Loading unittest/force-styles/tests/angle-charmm.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:50 202 date_generated: Sat May 30 17:49:19 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ 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: 1.92161 1.94255 2.0944 1.89368 equilibrium: 4 1.92161 1.94255 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 85.4248638845977 Loading unittest/force-styles/tests/angle-class2.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 17:49:19 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle class2 pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: class2 angle_coeff: ! | 1 110.1 75.0 5.2 1.0 2 111.0 45.0 2.0 0.5 3 120.0 50.0 3.0 1.1 4 108.5 90.0 4.0 0.1 * bb 0.0 1.0 1.0 2 bb 10.0 1.5 1.5 3 bb 15.0 1.2 1.2 * ba 0.0 0.0 1.5 1.5 1 ba 20.0 0.0 1.5 1.5 3 ba 10.0 10.0 1.5 1.5 4 ba 0.0 20.0 1.5 1.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 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 4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01 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 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 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 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 4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01 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 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 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 ... unittest/force-styles/tests/angle-harmonic.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:43 202 date_generated: Sat May 30 17:49:20 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 1.92161 1.93732 2.0944 1.89368 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 41.530817896491 Loading unittest/force-styles/tests/angle-zero.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:55 202 date_generated: Sat May 30 17:49:20 202 epsilon: 1e-14 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ angle_coeff: ! | 2 111 3 120 4 108.5 equilibrium: 1.92161 1.93732 2.0944 1.89368 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 0 Loading unittest/force-styles/tests/bond-class2.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:04:42 202 date_generated: Sat May 30 17:49:16 202 epsilon: 1e-13 prerequisites: ! | atom full Loading @@ -15,7 +15,7 @@ bond_coeff: ! | 3 1.3 299.67 -501.77 679.81 4 1.2 345.00 -691.89 844.60 5 0.97 532.50 -1282.90 2004.76 equilibrium: 1.42 1.1 1.3 1.2 0.97 equilibrium: 5 1.42 1.1 1.3 1.2 0.97 extract: ! | r0 1 natoms: 29 Loading Loading
unittest/force-styles/tests/angle-charmm.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:50 202 date_generated: Sat May 30 17:49:19 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ 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: 1.92161 1.94255 2.0944 1.89368 equilibrium: 4 1.92161 1.94255 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 85.4248638845977 Loading
unittest/force-styles/tests/angle-class2.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 17:49:19 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle class2 pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: class2 angle_coeff: ! | 1 110.1 75.0 5.2 1.0 2 111.0 45.0 2.0 0.5 3 120.0 50.0 3.0 1.1 4 108.5 90.0 4.0 0.1 * bb 0.0 1.0 1.0 2 bb 10.0 1.5 1.5 3 bb 15.0 1.2 1.2 * ba 0.0 0.0 1.5 1.5 1 ba 20.0 0.0 1.5 1.5 3 ba 10.0 10.0 1.5 1.5 4 ba 0.0 20.0 1.5 1.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 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 4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01 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 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 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 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 4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01 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 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 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 ...
unittest/force-styles/tests/angle-harmonic.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:43 202 date_generated: Sat May 30 17:49:20 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 1.92161 1.93732 2.0944 1.89368 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 41.530817896491 Loading
unittest/force-styles/tests/angle-zero.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:02:55 202 date_generated: Sat May 30 17:49:20 202 epsilon: 1e-14 prerequisites: ! | atom full Loading @@ -14,7 +14,7 @@ angle_coeff: ! | 2 111 3 120 4 108.5 equilibrium: 1.92161 1.93732 2.0944 1.89368 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 0 Loading
unittest/force-styles/tests/bond-class2.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 22:04:42 202 date_generated: Sat May 30 17:49:16 202 epsilon: 1e-13 prerequisites: ! | atom full Loading @@ -15,7 +15,7 @@ bond_coeff: ! | 3 1.3 299.67 -501.77 679.81 4 1.2 345.00 -691.89 844.60 5 0.97 532.50 -1282.90 2004.76 equilibrium: 1.42 1.1 1.3 1.2 0.97 equilibrium: 5 1.42 1.1 1.3 1.2 0.97 extract: ! | r0 1 natoms: 29 Loading
