! |- -3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01 run_forces: ! |2 - 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 - 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 - 23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00 - 19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01 - 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 - 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 - 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 + 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 + 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 + 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00 + 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 + 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 + 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 + 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 + 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00 11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00 12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00 + 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00 - 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 - 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 - 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00 - 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 - 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00 17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 - 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 - 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 - 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 - 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 - 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 - 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 + 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 + 19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01 + 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 + 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 + 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 + 23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00 26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01 + 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 + 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 + 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 ... diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index d9256a76b4..493259eede 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sat May 30 21:48:26 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,73 +15,73 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1.0 extract: ! "" natoms: 29 init_energy: 4.78937402460163 init_stress: ! |- -7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01 init_forces: ! |2 - 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 - 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 - 23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01 - 19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01 - 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 - 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 - 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 + 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 + 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 + 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 4 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a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml index ecdef5fe92..7fbc2b5c8a 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: Sat Jul 4 16:31:50 202 +date_generated: Sun Jul 12 19:14:29 202 epsilon: 5e-11 prerequisites: ! | atom full @@ -27,67 +27,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 + 1 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02 + 2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02 + 3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03 + 4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02 + 5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03 + 6 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a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 16:24:28 202 +date_generated: Sun Jul 12 19:14:30 202 epsilon: 2e-13 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 + 1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01 + 2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01 + 3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02 + 4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02 + 5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02 + 6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01 + 7 -2.6428461189109337e-01 -4.1576174966615725e-01 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2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01 - 16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01 - 17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01 - 1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01 - 5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02 - 25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02 - 24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03 - 26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02 ... diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index bf86ee82d0..57c71a6325 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 16:13:46 202 -epsilon: 5e-6 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 +epsilon: 5e-06 prerequisites: ! | pair airebo pre_commands: ! | @@ -31,18 +31,6 @@ init_forces: ! |2 10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02 11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01 12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02 - 25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02 - 26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02 - 27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02 - 28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02 - 29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02 - 30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02 - 31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02 - 32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02 - 33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02 - 34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02 - 35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02 - 36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02 13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02 14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02 15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02 @@ -55,6 +43,18 @@ init_forces: ! |2 22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02 23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02 24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02 + 25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02 + 26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02 + 27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02 + 28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02 + 29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02 + 30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02 + 31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02 + 32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02 + 33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02 + 34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02 + 35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02 + 36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02 37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04 38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02 39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03 @@ -84,18 +84,6 @@ run_forces: ! |2 10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01 11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00 12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02 - 25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01 - 26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02 - 27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02 - 28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01 - 29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02 - 30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02 - 31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02 - 32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02 - 33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02 - 34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01 - 35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02 - 36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01 13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02 14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02 15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02 @@ -108,6 +96,18 @@ run_forces: ! |2 22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02 23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02 24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02 + 25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01 + 26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02 + 27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02 + 28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01 + 29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02 + 30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02 + 31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02 + 32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02 + 33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02 + 34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01 + 35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02 + 36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01 37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01 38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02 39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index d88a222305..30fe7fde4e 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: 5 May 2020 -date_generated: Wed May 27 16:28:51 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-07 prerequisites: ! | pair airebo @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01 11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01 12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02 - 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 - 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 - 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02 14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02 15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02 19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02 20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01 + 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03 23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02 - 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 + 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02 26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02 + 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02 29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02 30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02 35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02 36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02 - 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04 38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02 + 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02 41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03 42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02 43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02 + 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01 12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01 - 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 - 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 - 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01 14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02 15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01 19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02 20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02 + 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02 23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01 - 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 + 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02 26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02 + 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01 29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03 30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02 35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01 36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01 - 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01 38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02 + 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01 41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01 42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02 43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01 + 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03 46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01 47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index 9afe790d4a..e5d4a97ec1 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: 5 May 2020 -date_generated: Wed May 27 16:26:25 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:22 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -31,18 +31,6 @@ init_forces: ! |2 10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02 11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01 12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02 - 25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03 - 26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02 - 27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02 - 28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02 - 29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02 - 30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02 - 31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02 - 32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02 - 33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02 - 34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02 - 35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02 - 36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02 13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02 14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02 15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02 @@ -55,6 +43,18 @@ init_forces: ! |2 22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03 23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02 24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02 + 25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03 + 26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02 + 27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02 + 28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02 + 29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02 + 30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02 + 31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02 + 32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02 + 33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02 + 34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02 + 35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02 + 36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02 37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03 38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02 39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03 @@ -84,18 +84,6 @@ run_forces: ! |2 10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01 11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01 12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01 - 25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02 - 26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02 - 27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02 - 28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01 - 29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02 - 30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02 - 31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02 - 32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02 - 33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02 - 34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02 - 35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02 - 36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01 13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02 14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02 15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02 @@ -108,6 +96,18 @@ run_forces: ! |2 22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02 23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02 24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03 + 25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02 + 26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02 + 27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02 + 28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01 + 29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02 + 30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02 + 31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02 + 32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02 + 33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02 + 34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02 + 35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02 + 36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01 37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01 38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02 39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 9b266a5564..50325ee197 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: 5 May 2020 -date_generated: Wed May 27 16:29:04 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:23 202 epsilon: 1e-07 prerequisites: ! | pair airebo/morse @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01 11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01 12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02 - 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 - 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 - 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02 14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02 15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02 19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02 20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01 + 21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02 22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03 23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02 - 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 + 24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02 25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02 26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02 + 27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02 28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02 29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02 30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02 35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02 36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02 - 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04 38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02 + 39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02 40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02 41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03 42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02 43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02 + 44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03 45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02 46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02 47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01 11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01 12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01 - 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 - 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 - 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01 14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02 15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01 19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02 20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02 + 21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02 22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02 23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01 - 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 + 24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02 25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02 26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02 + 27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02 28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01 29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03 30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02 35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01 36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01 - 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01 38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02 + 39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02 40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01 41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01 42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02 43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01 + 44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03 45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03 46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01 47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01 diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index a2d67718da..14ed8865a0 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: 5 May 2020 -date_generated: Wed May 27 20:55:13 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:23 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -21,137 +21,137 @@ init_coul: -368.231322836704 init_stress: ! |2- 2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00 init_forces: ! |2 + 1 1.4195759595451263e+00 1.7481274335943620e+00 -1.6315447028005174e+00 2 -5.8267302347683101e+00 -1.0985738664512801e+00 -1.1207325480685282e+00 + 3 9.1289719044486706e-01 3.3335157010128356e+00 -8.5963837679782584e-01 4 1.6389231939707416e+00 1.3039054265757934e+00 -4.9484541697996569e+00 5 -9.2839172578555040e-01 -5.8117814364858527e+00 6.1937509525762235e-01 + 6 -5.3225918200326572e-01 4.9386042922997362e+00 1.9118378310624808e+00 + 7 -4.3255606592069187e+00 -4.6111368458594564e+00 1.6128097211296950e+00 + 8 1.5621349267812392e+00 2.4576975160454420e+00 -3.1358448152260672e+00 9 -4.5762270446238613e+00 -3.9204995645732330e+00 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-2.3570644684369930e+00 - 25 1.1155416794510971e+00 -1.7075022097207639e+00 4.4944420039447115e+00 - 20 -4.3187029083473529e+00 5.0333583520922209e+00 5.2930036036827008e+00 - 28 -2.0038065158576912e+00 7.4961629598766333e-01 8.7125788243024953e+00 + 63 8.3675946045751228e+00 -1.0836984638943927e+00 -3.0411489023050922e+00 + 64 5.2745493408596680e+00 5.2305891172169332e+00 5.6658788951829120e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index f2127a7f0c..72a2351f5d 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: 5 May 2020 -date_generated: Wed May 27 21:24:18 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 1e-12 prerequisites: ! | pair bop @@ -21,137 +21,137 @@ init_coul: -360.686843310281 init_stress: ! |2- 9.8370636261617548e+01 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3.8934964666261980e+00 -3.6369191438635475e+00 3.3519451907149684e+00 + 53 2.8124956399141539e+00 2.9660559514684497e+00 2.0685373458888394e+00 54 2.7074545892326524e-01 -6.6977778932741894e-01 1.1922242430325722e-01 + 55 2.3521436347037364e-01 -2.7981702783839077e+00 -2.8171838683883714e+00 + 56 -9.6853921654063602e-01 9.6676984125909227e-01 -9.6934788270562888e-01 + 57 5.1553323845256911e-02 -1.3671813398210970e+00 -3.8987060991398564e-01 58 3.0454225555369119e+00 -2.4963396862218679e-01 5.8727287281650487e-01 + 59 2.8374050093362801e+00 1.7351585453119913e+00 -2.4230495267529832e+00 + 60 -1.8398166572824817e+00 -4.3838737927324054e+00 -2.2439588488613342e+00 + 61 -1.5348486017580774e+00 1.8011009782375174e+00 -1.2455408136685975e+00 62 -1.9550862969301015e+00 2.2314107372332956e+00 -1.5611613409585052e+00 - 25 2.0909936419783498e-01 -2.2212812320858885e-01 1.2631598119352292e+00 - 20 -2.5961589908050140e+00 2.6426591433127462e+00 2.2346853176560528e+00 - 28 -9.1571123990994119e-01 2.8831752088653273e-01 4.0653791576256069e+00 + 63 3.5357973549417805e+00 -1.2721885918023130e+00 -1.5842416063937024e+00 + 64 3.0311416397213189e+00 3.1186981920332699e+00 3.0736206205182972e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index bb8383cd6e..58de3040c3 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 19:30:51 202 -epsilon: 1.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 1e-12 prerequisites: ! | pair comb pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index 3b70a0513c..1d44d5e289 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 19:34:40 202 -epsilon: 1.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 1e-13 prerequisites: ! | pair comb3 pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml index c53361cc6b..b9e284293e 100644 --- a/unittest/force-styles/tests/manybody-pair-gw.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 06:34:15 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 +epsilon: 5e-13 prerequisites: ! | pair gw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.8276420551105821e+02 -5.8346830418436662e+02 -5.9635186090956915e+02 -4.0793904942361108e+00 -2.1745769426357356e+01 6.6659517988421783e+01 init_forces: ! |2 + 1 -8.7926636042793973e+00 -1.7562715016439774e+00 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-8.2941404606465108e-01 9.1772014051982698e-01 + 63 -3.0969240922921752e+00 -2.9625040944105328e+00 -6.6298511920082674e+00 + 64 3.6903799481384696e+00 3.5226284234465064e+00 -6.9391139634832770e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index 4d8903c2be..c666afd3ae 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: 5 May 2020 -date_generated: Wed May 27 06:37:35 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 7.5e-12 prerequisites: ! | pair lcbop @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.2435703568682847e+02 -1.2857102333786813e+02 -1.3890567540223492e+02 2.5932262530693418e+01 -2.6427929407841010e+01 -3.0892916656406346e+01 init_forces: ! |2 + 1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00 2 -4.6556209438067381e-01 -3.5099813053416973e-02 -3.2166410668441087e-01 + 3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02 4 6.0416667096250753e+00 -7.0504063809341906e+00 -7.4555498385945018e+00 5 -1.7630326898093024e-01 -1.4453291550360667e-01 -9.1014974137603011e-02 6 5.9475271646390653e-02 3.5426810177275109e-01 7.7987788954305790e-02 @@ -34,41 +36,38 @@ init_forces: ! |2 15 8.5577687796488355e+00 -9.6476386149379945e+00 1.1708000381131621e+01 16 1.3163914409064734e+00 -1.1168902080758076e+00 -1.7919978408248742e+01 17 -1.0810481355508186e+01 -9.1581134758167995e+00 8.4200132776642196e+00 - 27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02 - 33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01 - 44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01 - 3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02 18 1.0326064139212729e-01 1.5056077583955585e-01 4.4340469237931712e-01 19 8.6072410286789580e-02 9.4236578153873332e-02 2.0155142088538511e-01 + 20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00 21 2.8973363119232554e-01 3.3202805878660036e-02 -4.9654359948004095e-01 22 7.6530347880357068e+00 -7.7288100739165211e+00 9.6197818954589209e+00 23 -4.3432956397358440e-02 1.5929221275465336e-01 5.4004925735576621e-03 24 -5.1622396501263434e+00 -5.9855904886451077e+00 -6.0618869454926463e+00 + 25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01 26 -1.0631876013284113e-01 -6.6063963439346715e-02 1.2591466872249188e-01 - 49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01 - 1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00 + 27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02 + 28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01 29 -3.2359808390777962e-02 -3.0299175862072358e-01 3.0270509308440363e-01 30 -2.3597521547158104e-01 1.2740106636135567e-01 -9.9493580487445499e-02 31 -2.4273886812508519e-01 1.0660270717918778e-01 -1.1930459479507495e-01 32 -5.0759837471723535e-01 3.4654485626817666e-02 1.7648504309685953e-02 - 60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01 - 25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01 + 33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01 + 34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02 35 1.6508960363618516e-01 -9.4241542230865658e-02 3.1132857213051224e-01 36 8.3342882208953764e-02 -3.3458806623478970e-01 3.9848809622275314e-02 37 -2.3517925197379491e-01 3.0663663986287193e-01 -3.6883969759235580e-01 38 6.8697460913525021e-02 -5.4392952243697557e-02 -5.5694034516542146e-03 39 -6.0559155584957178e+00 7.2930567219735183e+00 6.9474107450271854e+00 40 -9.1878319345214354e+00 1.0777218820801650e+01 8.8334545622627161e+00 - 34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02 41 1.7999698253680857e-03 -3.7584742195514607e-03 -1.1519094183544777e-01 42 2.1863836225059536e+00 3.0176683835933886e+00 2.9028604016698689e+00 43 -4.6284751810837959e+00 6.9508273431719019e+00 -5.9488556147282798e+00 + 44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01 45 5.7418942795212935e+00 -6.5545823731071753e+00 6.7094613004347492e+00 46 8.7666963342867721e+00 7.1761165295116989e+00 -1.1169411280295618e+01 47 -7.9040938478436773e-01 -8.6896466553453966e-01 -9.8620608596721338e-01 48 1.8059324995115608e-01 1.6276430299380318e-01 -8.8361108492223672e-02 - 59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00 - 20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00 + 49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01 50 1.7410685695627226e-01 3.5651112629114623e-01 -9.1924314596656287e-02 51 9.5670283197850150e+00 -1.0536698880712994e+01 -8.4267941645894027e+00 52 -7.7816991631256700e+00 7.5941681987201282e+00 -9.4381889592903345e+00 @@ -76,9 +75,10 @@ init_forces: ! |2 54 -6.7312830404695960e+00 5.8111576361562127e+00 7.4005665582810236e+00 55 -9.8708821110909639e+00 1.0594465977019395e+01 8.8486247286326307e+00 56 -3.7254100860928190e-04 8.6110730264757532e-02 -3.1420577571992964e-01 - 58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02 - 28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01 57 1.1026492895159451e-01 -1.1035814591104355e-01 -6.2062678619598653e-02 + 58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02 + 59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00 + 60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01 61 3.1252075430895879e-02 2.9416915697183738e-01 -1.0792004038866698e-01 62 1.6765145761367202e+00 -2.0782148288797191e+00 1.8091954116807478e+00 63 -9.5306462336143234e+00 7.7221239702292852e+00 1.1380605030752243e+01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.2438239212694427e+02 -1.3519475156374412e+02 -1.4416839838037882e+02 3.3111116157538284e+01 -2.6229917528593294e+01 -3.8335936139116058e+01 run_forces: ! |2 + 1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01 2 -3.4784773723724066e-01 5.8021175531924180e-02 -1.9282844439452179e-01 + 3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01 4 8.9627371436596874e+00 -1.0128310565833802e+01 -1.0940462565413972e+01 5 -2.0495275652233569e-01 -1.4749158812894328e-01 -6.5325760179552911e-02 6 -4.5894166333942159e-02 2.3341167638039803e-01 -1.7638128462845883e-02 @@ -103,41 +105,38 @@ run_forces: ! |2 15 6.7612410424413243e+00 -7.5839731195193565e+00 9.1469746868932056e+00 16 2.9587600556486966e+00 9.9277045064699432e-01 -1.5999232898916299e+01 17 -1.0723826453215171e+01 -9.2719019245618650e+00 8.3496828025577159e+00 - 27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00 - 33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00 - 44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01 - 3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01 18 9.3226069498408137e-01 -8.5891817203702514e-01 -4.4177882049807660e-01 19 2.9350610994824984e+00 2.8025568834250123e+00 4.1084216863962597e+00 + 20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00 21 -5.8338801389812611e-01 1.0218169449745131e+00 3.4039795100407311e-01 22 5.5682394642391131e+00 -5.6407873706161720e+00 7.0304723086905145e+00 23 -2.9158940469675949e+00 -2.5710316825770296e+00 -3.8993309002241676e+00 24 -8.3416424357855892e+00 -1.0437082353494505e+01 -1.0712843351776540e+01 + 25 5.9190017383165615e-02 -6.2394668680111620e-02 7.2193542569697025e-02 26 -1.1632526714683127e-01 -2.9900942060980998e-02 1.1781801474278579e-01 - 49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00 - 1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01 + 27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00 + 28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01 29 2.3459873508897053e+00 -3.0123923174984149e+00 2.7236011429675608e+00 30 -1.8177730860772737e-01 8.2698219955128938e-02 -1.0093098691601560e-01 31 -2.2907382032950391e-01 7.8009241730791948e-02 -8.5782916261625153e-02 32 -4.9748760801256670e-01 4.9348367008571759e-02 5.2208739766674839e-03 - 60 6.3600795921193285e+00 6.7001231408260473e+00 7.1488900250145910e+00 - 25 5.9190017383165615e-02 -6.2394668680111620e-02 7.2193542569697025e-02 + 33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00 + 34 -5.6126119110567502e-02 -2.3113798972523747e-02 9.6664432970543723e-02 35 1.6693042892704785e-01 -9.5335461529506227e-02 3.3271260840975686e-01 36 8.6324944943528950e-02 -2.9856462667383954e-01 7.0121037648987836e-03 37 -2.3493637505619930e-01 2.7400121369297037e-01 -3.8948245198785114e-01 38 8.5835563840937878e-02 -9.8310161891456693e-03 2.9209035129394073e-02 39 -8.9651124141083933e+00 1.0381179554241854e+01 1.0410019902631097e+01 40 -7.7553940777805153e+00 9.3591953874588718e+00 7.6082905873697158e+00 - 34 -5.6126119110567502e-02 -2.3113798972523747e-02 9.6664432970543723e-02 41 5.4030428901812401e-02 5.0017457732297564e-02 -7.2601472186096014e-02 42 6.3012567393122483e+00 7.7954799812737479e+00 6.9439384760578111e+00 43 -8.0723303025037154e+00 1.0836742317896071e+01 -1.0201157607982962e+01 + 44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01 45 9.0116677705043458e+00 -1.0570676815817370e+01 1.0796597612607936e+01 46 2.5179275242639330e+00 2.4676411569379381e-01 -1.3501552848499399e+01 47 -6.8187197393971888e-01 -7.4578247139241105e-01 -7.9681785353501167e-01 48 1.6493317319493506e-01 1.8520807878677822e-01 -1.1598082269473209e-01 - 59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00 - 20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00 + 49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00 50 1.9941227344946760e-01 2.9769660530871350e-01 -1.0668103763425291e-01 51 8.0998852414652802e+00 -9.0613886920506062e+00 -7.2416058335264752e+00 52 -5.6677625995918017e+00 5.5405263265397915e+00 -6.8252324294864213e+00 @@ -145,9 +144,10 @@ run_forces: ! |2 54 -1.0120499052084817e+01 8.6633616529210720e+00 1.1075973812429934e+01 55 -9.2160002516166131e+00 1.0093306328330192e+01 8.4605447762907513e+00 56 -1.1756295869275851e-02 3.3043586728988078e-02 -3.0689515156768227e-01 - 58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03 - 28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01 57 9.9679963699159629e-02 -1.5477869684997456e-01 -7.2737184302784821e-02 + 58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03 + 59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00 + 60 6.3600795921193285e+00 6.7001231408260473e+00 7.1488900250145910e+00 61 7.8252823486902240e-02 2.9866501889263264e-01 -7.9878624563153089e-02 62 1.5686564027329066e+00 -1.9446009984305463e+00 1.6036033572355219e+00 63 -8.6247683835418361e+00 6.7625232752998583e+00 1.0003168078373522e+01 diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml index f565eec3ca..a45d7a8f49 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: 15 Jun 2020 -date_generated: Tue Jun 23 06:48:10 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:24 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -10,7 +10,8 @@ pre_commands: ! | variable newton_pair index on post_commands: ! "" input_file: in.manybody -pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor + sna Ta06A.mliap.descriptor pair_coeff: ! | 1*8 1*8 zbl 73 73 * * mliap Ta Ta Ta Ta Ta Ta Ta Ta @@ -19,139 +20,139 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 init_forces: ! |2 - 2 -7.6696525239232614e+00 -3.7674335682223381e-01 -5.7958054718422796e+00 - 4 -4.7103509354198474e+00 9.2783458784125976e+00 4.3108702582741394e+00 - 5 -2.0331946400488965e+00 -2.9593716047756224e+00 -1.6136351145373165e+00 - 9 5.2043326273130175e-01 -2.9340446386400014e+00 -7.6461969078455798e+00 - 10 -6.2786875145099574e-01 5.6606570005199780e-02 -5.3746300485699585e+00 - 13 -3.2260600618006539e+00 1.3854745225224621e+01 -1.8038061855949397e+00 - 11 8.1946917251451801e+00 -6.7267140406524657e+00 2.5930013855034550e+00 - 12 -1.4328402235895096e+01 -8.0774309292156143e+00 -7.6980199570965535e+00 - 19 -2.9132243097469304e+00 -1.1018213008189472e+00 -2.8349170179881722e+00 - 21 3.9250706073854151e+00 -1.0562396695052101e+00 -9.1632104209006702e+00 - 8 2.7148403621334438e-01 1.3063473238306025e+00 -1.1268098385676197e+00 - 29 -6.6151960592236190e+00 1.6410275382967952e+00 -1.0570398181017480e+00 - 16 3.7310502876344760e+00 1.9788328492752696e+00 1.5687925430243098e+01 - 17 5.0755393464331515e+00 6.1278868384113512e+00 -1.0750955741273687e+01 - 27 4.3406014531279222e+00 -2.9009678649007347e+00 5.2435008444617166e+00 - 3 -2.9221261341044469e-01 -1.2984917885683769e+00 2.2320440844884373e+00 - 18 1.7371660543384104e+00 3.0620693584379275e+00 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+lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 5e-13 prerequisites: ! | pair mliap @@ -12,7 +12,8 @@ pre_commands: ! | variable zblz2 index 15 post_commands: ! "" input_file: in.manybody -pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model + descriptor sna InP_JCPA2020.mliap.descriptor pair_coeff: ! | 1*4 1*4 zbl ${zblz1} ${zblz1} 1*4 5*8 zbl ${zblz1} ${zblz2} @@ -23,139 +24,139 @@ natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- - 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 + 2.1627572764873941e+02 2.1843973818802459e+02 2.2323704161405180e+02 -5.3476822166125260e+00 2.9965125280144921e+01 1.1801773510998568e+00 init_forces: ! |2 - 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 - 4 -2.0337936615474375e+00 2.9491894607511475e+00 9.8066478014365421e-01 - 5 -1.9807302026626257e+00 -4.1921845197040186e-01 -3.9514999290883601e-01 - 6 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b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 15 Jun 2020 -date_generated: Mon Jun 29 13:21:51 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-12 prerequisites: ! | pair nb3b/harmonic @@ -21,139 +21,139 @@ natoms: 64 init_vdwl: 2654.82155652424 init_coul: 0 init_stress: ! |- - -5.1017158429026708e+01 -1.3611903256981552e+01 6.4629061686009067e+01 -8.7135857294937580e+01 -1.1070515375917185e+02 7.5452837495497562e+01 + -5.1017158429026651e+01 -1.3611903256981696e+01 6.4629061686009067e+01 -8.7135857294938191e+01 -1.1070515375917164e+02 7.5452837495497633e+01 init_forces: ! |2 - 1 -1.0877972789090633e+01 2.7818609977822115e+00 5.3286346737471402e-01 - 2 2.3844946347198643e+00 3.8120293270515857e+00 -1.7852915817427341e+01 - 3 -5.5060972496921963e+01 -1.4649767245154461e+01 -8.0050176965474009e+01 - 4 1.7259636030947703e+01 9.3366797180178764e+00 1.5880959275683665e+01 + 1 -1.0877972789090633e+01 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--- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Thu May 28 20:26:24 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-12 prerequisites: ! | pair polymorphic @@ -25,61 +25,61 @@ init_forces: ! |2 3 -1.6045330981700412e-02 -6.7535865814758687e+00 1.4247262360590556e+00 4 2.1732620398553579e+00 8.9577905222859258e+00 8.4192920490925029e+00 5 4.1837921590018352e+00 1.1866420133320579e+01 2.1153051759137846e+01 + 6 7.8616535471324733e-01 1.5954258588644912e+00 5.1167669165787177e-01 + 7 4.2563687880916135e+00 4.0506626097092981e+00 4.3748195077329406e+00 + 8 -2.4317481980233051e+00 -2.2822568229610609e+00 3.4571517294012284e+00 9 -2.2384113017649545e+00 4.4536752704903400e+00 1.5096218238548453e+00 10 -2.9177426731426925e-01 -1.7303903390080693e+00 -1.3038967110556552e+00 11 -3.4983141002625708e+00 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-3.0228065714741517e+00 -1.9614689041002695e+00 -9.8795271024452358e-01 61 -1.0808324746228049e+00 -9.8892831798155223e-02 -4.0399214029008695e-01 62 6.7102847473646960e+00 -7.3289558365414296e+00 -2.1817303825752870e+00 63 -5.6961477142673687e+00 -7.4946638072487755e+00 3.0071800556862467e+00 diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 3cd409e95c..2025068084 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Thu May 28 20:29:01 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-11 prerequisites: ! | pair polymorphic @@ -25,61 +25,61 @@ init_forces: ! |2 3 9.8530602450832117e-01 -5.2416805937742517e+00 2.3321799148388038e+00 4 -9.9225324315448091e+00 1.5221288458098677e+01 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1.0122387435383013e+02 -6.1180372654184829e+00 48 -1.8713289346764626e+00 -1.0088751558808138e+00 4.6162952627592091e-01 - 59 1.4812329930198839e-01 5.6950694539734759e-01 -1.1129911705762310e+00 + 49 3.3322235015568324e+00 -2.2418812526744318e+00 2.6146135232678560e+00 50 4.8606176355069817e+00 8.2338518628894164e+00 -9.7207551169384487e+00 + 51 -1.5107811740662136e-01 -9.5420656021299466e-01 -2.2740038600456280e-01 + 52 3.3239246849248909e+00 -3.5990994242240335e+00 2.8668757850233484e-01 53 1.5020789095255760e+00 7.4762683643922823e-01 4.5499335434524368e-01 54 2.1648470709051230e+02 -3.2495513568950082e+02 -2.6797326382032088e+02 55 3.0448492140988748e-01 -5.7103418134695261e-01 -1.2743693125056259e+00 56 1.5544822032079768e+00 -4.5781311536801752e+00 -1.2969815929432023e+00 + 57 -4.0596556673288997e-01 -9.5749284320264763e-02 9.3874613972158169e-02 58 4.7136839274753717e-01 -6.9091586523089177e-01 5.5335017914685647e-01 + 59 1.4812329930198839e-01 5.6950694539734759e-01 -1.1129911705762310e+00 + 60 1.3469801683713634e-01 6.2189078552010812e-01 -3.2416745673411806e-01 61 -7.3439574845735711e-01 -2.1675143521702822e-01 -2.2874475272149264e-01 62 6.4996283247232540e+00 -7.4637247642767051e+00 -5.0174108531675454e+00 63 -5.7071873855477513e+00 -9.3348074441081295e+00 6.5081800066406998e+00 @@ -94,61 +94,61 @@ run_forces: ! |2 3 1.8471257413913276e+00 -6.2823444167750928e+00 1.3665870486084699e+00 4 -3.2320065638233331e+00 6.7270122311417211e+00 8.1723438304257279e+00 5 4.6217901401315915e+00 1.0863412036937085e+01 1.1126624417063194e+01 + 6 3.0987750315356288e-01 8.3678762081949221e-01 7.0235938485577731e-01 + 7 2.2209848870416780e+00 3.2189941222874436e+00 2.5910209493227510e+00 + 8 -1.2232870679980579e+00 -1.0004421013562073e+00 2.3099733087226308e+00 9 -5.7081176786978531e+00 5.1677579033206058e+00 4.4647480813472766e+00 10 -1.3063455353378964e-01 -1.0836814049526238e+00 -3.2753858483337051e-01 11 -2.4246549271165598e+00 5.7101324774375772e+00 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-1.2260709579840805e+00 6.1245263557219842e-01 -4.3698060412983547e-01 - 47 -1.0420135908179688e+01 5.7001528094305343e-01 -9.0003704553925488e+00 - 38 9.7334516769680874e+00 -8.8132706217214860e+00 -8.4313924553967841e+00 - 51 -1.5893799847955918e+00 -8.3821253179133404e-01 1.2455496182737864e+00 - 40 9.3358332318778159e-01 -2.4842482840019792e-01 -1.1357782777258685e+00 46 5.3072693972158191e-02 -4.1780244594259308e-01 -5.8470587436144816e-01 + 47 -1.0420135908179688e+01 5.7001528094305343e-01 -9.0003704553925488e+00 48 -1.7851692820511502e+00 -8.2285670190056948e-01 3.5445348939455101e-01 - 59 1.8342901227573127e-01 3.1930603555127135e-01 -8.5429628645135613e-01 + 49 2.9103116184165554e+00 -2.3426722789735948e+00 2.1935227677704248e+00 50 4.9209401662251961e+00 6.4162503219489153e+00 -6.3625199989179393e+00 + 51 -1.5893799847955918e+00 -8.3821253179133404e-01 1.2455496182737864e+00 + 52 2.8234453813943876e+00 -3.2347981236230305e+00 4.6846318946505017e-01 53 1.7195958602754113e+00 8.6752486866952305e-01 6.2371405899840404e-01 54 -3.3730515088927611e+00 -8.2571374860614952e+00 4.5905709087303457e+00 55 2.9111712152328195e-01 -6.0568036958349580e-01 -1.2650082903307274e+00 56 1.3734924894688838e+00 -4.7988036888201933e+00 -1.0498689187601902e+00 + 57 -4.1483289858517808e-01 -1.6475409302825694e-01 8.8751421011581177e-02 58 5.2202454854535030e-01 -2.0969163457055551e-01 1.0326238710272539e+00 + 59 1.8342901227573127e-01 3.1930603555127135e-01 -8.5429628645135613e-01 + 60 -1.6047921602890547e-01 4.3809780266159670e-01 -4.9231335386324615e-01 61 -7.4031928141422254e-01 -2.4982528971416698e-01 -2.7078923661290932e-01 62 4.7240540893840048e+00 -6.5824371146058915e+00 -4.5927562090591252e+00 63 -4.2130786356549734e+00 -6.8532850187004968e+00 3.8433571293767557e+00 diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 896d4c9669..6cc14a8259 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: 5 May 2020 -date_generated: Wed May 27 16:29:21 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:25 202 epsilon: 1e-07 prerequisites: ! | pair rebo @@ -31,9 +31,6 @@ init_forces: ! |2 10 -1.4036212729933867e-01 4.9553606683401752e-02 -2.1963701282202114e-01 11 3.2484928214165820e-01 1.1715484924862587e+00 5.9205862013599853e-01 12 4.5455440111838996e-03 7.0650496984066086e-02 9.7280898658545945e-02 - 27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02 - 21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02 - 24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02 13 1.4285882963341517e-01 -5.2384998310674569e-01 3.9059586453922496e-01 14 -2.6409215624427620e-02 4.0885007985568989e-02 -4.4527602205848518e-02 15 9.4148020666386945e-03 -2.1650842400402603e-02 -6.0700470522046301e-02 @@ -42,11 +39,13 @@ init_forces: ! |2 18 -2.9140299812124015e-03 4.1224695127785871e-03 4.0285077968213873e-02 19 -1.0956826435917441e-01 9.8882094001784826e-02 5.1415130337933178e-02 20 4.2734074327792415e-02 -5.5424208208681991e-02 1.1052940421399760e-01 + 21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02 22 -1.0219053657335460e-01 4.7431777837340239e-01 -3.1183876381211661e-01 23 4.5058119107672233e-02 -1.1595478876420868e-02 -5.2231218382529837e-02 - 44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02 + 24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02 25 -2.0136865848674812e-01 -4.7696365943292690e-01 2.4014128617877950e-01 26 4.6252559235559265e-02 1.2642361045365202e-02 5.3750496277286341e-02 + 27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02 28 -6.5526188863108709e-02 -1.0387188938520331e-01 2.2724432063331967e-02 29 5.2910469917024153e-04 6.4293429254679846e-02 -9.5734654968105404e-02 30 -2.5656270371135326e-02 8.9866516167501964e-02 7.6113059467498245e-02 @@ -56,13 +55,14 @@ init_forces: ! |2 34 2.0032908192871635e-01 4.5813298053841539e-01 -4.2116917796723119e-01 35 3.2384272237732450e-02 -4.7898005988897652e-02 5.8652806051106940e-02 36 -2.4762906521939687e-02 2.2322971056000673e-02 3.7646653163387167e-02 - 39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02 37 -1.3157059618544575e-01 1.5168013170222649e-01 4.1142188933296353e-04 38 -1.5988852221844319e-03 -2.5960445676513955e-02 2.0267750002825768e-02 + 39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02 40 1.8210944814579538e-01 -1.3682022454448478e-01 -1.5749873768297096e-01 41 -2.3107060620930875e-02 9.3912672524065405e-02 7.4598235310812111e-03 42 5.2864866169949176e-02 4.7976956598500820e-02 -5.4878417596658124e-02 43 -3.9860425909811842e-01 1.2112577926727722e-01 3.4047365974571434e-02 + 44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02 45 1.7935918713998519e-01 -1.7837444575824185e-01 -3.2987232446594350e-02 46 1.0998928173472683e-01 -1.5086188432942196e-01 1.6829691363685131e-01 47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02 @@ -84,9 +84,6 @@ run_forces: ! |2 10 1.4592100832953753e-01 5.0467945019617289e-01 -7.4626980273333943e-01 11 -5.1925532167434674e-02 6.6189711468983248e-01 8.1768796712217684e-01 12 5.1995519711525773e-02 -1.5927701231286884e-01 1.9862297055802863e-01 - 27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02 - 21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03 - 24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02 13 1.1052397822448223e-01 -4.8902847823072948e-01 2.2436653549186952e-01 14 -1.2659521957922421e-01 1.2816580952653644e-02 -3.9238318659560040e-02 15 1.0828096163587569e-01 1.5750742059927378e-01 -4.9031658140836099e-02 @@ -95,11 +92,13 @@ run_forces: ! |2 18 9.3662574156401057e-02 -9.7235276408278087e-02 1.4807349757758884e-01 19 -1.3885588032919249e-01 -5.8043962338309218e-02 2.8993245656022994e-02 20 -1.7941687952715857e-01 1.9675979738168892e-01 4.8524391854859461e-02 + 21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03 22 2.9757987689549029e-02 2.6821741595825943e-01 5.0099879446351969e-03 23 8.0001033580391123e-02 9.3334873087038556e-03 -1.0495490808234802e-01 - 44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03 + 24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02 25 -1.0758122712185991e-01 -7.4031425832087994e-02 7.9729207343358754e-02 26 -1.1995670080895027e-01 -1.3389321888390909e-01 5.7892521051779777e-02 + 27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02 28 -1.4765203681698147e-01 1.0766945779400883e-01 -1.2725063867138145e-01 29 9.8604349817134632e-02 -1.1569372528116473e-01 1.0229831981692472e-02 30 1.4286353986949066e-01 -1.3879111821390899e-01 7.8927078553209795e-02 @@ -109,13 +108,14 @@ run_forces: ! |2 34 2.8579134215307045e-01 2.6727531865785603e-01 -5.8543384904504128e-02 35 -6.1822738170098798e-02 5.8781336914225123e-02 9.2908986409371730e-02 36 -9.5270981048167308e-02 -5.4657394491328407e-02 -1.4784901819268981e-01 - 39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02 37 -6.2050313799109447e-01 6.2522082639067444e-02 1.7931449902055974e-01 38 1.1783097105703605e-01 1.6630970573315029e-03 -7.7576019986230649e-02 + 39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02 40 3.0652623048947314e-01 -1.0727327421957705e-01 -3.0878707410990303e-01 41 -1.0805211258372868e-01 -1.2213265101714554e-02 1.1407035371979291e-01 42 -3.0772480548032222e-02 4.6330303739023915e-02 -2.8690841675368839e-02 43 -3.4159822655899680e-01 -6.1488889554779033e-02 -1.2996240931199338e-01 + 44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03 45 2.5974287224213982e-01 -5.1237846099988077e-03 -9.2705797475414742e-03 46 -5.2983750718683130e-02 6.0115740314057198e-02 2.2945318498880257e-01 47 1.9907355212167138e-01 7.7186684778662140e-02 -1.4956254800833946e-01 diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index a1c3461466..2dc2b6a568 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: 15 Jun 2020 -date_generated: Tue Jun 23 06:48:10 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -19,139 +19,139 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 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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 f9bf56e8b3..8e8c2c8f86 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: 15 Jun 2020 -date_generated: Tue Jun 23 06:28:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 epsilon: 5e-13 prerequisites: ! | pair snap @@ -21,139 +21,139 @@ natoms: 64 init_vdwl: -185.3871232982 init_coul: 0 init_stress: ! |2- - 2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00 + 2.1627572764873941e+02 2.1843973818802459e+02 2.2323704161405180e+02 -5.3476822166125260e+00 2.9965125280144921e+01 1.1801773510998568e+00 init_forces: ! |2 - 2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00 - 4 -2.0337936615474375e+00 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b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:58 202 -epsilon: 2.0e-08 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:26 202 +epsilon: 2e-08 prerequisites: ! | pair sw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 9.2215589743259159e+02 9.2929136989037136e+02 9.3631381668759911e+02 -5.3594035381468430e+00 4.2951811491157862e+01 3.2493816047643775e-01 init_forces: ! |2 + 1 -2.2842357687112180e-01 4.5711301027610736e+00 1.0663499172221975e+00 2 -3.2460200489793500e+00 -5.2454244934730698e-01 -8.8554577908093124e-02 + 3 1.8982766778217899e+00 1.4247248986395151e+00 3.3417857760650416e-01 4 -3.7550229530879480e+00 3.9276906070864501e+00 -2.7341852448360364e+00 5 -4.9428952375813591e+00 -1.5230856400759230e-01 -5.1101382630543268e-01 + 6 -2.4756292474045267e+00 3.2153632611075387e+00 3.1547575563672856e+00 + 7 -9.1188184724900223e-01 -3.5329926484337690e+00 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a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml index be84136cac..0d18a55a9d 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:51 202 -epsilon: 1.0e-10 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 1e-10 prerequisites: ! | pair sw pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 1.9118540952213486e+01 2.1487344330656981e+01 2.4127534372405634e+01 -5.5872970545726481e+00 2.8576061542049843e+01 2.3167027692912461e+00 init_forces: ! |2 + 1 -4.9759858191908357e-01 3.0132899418886696e+00 1.4626597969834461e+00 2 -2.2012126959422345e+00 -1.1674395514820977e+00 -2.0409253966352141e+00 + 3 1.1365310213497786e+00 1.3235079669780000e-01 -1.1157161792909034e+00 4 -2.1730863931054798e+00 2.6470999567943232e+00 2.6530736444650627e-01 5 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2.7290957114029144e+00 5.6584378752025701e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index c8e5541331..b3f2e22f48 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Tue May 26 18:05:25 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 5e-13 prerequisites: ! | pair tersoff pre_commands: ! | @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4897530176832697e+02 -5.4663450719170669e+02 -5.6139257517016426e+02 -1.4199304590474418e+01 -1.3994570965097115e+01 5.4389605871425246e+01 init_forces: ! |2 + 1 -8.1912892931149894e+00 7.5887354282236608e-01 -1.2625078865710950e+00 2 2.9602498712671452e+00 -1.0588320544842651e+01 1.1519772530615358e+00 - 5 4.1945116087801502e+00 4.0211675202040693e+00 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-6.8660451794450079e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 3d67aee32d..6427c8f9fa 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: 5 May 2020 -date_generated: Wed May 27 10:27:56 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/mod @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00 init_forces: ! |2 + 1 -1.1892795399502762e+00 3.4257359265649283e+00 1.7874368716815203e+00 2 -2.0954555386253175e+00 -1.7654085262330996e+00 -1.8532577270904687e+00 - 5 -2.2339471154402837e+00 -4.0007755923806543e-01 1.2555572333857423e-01 + 3 1.1876001464899757e+00 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b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml index 1d138480cf..f172c97895 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 10:28:17 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 1e-12 prerequisites: ! | pair tersoff/mod/c @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |2- 3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01 init_forces: ! |2 + 1 -1.1121702900549253e+00 3.2962355779814700e+00 1.7214327613339293e+00 2 -2.6231172245796350e+00 -1.1364993928076723e+00 -2.3817153144708119e+00 - 5 -2.1612651325906471e+00 -4.9869587691769302e-01 1.7250163832481702e-01 + 3 1.2454687790439651e+00 -2.0768859787664962e-02 -9.0044014975037079e-01 4 -2.9108777089667255e+00 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100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 12:29:41 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/table @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01 init_forces: ! |2 + 1 -8.1912855772716675e+00 7.5886846388025908e-01 -1.2625065086707230e+00 2 2.9602521876147176e+00 -1.0588299237500024e+01 1.1519654700042441e+00 - 5 4.1945114341051344e+00 4.0211672993908660e+00 6.4807177213713789e+00 + 3 1.9949839597681829e-01 3.3201894207855709e+00 -1.2360566140445726e+00 4 7.6414519558297345e-01 4.0213287923736052e-01 9.4797135442425891e+00 - 9 -1.3829119741572150e+01 3.3401097132503921e-01 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b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 10:29:02 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-11 prerequisites: ! | pair tersoff/zbl @@ -19,137 +19,137 @@ init_coul: 0 init_stress: ! |- -5.4522412416158102e+02 -5.4620277297655377e+02 -5.5815536323162701e+02 -1.7213270572024335e+01 -7.7594128912815306e+00 5.4428966311706318e+01 init_forces: ! |2 + 1 -7.7223891253517722e+00 1.0669552508817124e+00 -9.3076553380222071e-01 2 3.7509929454128033e+00 -1.1608422146949774e+01 5.9829237011901226e-01 - 5 2.8065933831668208e+00 4.1360726535826693e+00 6.5929843993713302e+00 + 3 2.6417923119560638e-01 2.2717446840373618e+00 -1.9580554374326651e+00 4 1.4187200625138665e+00 5.9303547363431663e-01 1.0375888219204084e+01 - 9 -1.4162689681759806e+01 -6.0833719091296479e-02 6.5862389183669001e-01 - 11 2.3782322441244537e+00 2.8028996002466671e+00 8.3974909855476199e+00 - 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-lammps_version: 5 May 2020 -date_generated: Wed May 27 10:58:14 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 epsilon: 5e-13 prerequisites: ! | pair vashishta @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.6865844788070896e+02 -1.6802557677032220e+02 -1.7078202792877408e+02 1.2410655645813289e+00 -1.2389436818899767e+01 1.3028516323660728e+00 init_forces: ! |2 + 1 4.0652502956324721e-01 -9.1496946301617188e-01 -6.3694160827578861e-01 2 1.4047821022916134e+00 -3.4557466406036697e-01 7.9241501680828397e-01 + 3 1.3708556794578625e-01 8.5411982846933887e-01 -8.9498891697744809e-01 4 1.5843160204105311e-01 -1.1028096475846372e+00 -2.5757543801235155e-01 5 -7.4244711251462892e-01 5.0759473728923621e-01 4.7756151075234277e-01 6 -3.3887593589521825e-01 -5.0889866087169999e-02 4.4291059542940481e-01 @@ -34,41 +36,38 @@ init_forces: ! |2 15 2.1420534370487598e-01 1.8242928398200622e-01 7.5899213470388194e-02 16 -2.8658934277608583e-01 -4.1838870583984722e-01 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1.1759008747976697e-01 + 58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01 + 59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00 + 60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01 61 -1.4701074072598794e+00 -7.2902116254680860e-01 -4.0309029925812756e-01 62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01 63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.6823266272734222e+02 -1.6769002622828248e+02 -1.7052203092220537e+02 1.6390415183743356e+00 -1.1679532092037334e+01 8.3280653475887612e-01 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 -6.7902521648735226e-01 5.8080284239232793e-01 4.0066311685188527e-01 6 -2.8452980230104119e-01 -5.0018672753884857e-02 3.5551068635415151e-01 @@ -103,41 +105,38 @@ run_forces: ! |2 15 2.7394322065681798e-01 9.3892857792986395e-02 3.7982358930011673e-02 16 -2.5162804323859178e-01 -3.7771297423259487e-01 -9.8238587852850667e-01 17 4.1877939802730868e-01 8.5731711109771958e-02 9.3859218724784710e-01 - 27 3.1723875018509745e-01 8.0840008953553444e-01 -1.3402639439359032e-01 - 33 -8.1204031193767900e-01 -2.5918584535096545e-02 -5.4822621102922708e-01 - 44 2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01 - 3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01 18 -7.2471977878478144e-01 -4.0664368465993972e-01 -3.4553372464886356e-01 19 -4.8745937087625535e-02 -6.2356012040857323e-01 2.0727390034813520e-01 + 20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01 21 -1.9258260457687104e-01 1.5417500787852179e-01 8.4979385157019172e-01 22 9.6739412405966108e-01 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2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01 45 -1.0266415763007517e+00 1.6282879655478405e-01 2.4889912862867503e-01 46 1.6312901571568492e-01 -4.4541049259555897e-02 -1.6364537246217073e-01 47 -3.2467268967905150e-01 8.6794088351002507e-01 -1.8425672458764986e-01 48 -2.3621080452325272e-01 -1.1969459110188581e+00 5.3625923507429407e-01 - 59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00 - 20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01 + 49 -9.0057183341478408e-01 9.1800333277327995e-01 2.2039239023465473e-01 50 -1.3715621346135916e+00 -1.6292126845965993e-01 -1.9130145378467800e-02 51 -4.9091417055006148e-01 -1.7653094190066536e+00 -1.9135516672542885e-01 52 -6.0210124847882640e-01 -2.7443951813942963e-02 -9.4957908163132521e-01 @@ -145,9 +144,10 @@ run_forces: ! |2 54 1.2671424980101897e-01 -4.6285869425318049e-01 -3.0047230827733917e-01 55 -1.7627588718280662e-01 5.2996528719115910e-01 -2.6201418848310271e-01 56 -1.0703755083130259e-01 -5.0757765604513283e-01 2.9114293137467201e-01 - 58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01 - 28 1.6455690667075529e-01 5.7894053910339294e-01 -1.1167034403931775e+00 57 -1.0905729896799360e-01 3.2808582473665598e-01 1.2346577335199894e-01 + 58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01 + 59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00 + 60 1.7324286279956747e-02 8.9299818746122483e-01 6.4705074359535664e-01 61 -1.4935302022207437e+00 -7.9239974668545465e-01 -4.4856933855602110e-01 62 -2.1277601252075656e-01 2.1138739770169473e-01 1.6557617222026333e-01 63 3.6167529106202745e-01 -7.6209406783076528e-01 6.3677417578544659e-01 diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index eb723cf78b..b04f710dac 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Wed May 27 12:26:05 202 -epsilon: 1.0e-12 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:27 202 +epsilon: 1e-12 prerequisites: ! | pair vashishta/table pre_commands: ! | @@ -19,7 +19,9 @@ init_coul: 0 init_stress: ! |- -1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00 init_forces: ! |2 + 1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01 2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01 + 3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01 4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01 5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01 6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01 @@ -34,41 +36,38 @@ init_forces: ! |2 15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02 16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01 17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01 - 27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01 - 33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01 - 44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01 - 3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01 18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01 19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01 + 20 8.9690245559580983e-01 2.7650321162178593e-01 1.6742357523983106e-01 21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01 22 1.0215661027655285e+00 1.4715903967055510e-01 1.2993709905111550e-01 23 3.1140201639385451e-01 -6.0031908627583896e-02 -5.7046465821843895e-01 24 2.5898036316732242e-01 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5.8850475701154548e-01 - 28 1.4145500088357499e-01 5.7253619379976384e-01 -1.1163727029218857e+00 57 -1.5333081269513615e-01 3.7092192234165755e-01 1.1758956057185933e-01 + 58 4.5871927259400364e-01 1.7620394341774248e-01 5.8850475701154548e-01 + 59 -2.6491714378451203e-01 1.0177801849126309e+00 -1.1679599616063263e+00 + 60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01 61 -1.4701078368063907e+00 -7.2902106713784864e-01 -4.0309074079071339e-01 62 -2.6746099007558671e-01 2.8111186444558228e-01 1.6204174885500391e-01 63 3.3266077763541602e-01 -8.0829458064608550e-01 6.1676384476099411e-01 @@ -88,7 +88,9 @@ run_coul: 0 run_stress: ! |- -1.6823263768839590e+02 -1.6768999741246441e+02 -1.7052199674722613e+02 1.6390291310249023e+00 -1.1679505157505281e+01 8.3282156133592133e-01 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 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1.2671625051150670e-01 -4.6286116542115052e-01 -3.0047463370941307e-01 55 -1.7627349548864624e-01 5.2996202650720814e-01 -2.6201655394381895e-01 56 -1.0703773816343104e-01 -5.0757761020025316e-01 2.9114207851626195e-01 - 58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01 - 28 1.6455519331940571e-01 5.7894206248936431e-01 -1.1166986726492978e+00 57 -1.0905709388422054e-01 3.2808607558617775e-01 1.2346604726903815e-01 + 58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01 + 59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00 + 60 1.7321224005276470e-02 8.9299454909940190e-01 6.4704757395763857e-01 61 -1.4935302461803932e+00 -7.9239986965629849e-01 -4.4857034231877757e-01 62 -2.1277755172895357e-01 2.1138904089935556e-01 1.6557437926064877e-01 63 3.6167814594592884e-01 -7.6209767583855903e-01 6.3677139949544848e-01 diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml index bbae7a8456..fadb57e872 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:39:49 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -127.494586297384 init_stress: ! |- -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 init_forces: ! |2 - 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 - 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 - 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 - 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 - 18 1.2747707302049942e+00 6.6751091235431907e+00 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-4.4252374188335644e+00 + 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 + 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 run_vdwl: 0 run_coul: -133.983254381457 run_stress: ! |- -2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00 run_forces: ! |2 - 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 - 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 - 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 - 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 - 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 - 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 - 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 + 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 + 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 + 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01 + 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 + 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 + 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 + 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 + 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01 11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01 12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00 + 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02 - 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 - 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 - 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01 - 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 - 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00 17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00 - 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 - 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 - 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 - 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 - 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 - 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 + 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 + 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 + 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 + 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 + 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 + 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00 25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00 26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01 + 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 + 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 + 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_debye.yaml b/unittest/force-styles/tests/mol-pair-coul_debye.yaml index 2ad917cbc4..2c4486f3c8 100644 --- a/unittest/force-styles/tests/mol-pair-coul_debye.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_debye.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:42:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -26.0958890796496 init_stress: ! |- -1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00 init_forces: ! |2 - 21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00 - 22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00 - 23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00 - 19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00 - 18 3.3058320906605793e-01 2.2261211474917917e+00 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-4.2982714154846891e-01 + 18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00 + 19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00 + 20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00 + 21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00 + 22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00 + 23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00 24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00 25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00 26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01 + 27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00 + 28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00 + 29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml index 7a93ee81c7..f91fc42ba0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Sun Jun 14 14:42:09 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 1e-12 prerequisites: ! | atom full @@ -20,67 +20,67 @@ init_coul: -116.262344977046 init_stress: ! |- -2.3416666017056318e+01 -4.4252820375731034e+01 -4.0981374031114207e+01 5.0914225713900896e+00 -6.2469377303827818e+00 1.0436683936455253e+01 init_forces: ! |2 - 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 - 22 1.7853414317413769e+00 -7.3559799140614290e-01 6.1914854783708497e+00 - 23 -4.1654076054815059e+00 -3.6136236513685889e+00 3.7414660563698723e+00 - 19 1.9223522429094926e+00 -1.0874791933126853e+00 5.9213984285054169e+00 - 18 5.6629443346318564e-01 5.5114669175596189e+00 -8.5038531339265795e+00 - 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 - 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 + 1 2.5252338884017749e+00 -3.7481482799833821e-01 5.3263120696933852e-01 + 2 -1.4002700224307035e-01 -3.0237065232357319e+00 -1.4873551844284634e+00 + 3 1.1433567764849162e-03 -8.8562848757978152e-02 3.0402724498996149e-02 4 -2.5219315359688368e-02 3.0309526659841740e-02 -2.9769487487567103e-01 + 5 -4.8954255682290032e-01 7.0567047704308328e-01 -1.0180432764958669e-01 + 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449699e+00 + 7 -2.4818898768149225e-01 6.9671485520741783e-01 4.1506463954834221e+00 + 8 -1.6279299647708820e+00 4.2103908568001325e+00 2.7079642831897281e+00 + 9 1.7272326433954595e+00 -5.6447359929320982e+00 1.3872641826024810e+00 10 -2.6059733896388571e-01 4.0374234866477510e-01 -2.6882081998003343e-01 11 -9.3452413327208783e-01 1.0981228753242860e+00 -6.2048553626815739e-01 12 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-3.0237065232357319e+00 -1.4873551844284634e+00 - 1 2.5252338884017749e+00 -3.7481482799833821e-01 5.3263120696933852e-01 - 27 -2.3002613448192655e+00 1.0948950253430692e+01 -4.0945292419163515e+00 - 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 + 18 5.6629443346318564e-01 5.5114669175596189e+00 -8.5038531339265795e+00 + 19 1.9223522429094926e+00 -1.0874791933126853e+00 5.9213984285054169e+00 + 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 + 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 + 22 1.7853414317413769e+00 -7.3559799140614290e-01 6.1914854783708497e+00 + 23 -4.1654076054815059e+00 -3.6136236513685889e+00 3.7414660563698723e+00 24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753403e+00 26 -2.0441172546337865e+00 -6.9491095015579116e+00 1.1823296130074226e+00 + 27 -2.3002613448192655e+00 1.0948950253430692e+01 -4.0945292419163515e+00 + 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 + 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 run_vdwl: 0 run_coul: -117.261868355649 run_stress: ! |- -2.4835437251658863e+01 -4.4541508533251616e+01 -4.0539173849400385e+01 4.4718873975737230e+00 -7.2757946935143565e+00 9.6680925269163058e+00 run_forces: ! |2 - 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 - 22 2.1031543652318185e+00 -5.0227443858874676e-01 6.3379751524503112e+00 - 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 - 19 2.3419855554035678e+00 -7.3442231652208279e-01 6.0994037191234867e+00 - 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 - 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 - 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 + 1 2.5264739936457774e+00 -3.5349115107621693e-01 5.2968492668371270e-01 + 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 + 3 7.8557998538647533e-05 -9.0782772520745819e-02 2.8647471657112955e-02 4 -1.5581543977692826e-02 2.7348490345169479e-02 -3.0157314588147172e-01 + 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733561e-01 + 6 1.6933640937840126e+00 -3.6363991593382532e+00 -2.9943331090047010e+00 + 7 -2.0589895105213518e-01 6.8253707845726119e-01 4.0359957762514922e+00 + 8 -1.5353789959160238e+00 4.1710482036532825e+00 2.6915009267303547e+00 + 9 1.7087994127140180e+00 -5.7243484166606571e+00 1.4839205236071202e+00 10 -2.6316779350407588e-01 3.9689045331236816e-01 -2.7650652507928281e-01 11 -9.3411964246483492e-01 1.1019014779925247e+00 -6.0367081113757226e-01 12 3.0199259101956861e+00 -6.8575303259281783e-01 1.5805470950435241e+00 + 13 -1.2328524349057027e-01 3.6130355311534329e-02 -2.0249625811993430e-01 14 -1.1276376313960275e+00 4.3647116924972529e-01 -1.1549603587311816e-01 - 3 7.8557998538647533e-05 -9.0782772520745819e-02 2.8647471657112955e-02 - 6 1.6933640937840126e+00 -3.6363991593382532e+00 -2.9943331090047010e+00 - 7 -2.0589895105213518e-01 6.8253707845726119e-01 4.0359957762514922e+00 15 3.1919490371467302e-01 -1.7075524156810862e-01 -1.0791969234575223e+00 - 8 -1.5353789959160238e+00 4.1710482036532825e+00 2.6915009267303547e+00 - 9 1.7087994127140180e+00 -5.7243484166606571e+00 1.4839205236071202e+00 16 -7.9425558761612802e-01 -3.9123467534596695e-01 2.1007542237885417e+00 17 -2.4727234591692810e+00 6.1784821009411228e+00 -7.1232388356230096e+00 - 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733561e-01 - 13 -1.2328524349057027e-01 3.6130355311534329e-02 -2.0249625811993430e-01 - 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 - 1 2.5264739936457774e+00 -3.5349115107621693e-01 5.2968492668371270e-01 - 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 - 29 -1.9020778645871468e+00 -6.4557026362164613e+00 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b/unittest/force-styles/tests/mol-pair-coul_long.yaml index ef5f86e87f..18064d3a56 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:40:05 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -25,67 +25,67 @@ init_coul: 225.821815126925 init_stress: ! |- -2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00 init_forces: ! |2 - 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 - 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 - 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 - 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 - 18 3.7308779443622758e-01 4.7998545915607309e+00 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b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml index 260e67ea77..777d006c83 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:30:50 202 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 225.8219568135 init_stress: ! |- -2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00 init_forces: ! |2 - 21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00 - 22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00 - 23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00 - 19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00 - 18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00 - 20 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b/unittest/force-styles/tests/mol-pair-coul_msm.yaml index 59c0840a41..af645b4906 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 16:44:56 202 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -25,67 +25,67 @@ init_coul: 114.131380823567 init_stress: ! |- -2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01 init_forces: ! |2 + 1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01 + 2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00 + 3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02 + 4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01 + 5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01 + 6 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26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00 run_vdwl: 0 run_coul: 113.058275915621 run_stress: ! |- -2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01 run_forces: ! |2 + 1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01 + 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 + 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 + 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 + 5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01 + 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 + 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00 + 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 10 -2.7761090830631663e-01 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3.8689547447821786e+00 - 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 - 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 - 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 - 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 - 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 - 19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00 - 15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00 - 18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00 - 20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00 - 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 + 24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00 + 25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00 + 26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00 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b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:40:30 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -25,67 +25,67 @@ init_coul: 225.821851347828 init_stress: ! |- -2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00 init_forces: ! |2 - 21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00 - 22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00 - 23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00 - 19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00 - 18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00 - 20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00 - 28 4.3293131083893304e+00 -4.2323366966791456e+00 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a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:30:50 202 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 225.821984927182 init_stress: ! |- -2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00 init_forces: ! |2 - 21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00 - 22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00 - 23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00 - 19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00 - 18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00 - 20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00 - 28 4.3292951667819661e+00 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-5.8095961666872364e+00 1.1530046700271843e-01 run_vdwl: 0 run_coul: 224.909818302574 run_stress: ! |- -2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00 run_forces: ! |2 - 21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00 - 22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00 - 23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00 - 19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00 - 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 - 20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00 - 28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00 + 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 + 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 + 3 1.2440966921168584e-02 -8.6206142726935317e-02 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-4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00 15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00 - 8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00 - 9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00 16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00 17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00 - 5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02 - 13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01 - 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 - 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 - 27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00 - 29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02 + 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 + 19 2.4118491926398073e+00 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a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 09:23:33 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -19,67 +19,67 @@ init_coul: -115.714526063965 init_stress: ! |- -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 init_forces: ! |2 - 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 - 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 - 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 - 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 - 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 - 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 - 28 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a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:30:50 202 +date_generated: Sun Jul 12 19:14:17 202 epsilon: 5e-13 prerequisites: ! | atom full @@ -19,67 +19,67 @@ init_coul: -115.714526063965 init_stress: ! |- -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 init_forces: ! |2 - 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 - 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 - 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 - 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 - 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 - 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 - 28 4.4993726667977505e+00 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-2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 - 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 - 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 - 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 - 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 - 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 - 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 - 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 - 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 + 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 + 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 + 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 + 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 + 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 + 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 + 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 + 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 ... diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml index eb4b67c698..bf8b4deab9 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut @@ -28,73 +28,74 @@ pair_coeff: ! | 4 5 lj/cut 0.015 3.1 8 5 5 lj/cut 0.015 3.1 8 * * coul/cut +extract: ! "" natoms: 29 init_vdwl: 749.237031537357 init_coul: -127.494586297384 init_stress: ! |2- 2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02 init_forces: ! |2 - 21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02 - 22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02 - 23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01 - 19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00 - 18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00 - 20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00 - 28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02 + 1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02 + 2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02 + 3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02 4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00 + 5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01 + 6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03 + 7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03 + 8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02 + 9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02 10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02 11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01 12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00 + 13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01 14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00 - 3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02 - 6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03 - 7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03 15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00 - 8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02 - 9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02 16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03 17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03 - 5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01 - 13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01 - 2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02 - 1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02 - 27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01 - 29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01 + 18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00 + 19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00 + 20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00 + 21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02 + 22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02 + 23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01 24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02 25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02 26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01 + 27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01 + 28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02 + 29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01 run_vdwl: 147.040065814649 run_coul: -127.747672342407 run_stress: ! |2- 6.0353509820250508e+02 6.2447471116277541e+02 4.3791294157096706e+02 -3.1645318541172105e+02 -3.0029798575498035e+01 1.2366108597811234e+02 run_forces: ! |2 - 21 -9.0117457730121355e+00 -1.2245005015929308e+01 3.4149936200903596e+01 - 22 -1.8574631445394388e+01 -3.4425623886537839e+00 -2.6438008043441616e+01 - 23 2.6836518382487309e+01 1.4678672942582715e+01 -6.8586307159717981e+00 - 19 2.0601991693593105e+00 -2.0654589608626632e+00 5.3342092678817314e+00 - 18 1.7867907806054892e-01 7.0934614357985906e+00 -8.1844141958354655e+00 - 20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00 - 28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01 + 1 1.4816258935374702e+01 7.9738868793090887e+01 6.1442737817877052e+01 + 2 1.9651626448525320e+01 1.2289294477288282e+01 -2.5586353371037866e+01 + 3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01 4 -8.7489075884776160e+00 3.2824727936520817e+00 -6.5528798306918095e+00 + 5 -2.2204206343813988e+00 -1.8704582015328923e+00 1.0433415108183867e+01 + 6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02 + 7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01 + 8 -2.0168008364678318e+01 2.2738988000067643e+01 5.6628323305217698e+01 + 9 1.3835859409009439e+01 6.0277308745157825e+00 5.3337858214897246e+01 10 6.4066997022166078e+01 -7.5535419832111913e+01 -7.5482793144574828e+01 11 -7.4023562406880670e+00 -6.6466433894459529e+00 -1.6954367240728217e+01 12 1.7791559823640885e+01 1.1417548579903798e+01 -6.8410096513254501e+00 + 13 7.0142861686879012e+00 -2.7644703601833713e+00 -2.3054062295858999e-01 14 -4.3979315220313415e+00 8.9942304798025985e-01 -7.0797565188053522e+00 - 3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01 - 6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02 - 7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01 15 -3.6033014868002700e-01 7.7431258533822884e+00 2.0411497412228172e+00 - 8 -2.0168008364678318e+01 2.2738988000067643e+01 5.6628323305217698e+01 - 9 1.3835859409009439e+01 6.0277308745157825e+00 5.3337858214897246e+01 16 5.2319712931355340e+01 -6.8429084217935340e+01 1.4574303577719457e+01 17 -1.8290397829438874e+01 1.7655932720572732e+01 3.5962621645704566e+01 - 5 -2.2204206343813988e+00 -1.8704582015328923e+00 1.0433415108183867e+01 - 13 7.0142861686879012e+00 -2.7644703601833713e+00 -2.3054062295858999e-01 - 2 1.9651626448525320e+01 1.2289294477288282e+01 -2.5586353371037866e+01 - 1 1.4816258935374702e+01 7.9738868793090887e+01 6.1442737817877052e+01 - 27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00 - 29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00 + 18 1.7867907806054892e-01 7.0934614357985906e+00 -8.1844141958354655e+00 + 19 2.0601991693593105e+00 -2.0654589608626632e+00 5.3342092678817314e+00 + 20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00 + 21 -9.0117457730121355e+00 -1.2245005015929308e+01 3.4149936200903596e+01 + 22 -1.8574631445394388e+01 -3.4425623886537839e+00 -2.6438008043441616e+01 + 23 2.6836518382487309e+01 1.4678672942582715e+01 -6.8586307159717981e+00 24 1.0582727383347613e+01 -3.1420812038055800e+01 2.3645383857939045e+01 25 -2.9311976591768808e+01 3.1879557244811685e+00 -2.4340490474783000e+01 26 1.7484078871479785e+01 2.7212266002547196e+01 1.3601992482095069e+00 + 27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00 + 28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01 + 29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-hybrid.yaml b/unittest/force-styles/tests/mol-pair-hybrid.yaml index 11926c7be4..d05ec202b1 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-14 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:17 202 +epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut @@ -25,73 +25,74 @@ pair_coeff: ! | 4 4 lj/cut 2 0.015 3.1 8 4 5 lj/cut 2 0.015 3.1 8 5 5 lj/cut 2 0.015 3.1 8 +extract: ! "" natoms: 29 init_vdwl: 749.237031537357 init_coul: 0 init_stress: ! |2- 2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02 init_forces: ! |2 - 21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02 - 22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02 - 23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01 - 19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03 - 18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02 - 20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04 - 28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02 + 1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02 + 2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02 + 3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02 4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00 + 5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01 + 6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03 + 7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03 + 8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02 + 9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02 10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02 11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00 12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00 + 13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01 14 -3.3852721292265100e+00 6.8636181241903504e-01 -8.7507190862499726e+00 - 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21 -6.1785135121508095e-01 -2.1361379279700072e+00 -5.8512325773982921e-01 - 22 -3.1079050108257031e+00 5.2267767623570771e-02 -6.3096546369324424e-01 - 23 3.2197653339401491e+00 8.1427197627467363e-01 1.7445305639017428e+00 - 19 2.0320703699600453e+00 -1.3422525066507403e+00 5.7807903463178958e+00 - 18 8.0088184640572546e-01 6.2265501811392632e+00 -9.4571311351534462e+00 - 20 -3.4116704061770506e+00 -3.0736433749535874e+00 3.7369185994062657e+00 - 28 -2.5908703586073316e+00 -1.3834301314475286e+00 -1.3848962189197769e+00 + 1 1.9130321536845847e+00 1.0491269009708587e+01 1.2503341841064177e+01 + 2 5.6280699831696763e+00 1.9367298426226680e+00 -8.1463622317215911e+00 + 3 -5.1580935290817420e+00 -1.4240619621467227e+01 -5.5570945689037181e+00 4 -6.8886659848921994e-01 1.9679312352460565e-01 -8.5820819628727285e-01 + 5 -6.3501172331105471e-01 3.0367622972631625e-01 1.0242836391806447e+00 + 6 -2.2208670273705508e+01 2.2938288171208598e+01 2.0216995266675436e+01 + 7 9.4487346951683215e-01 -7.2831528464181554e+00 -3.7061880535496442e+01 + 8 2.9749106764019256e-01 2.6138512102222942e+00 1.4566249733696596e+01 + 9 4.5159581074344981e+00 -3.1333510544460834e+00 1.3442553266536963e+01 10 1.6854473237872167e+01 -1.9760977747635575e+01 -6.2576778167669520e+00 11 -1.2025064120867381e+00 6.3542551190177599e-01 -1.3698434249415565e+00 12 4.4691908221339443e+00 -2.7137917605663620e-01 7.9340701872256003e-01 + 13 3.8862946681639782e-01 -3.0833565273236963e-01 -3.6184372164797779e-02 14 -1.5525114098302235e+00 5.0980666943060238e-01 -7.8757083267495898e-01 - 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16 4.6240562015276009e+02 -3.3111358811847782e+02 -1.1870498722103234e+03 - 17 -4.5579535293132835e+02 3.2144023284905097e+02 1.1985160009651768e+03 - 1 -2.1016398356966974e+01 2.6961779611484451e+02 3.3338430317495994e+02 - 5 -2.9416331677900525e+00 -3.3161141742156843e+00 1.2025305438500135e+01 - 25 -1.4529091397370476e+02 2.0347045151799009e+01 -1.2117180309713224e+02 - 24 3.4874995395976718e+01 -2.0109952743653054e+02 1.0666645780790178e+02 - 26 1.0979686528245566e+02 1.8056746517711989e+02 1.3863047434751961e+01 run_vdwl: 147.043158293232 run_coul: 120.800133568184 run_stress: ! |2- 6.0714736178199996e+02 6.2725764177379574e+02 4.5374246696160844e+02 -3.0771618211335505e+02 -2.8793232490221200e+01 1.3172685327790495e+02 run_forces: ! |2 + 1 1.4901675541185393e+01 7.9362893190165494e+01 6.1758304021013508e+01 + 2 1.9582047807065450e+01 1.2033716111587802e+01 -2.5527890849545621e+01 + 3 -2.4595994776578007e+02 1.0320598804297596e+02 8.5016525898038509e+01 + 4 -8.7666838955959570e+00 3.3307148955442347e+00 -6.5800974544778326e+00 + 5 -2.2550234258401574e+00 -1.8189556044156958e+00 1.0381639896835960e+01 + 6 1.1566145203968264e+02 -9.8961460001337485e+01 -1.4206288177802986e+02 + 7 4.0310214007184113e+00 -1.0796589046204041e+01 -4.1053720345307482e+01 8 -2.0278671065073532e+01 2.2416743324882720e+01 5.7007585309011439e+01 + 9 1.3831275838761206e+01 6.3233083481016310e+00 5.3125632501675732e+01 10 6.4034498202885743e+01 -7.5459355451933178e+01 -7.5613086118755277e+01 11 -7.3900440825588758e+00 -6.7494588207315127e+00 -1.7185399982016623e+01 12 1.7678272698747335e+01 1.1269091206486449e+01 -6.5110680123955236e+00 13 7.2168880103155031e+00 -2.6444826435940221e+00 -4.2612452408505841e-01 14 -4.3479905182835603e+00 9.4719508865379132e-01 -7.1776577935096615e+00 + 15 -3.2415867625154432e-01 7.8105556767018367e+00 1.9327787399546656e+00 + 16 5.2553213225186234e+01 -6.8222972483339788e+01 1.4027042239369928e+01 + 17 -1.8352944471521234e+01 1.7361877908286655e+01 3.6403366175682187e+01 + 18 -2.7787652857121087e-01 6.3930913892933505e+00 -7.3568724155247649e+00 + 19 2.2961499554879796e+00 -1.7083543392295206e+00 5.9508355438033469e+00 + 20 -2.9296176078546390e+00 -4.5612278049900050e+00 3.9549252590661639e+00 21 -9.6780947508028436e+00 -8.5051159538315542e+00 3.4792558615710917e+01 22 -1.8186663092251703e+01 -5.4051681192769436e+00 -2.6632304952295339e+01 23 2.7110231811687829e+01 1.4702212710562977e+01 -7.2378958778892555e+00 - 2 1.9582047807065450e+01 1.2033716111587802e+01 -2.5527890849545621e+01 - 3 -2.4595994776578007e+02 1.0320598804297596e+02 8.5016525898038509e+01 - 4 -8.7666838955959570e+00 3.3307148955442347e+00 -6.5800974544778326e+00 - 6 1.1566145203968264e+02 -9.8961460001337485e+01 -1.4206288177802986e+02 - 7 4.0310214007184113e+00 -1.0796589046204041e+01 -4.1053720345307482e+01 - 19 2.2961499554879796e+00 -1.7083543392295206e+00 5.9508355438033469e+00 - 15 -3.2415867625154432e-01 7.8105556767018367e+00 1.9327787399546656e+00 - 18 -2.7787652857121087e-01 6.3930913892933505e+00 -7.3568724155247649e+00 - 20 -2.9296176078546390e+00 -4.5612278049900050e+00 3.9549252590661639e+00 - 9 1.3831275838761206e+01 6.3233083481016310e+00 5.3125632501675732e+01 + 24 1.1387734102372550e+01 -3.0705433937299183e+01 2.0564412733372382e+01 + 25 -2.9706819413926937e+01 2.8110979952854009e+00 -2.4644098698605937e+01 + 26 1.7395573678803508e+01 2.7712407567875360e+01 3.1227837792584263e+00 27 1.6512844269882598e+00 -3.2507877868527643e+01 9.2893210890173936e+00 28 -2.3920410543003026e+01 8.5646512291710888e+00 -1.5561036534939182e+01 29 2.3043627097427251e+01 2.3800907389135812e+01 6.2424235355667932e+00 - 16 5.2553213225186234e+01 -6.8222972483339788e+01 1.4027042239369928e+01 - 17 -1.8352944471521234e+01 1.7361877908286655e+01 3.6403366175682187e+01 - 1 1.4901675541185393e+01 7.9362893190165494e+01 6.1758304021013508e+01 - 5 -2.2550234258401574e+00 -1.8189556044156958e+00 1.0381639896835960e+01 - 25 -2.9706819413926937e+01 2.8110979952854009e+00 -2.4644098698605937e+01 - 24 1.1387734102372550e+01 -3.0705433937299183e+01 2.0564412733372382e+01 - 26 1.7395573678803508e+01 2.7712407567875360e+01 3.1227837792584263e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml index 769b9af002..a983dc02bc 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:18 202 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/cut/coul/long @@ -32,67 +32,67 @@ init_coul: 225.821851347828 init_stress: ! |2- 2.1566096305532428e+03 2.1560522677062158e+03 4.6266534933320354e+03 -7.5506792335393379e+02 1.8227401993933608e+01 6.7620047504299214e+02 init_forces: ! |2 - 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16 5.1256244569865018e+01 -6.6172009677024661e+01 1.2070939136664409e+01 - 17 -1.7692907416727866e+01 1.6463320315378233e+01 3.6795640394681172e+01 - 1 3.2379540774112940e+01 8.3517527414743427e+01 3.0446322576408370e+01 - 5 -6.8204117190800306e-01 6.2446578533889874e-01 2.7378988248683184e-01 - 25 5.3901883576076450e+00 -3.4508321180203627e-01 4.2395901334590524e+00 - 24 -1.2476216693532436e+00 7.0412609028878901e+00 -3.7704984044487455e+00 - 26 -4.6303654307411399e+00 -6.8134281037859301e+00 -1.0346808880595877e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml index 1d6aa32f04..e422b1bd1c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 19:08:06 202 -epsilon: 5.0e-13 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/cut/tip4p/long @@ -38,67 +38,67 @@ init_coul: 220.904588455609 init_stress: ! |2- 1.4179908194794866e+03 1.6981521517100007e+03 3.8247898490384250e+03 -1.0685165954305710e+03 -2.2301722609703918e+02 7.0678972492750643e+02 init_forces: ! |2 + 1 1.3731384283548081e+02 3.9920027811413058e+02 1.4671535235573168e+02 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 -1.4543663391923076e+02 -3.8854700055097300e+02 -1.3922266469593490e+02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 6 -8.3044669753026062e+02 9.6003930520948552e+02 1.1483694838125878e+03 + 7 5.8135894976125222e+01 -3.3519692238213986e+02 -1.7141558400143274e+03 8 2.2222305907114117e+02 -1.9487727724318262e+01 7.5254098859086264e+02 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 10 5.2854808762099549e+02 -6.1591056007977613e+02 -1.9340282286619947e+02 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 12 2.4920347175940520e+01 1.6044703559688728e+01 -1.2382381962363933e+01 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 16 4.6235900473074264e+02 -3.3129452068302044e+02 -1.1872104839749913e+03 + 17 -4.5562419604336907e+02 3.2174933415042017e+02 1.1991777287808720e+03 + 18 3.5327098235417681e-01 4.7616027558737439e+00 -7.8715630868265229e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 21 1.5193589985453577e+00 3.2144199479391911e+00 -6.7582250028542115e+00 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 - 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 - 3 -1.4543663391923076e+02 -3.8854700055097300e+02 -1.3922266469593490e+02 - 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 - 6 -8.3044669753026062e+02 9.6003930520948552e+02 1.1483694838125878e+03 - 7 5.8135894976125222e+01 -3.3519692238213986e+02 -1.7141558400143274e+03 - 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 - 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 - 18 3.5327098235417681e-01 4.7616027558737439e+00 -7.8715630868265229e+00 - 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 - 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 24 -1.0905446993217227e+00 6.8024491702255219e+00 -3.6841668240304775e+00 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 27 -1.5292288657572302e+00 7.3670372933400197e+00 -2.7248019284366976e+00 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 - 16 4.6235900473074264e+02 -3.3129452068302044e+02 -1.1872104839749913e+03 - 17 -4.5562419604336907e+02 3.2174933415042017e+02 1.1991777287808720e+03 - 1 1.3731384283548081e+02 3.9920027811413058e+02 1.4671535235573168e+02 - 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 - 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 - 24 -1.0905446993217227e+00 6.8024491702255219e+00 -3.6841668240304775e+00 - 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 run_vdwl: 102.179240281819 run_coul: 221.72043369007 run_stress: ! |2- 3.9536844685406197e+02 4.7478735366545340e+02 2.6697778712793865e+02 -3.2473556197508509e+02 -9.3384529246395616e+01 1.1447113568800172e+02 run_forces: ! |2 + 1 3.2379539694040083e+01 8.3517527420396235e+01 3.0446322003427230e+01 + 2 -2.6293176067774748e-01 -1.8753559256825343e+00 -6.6074805412350757e-01 + 3 -2.3593857200361191e+02 9.7836073260611272e+01 8.4490010947326468e+01 + 4 -3.7637798569411851e-01 1.4515335713562016e-01 -2.8559897785164967e-01 + 5 -6.8204117043071300e-01 6.2446673118754414e-01 2.7379021833098716e-01 + 6 1.0933366022646435e+02 -9.6549048092587924e+01 -1.2841653624074331e+02 + 7 4.9593739734408855e+00 -1.0982206357338827e+01 -4.0074341840062111e+01 8 -1.6165053869904651e+00 3.2404346873061620e+01 1.0398184151912643e+02 + 9 1.3998364906824199e+00 -6.8051265118796431e+00 5.7998551394435172e-01 10 3.9959095810012961e+01 -6.7059878243072802e+01 -8.8447802744729799e+01 11 -1.0802302719514865e+00 1.1219894748386876e+00 -8.4425247683472560e-01 12 2.0545804874003100e+01 1.6756506862182029e+01 -1.0147384903004356e+01 13 -4.0343127361420671e-02 1.7788248239998272e-01 -2.9853580182052586e-01 14 -1.3513519617740402e+00 4.4595903368860967e-01 -2.6265873012314578e-01 + 15 3.1593459896798887e-01 -2.5515203222240529e-01 -1.0797884994466638e+00 + 16 5.1256243181143134e+01 -6.6172008507524183e+01 1.2070943382988711e+01 + 17 -1.7692905581269478e+01 1.6463320079069746e+01 3.6795635735036896e+01 + 18 -1.6194608116032930e-01 4.5570024281493904e+00 -7.3322988040856369e+00 + 19 2.3514081526937800e+00 -7.5579018716331670e-01 5.6642935667801204e+00 + 20 -2.8597532637256351e+00 -3.9142531545167625e+00 3.6472614532374061e+00 21 1.4156879408475120e+00 3.1994561323777044e+00 -6.4435674872296671e+00 22 4.7559002343686556e+00 1.1887791928870963e+00 5.7934241510228901e+00 23 -6.5791517502191210e+00 -3.9974743969812185e+00 1.1725342766620361e+00 - 2 -2.6293176067774748e-01 -1.8753559256825343e+00 -6.6074805412350757e-01 - 3 -2.3593857200361191e+02 9.7836073260611272e+01 8.4490010947326468e+01 - 4 -3.7637798569411851e-01 1.4515335713562016e-01 -2.8559897785164967e-01 - 6 1.0933366022646435e+02 -9.6549048092587924e+01 -1.2841653624074331e+02 - 7 4.9593739734408855e+00 -1.0982206357338827e+01 -4.0074341840062111e+01 - 19 2.3514081526937800e+00 -7.5579018716331670e-01 5.6642935667801204e+00 - 15 3.1593459896798887e-01 -2.5515203222240529e-01 -1.0797884994466638e+00 - 18 -1.6194608116032930e-01 4.5570024281493904e+00 -7.3322988040856369e+00 - 20 -2.8597532637256351e+00 -3.9142531545167625e+00 3.6472614532374061e+00 - 9 1.3998364906824199e+00 -6.8051265118796431e+00 5.7998551394435172e-01 + 24 -1.2476217506160352e+00 7.0412610417789230e+00 -3.7704986625434631e+00 + 25 5.3901862848597801e+00 -3.4508437671681635e-01 4.2395892090132064e+00 + 26 -4.6303631204520315e+00 -6.8134266068066900e+00 -1.0346794667680241e+00 27 -1.8378773182657191e+00 7.4880773687654925e+00 -2.6847264500512029e+00 28 6.6966605937639985e+00 -2.2313693477537879e+00 4.2842101037191496e+00 29 -4.4013595210884091e+00 -5.2116279982831486e+00 -1.6564229411980371e+00 - 16 5.1256243181143134e+01 -6.6172008507524183e+01 1.2070943382988711e+01 - 17 -1.7692905581269478e+01 1.6463320079069746e+01 3.6795635735036896e+01 - 1 3.2379539694040083e+01 8.3517527420396235e+01 3.0446322003427230e+01 - 5 -6.8204117043071300e-01 6.2446673118754414e-01 2.7379021833098716e-01 - 25 5.3901862848597801e+00 -3.4508437671681635e-01 4.2395892090132064e+00 - 24 -1.2476217506160352e+00 7.0412610417789230e+00 -3.7704986625434631e+00 - 26 -4.6303631204520315e+00 -6.8134266068066900e+00 -1.0346794667680241e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml index 96ed4e24f3..dcf683ad64 100644 --- a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 29 16:56:24 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:19 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 0 init_stress: ! |2- 2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02 init_forces: ! |2 - 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16 1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02 - 17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02 - 1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01 - 5 -5.9482314827521177e-01 3.6012564229132904e-01 7.9763541784878933e-01 - 25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01 - 24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01 - 26 2.5709355480930235e+01 3.9014887914531776e+01 2.6900053403817590e+00 run_vdwl: 88.9175999419531 run_coul: -138.787333288031 run_stress: ! |2- 3.0151851275109726e+02 2.8788003764456943e+02 3.5781730323314935e+02 -1.1135409996112588e+02 2.7888145964470993e+01 6.3524744479689346e+01 run_forces: ! |2 + 1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01 + 2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01 + 3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01 + 4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01 + 5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01 + 6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01 + 7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01 8 6.0588124647054942e+00 3.8680189169215584e-01 5.4478682186983576e+01 + 9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01 10 7.7897050228512299e+01 -9.2618565907995446e+01 -3.3771026542016330e+01 11 -1.2629054611570685e+00 7.5028580843540960e-01 -1.3737807401582940e+00 12 8.0971113295008710e+00 2.9619739555102487e+00 -1.5156612407719772e+00 13 1.8419778641790938e-01 -2.0876409352990058e-01 -6.8918587781582497e-02 14 -1.6166592074637764e+00 4.9899997991549006e-01 -6.1017936467869205e-01 + 15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01 + 16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01 + 17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01 + 18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00 + 19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00 + 20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00 21 -8.7234762888499251e+00 -1.1111049866840020e+01 2.6611632047652662e+01 22 -1.6222512975167248e+01 -3.2059138553395936e+00 -2.1059186457983976e+01 23 2.4430942281728669e+01 1.3064470763019658e+01 -4.9657856238936882e+00 - 2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01 - 3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01 - 4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01 - 6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01 - 7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01 - 19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00 - 15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01 - 18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00 - 20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00 - 9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01 + 24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01 + 25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01 + 26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00 27 4.5128227256949884e+00 -2.5732727186368709e+01 9.1700664328635781e+00 28 -2.2899233533808879e+01 7.5797252783122557e+00 -1.4962456949477756e+01 29 1.9459740013730769e+01 1.8390473706846340e+01 6.1473000534842477e+00 - 16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01 - 17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01 - 1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01 - 5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01 - 25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01 - 24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01 - 26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml index 878b8e4cc7..00bc310163 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 17:09:12 202 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 7.5e-13 prerequisites: ! | atom full @@ -43,67 +43,67 @@ init_coul: 225.821815126925 init_stress: ! |2- 5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02 init_forces: ! |2 + 1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01 + 2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01 + 3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01 + 4 -6.6290078829733745e-01 1.7069498108397532e-01 -6.5698974844320646e-01 + 5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01 + 6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02 + 7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02 8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02 + 9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01 10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01 11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00 12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00 13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01 14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01 + 15 3.2883564820812672e-01 4.2874288932750715e-01 -7.8340375997477496e-01 + 16 1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02 + 17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966459e+02 + 18 3.5910667886316144e-01 4.7762805533526835e+00 -7.8633657965049659e+00 + 19 1.9899962970618248e+00 -7.2139551998620521e-01 5.5216058955830674e+00 + 20 -2.9130824841870520e+00 -3.9872076040781708e+00 4.1253374345150986e+00 21 -1.5875835643064573e+01 -1.5889863208570942e+01 4.7172258432278930e+01 22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01 23 4.0477622003880207e+01 2.3373134480751212e+01 -1.0495870801503438e+01 - 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16 3.4214015839121672e+01 -2.8191470216648039e+01 -7.6737915466954263e+01 - 17 -3.4009785374980900e+01 2.8847636510026227e+01 7.7410681470074508e+01 - 1 5.1280232738595588e+00 4.7497083333751377e+01 4.7207507633508961e+01 - 5 -7.5185963468190198e-01 3.7240533102585693e-01 8.4489581899975552e-01 - 25 -2.5722474282894748e+01 1.5860619601688897e+00 -2.1000349201418295e+01 - 24 8.1932098112220579e+00 -2.7824981451273331e+01 1.6895024121350271e+01 - 26 1.6906584472297784e+01 2.5988679456562966e+01 3.4371702387023735e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml index 47ac6abb6f..31d54fd004 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 17:09:16 202 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 5e-12 prerequisites: ! | atom full @@ -43,67 +43,67 @@ init_coul: 225.821851347828 init_stress: ! |2- 5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02 init_forces: ! |2 + 1 -3.0654541322175968e+00 6.6615863677171617e+01 8.2943971924222254e+01 + 2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01 + 3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01 + 4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01 + 5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01 + 6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02 + 7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02 8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02 + 9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01 10 1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01 11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00 12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00 13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01 14 -1.3123790631110117e+00 4.0626403937555045e-01 -7.3662725812128549e-01 + 15 3.2883559728278194e-01 4.2874259749687393e-01 -7.8340316469885862e-01 + 16 1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02 + 17 -1.1537978278388316e+02 8.4825361961770099e+01 2.9365401989722858e+02 + 18 3.5910722977056597e-01 4.7762805084795117e+00 -7.8633666628226111e+00 + 19 1.9899942949153411e+00 -7.2139693846497077e-01 5.5216057638120377e+00 + 20 -2.9130806625761494e+00 -3.9872064081602967e+00 4.1253385233400710e+00 21 -1.5875836014985955e+01 -1.5889862643744696e+01 4.7172259002528357e+01 22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01 23 4.0477625196492205e+01 2.3373135655738206e+01 -1.0495869916757165e+01 - 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16 3.4214016589614211e+01 -2.8191470627142657e+01 -7.6737915428339093e+01 - 17 -3.4009785880008764e+01 2.8847638686563727e+01 7.7410680077600475e+01 - 1 5.1280215043131987e+00 4.7497083318141257e+01 4.7207506076282677e+01 - 5 -7.5185946215991617e-01 3.7240620371666983e-01 8.4489606238073323e-01 - 25 -2.5722475501144746e+01 1.5860605449071223e+00 -2.1000349420565563e+01 - 24 8.1932100263784342e+00 -2.7824980073290487e+01 1.6895023389689289e+01 - 26 1.6906586232236457e+01 2.5988680146207475e+01 3.4371717443579688e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-table.yaml b/unittest/force-styles/tests/mol-pair-table.yaml index 0627e544a6..7418352c07 100644 --- a/unittest/force-styles/tests/mol-pair-table.yaml +++ b/unittest/force-styles/tests/mol-pair-table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2020 -date_generated: Tue Jun 2 17:07:52 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -32,67 +32,67 @@ init_coul: 0 init_stress: ! |2- 2.2090340377185967e+03 2.2244453255747117e+03 4.7288126624664974e+03 -7.6403326905269398e+02 2.8082113929050504e+01 6.7633740837364439e+02 init_forces: ! |2 - 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21 -9.8223704263420135e+00 -1.1937831142654984e+01 3.8747486275879332e+01 - 22 -1.8260879394786041e+01 -4.4231132834754163e+00 -2.9364817699370402e+01 - 23 2.8071936064676528e+01 1.6373759184425133e+01 -9.3702350107338450e+00 - 19 2.5604832046069535e-04 -2.4189898030892005e-04 1.6743691237745819e-03 - 18 -1.8054106711718410e-02 -3.1568964918282955e-02 2.9599553823736552e-02 - 20 -8.8390456832979493e-04 -9.1401459749508313e-04 3.6013486968785625e-04 - 28 -2.5002749675394742e+01 1.1546639020795190e+01 -1.6860888288423549e+01 + 1 1.3092386727121557e+01 8.0975258006863527e+01 6.0162717183582615e+01 + 2 1.8402173670762625e+01 1.3899059683375182e+01 -2.2581973215530972e+01 + 3 -2.5170415829369691e+02 1.0807957243252388e+02 8.7902068634117185e+01 4 -8.7521679338772564e+00 3.2350894298919783e+00 -6.3183019964749780e+00 + 5 -1.7372909950509312e+00 -2.5663073053399832e+00 1.0327280945285382e+01 + 6 1.2021318256369948e+02 -1.0159989935597440e+02 -1.4455046866801038e+02 + 7 3.7064970613492512e+00 -1.0481522858827926e+01 -4.1617502928655071e+01 + 8 -1.9012552812922401e+01 1.9341369900133493e+01 5.6061660162509632e+01 + 9 1.1002966844626583e+01 1.2955046425976752e+01 4.8964009756379951e+01 10 6.3968310015089294e+01 -7.5154164336910185e+01 -7.5921779563234097e+01 11 -6.3974181801433527e+00 -8.2015044886741890e+00 -1.6623131445951760e+01 12 1.4375970778558539e+01 1.2183815698169100e+01 -8.2849268567516905e+00 + 13 7.4327969687776196e+00 -2.8316539598264616e+00 -1.0441307986265116e-01 14 -2.8220099744921270e+00 4.4312152330104282e-01 -7.1784838499077441e+00 - 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16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 - 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 - 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 - 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 - 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 - 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 - 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml index ef7e77cd18..6dd612151f 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 5 May 2020 -date_generated: Sun May 31 08:37:58 202 +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:20 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -31,67 +31,67 @@ init_coul: 220.904588455609 init_stress: ! |- -3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00 init_forces: ! |2 + 1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00 + 7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00 8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00 + 17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00 + 18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 - 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