forked from lijiext/lammps
update bond/angle yaml files for changed equilibrium keyword syntax
This commit is contained in:
Axel Kohlmeyer
parent
1042e16423
commit
bd4d4bc015
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:02:50 202
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date_generated: Sat May 30 17:49:19 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -14,7 +14,7 @@ angle_coeff: ! |
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2 46.1 111.3 0.0 0.000
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3 40.0 120.0 35.0 2.410
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4 33.0 108.5 30.0 2.163
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equilibrium: 1.92161 1.94255 2.0944 1.89368
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equilibrium: 4 1.92161 1.94255 2.0944 1.89368
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extract: ! ""
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natoms: 29
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init_energy: 85.4248638845977
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@ -0,0 +1,93 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 17:49:19 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle class2
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: class2
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angle_coeff: ! |
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1 110.1 75.0 5.2 1.0
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2 111.0 45.0 2.0 0.5
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3 120.0 50.0 3.0 1.1
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4 108.5 90.0 4.0 0.1
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* bb 0.0 1.0 1.0
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2 bb 10.0 1.5 1.5
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3 bb 15.0 1.2 1.2
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* ba 0.0 0.0 1.5 1.5
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1 ba 20.0 0.0 1.5 1.5
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3 ba 10.0 10.0 1.5 1.5
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4 ba 0.0 20.0 1.5 1.5
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equilibrium: 4 1.92161 1.93732 2.0944 1.89368
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extract: ! ""
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natoms: 29
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init_energy: 45.6315872862689
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init_stress: ! |2-
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1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00
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init_forces: ! |2
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21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
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22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
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23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
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19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
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18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
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20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
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28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
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4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01
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10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01
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11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
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12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00
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14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00
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3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
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6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
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7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
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15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01
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8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
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9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
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16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00
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17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01
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5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
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13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
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2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
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1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
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27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
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29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
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24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00
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25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01
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26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00
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run_energy: 34.7710094271953
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run_stress: ! |2-
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8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
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run_forces: ! |2
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21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00
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22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01
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23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00
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19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00
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18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00
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20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
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28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
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4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01
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10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01
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11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00
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12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00
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14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00
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3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01
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6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
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7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00
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15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00
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8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01
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9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00
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16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00
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17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01
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5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
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13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01
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2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01
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1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01
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27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01
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29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
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24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01
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25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02
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26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01
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...
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:02:43 202
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date_generated: Sat May 30 17:49:20 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -14,7 +14,7 @@ angle_coeff: ! |
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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equilibrium: 1.92161 1.93732 2.0944 1.89368
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equilibrium: 4 1.92161 1.93732 2.0944 1.89368
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extract: ! ""
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natoms: 29
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init_energy: 41.530817896491
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:02:55 202
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date_generated: Sat May 30 17:49:20 202
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epsilon: 1e-14
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prerequisites: ! |
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atom full
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@ -14,7 +14,7 @@ angle_coeff: ! |
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2 111
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3 120
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4 108.5
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equilibrium: 1.92161 1.93732 2.0944 1.89368
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equilibrium: 4 1.92161 1.93732 2.0944 1.89368
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extract: ! ""
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natoms: 29
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init_energy: 0
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:04:42 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 1e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 1.3 299.67 -501.77 679.81
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4 1.2 345.00 -691.89 844.60
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5 0.97 532.50 -1282.90 2004.76
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equilibrium: 1.42 1.1 1.3 1.2 0.97
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equilibrium: 5 1.42 1.1 1.3 1.2 0.97
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extract: ! |
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r0 1
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natoms: 29
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:19:53 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3
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4 650.0 1.2
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5 450.0 1.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! |
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kappa 1
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r0 1
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:04:14 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3
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4 650.0 1.2
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5 450.0 1.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! |
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kappa 1
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r0 1
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:25:16 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3 0.3
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4 650.0 1.2 0.2
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5 450.0 1.0 0.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: -9395.51998238922
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:26:49 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3 0.3
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4 650.0 1.2 0.2
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5 450.0 1.0 0.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 0
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:04:30 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -16,7 +16,7 @@ bond_coeff: ! |
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3 morse 7000.0 0.2 1.3
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4 harmonic 650.0 1.2
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5 harmonic 450.0 1.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 4.63957309438403
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:31:07 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3
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4 650.0 1.2
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5 450.0 1.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 4.24726500827314
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Thu May 28 22:04:25 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 7000.0 0.2 1.3
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4 7500.0 0.4 1.2
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5 7000.0 0.3 1.0
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! |
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r0 1
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natoms: 29
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:32:43 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 350.0 1.3 2.0
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4 650.0 1.2 1.4
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5 450.0 1.0 1.1
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 1.94517280328209
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:42:23 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 ${input_dir}/bond_table.txt harmonic_3
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4 ${input_dir}/bond_table.txt harmonic_4
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5 ${input_dir}/bond_table.txt harmonic_5
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equilibrium: 1.5 1.1 1.3 1.2 1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 4.83475893645862
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 10:43:27 202
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date_generated: Sat May 30 17:49:16 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -15,7 +15,7 @@ bond_coeff: ! |
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3 ${input_dir}/bond_table.txt harmonic_3
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4 ${input_dir}/bond_table.txt harmonic_4
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||||
5 ${input_dir}/bond_table.txt harmonic_5
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
equilibrium: 5 1.5 1.1 1.3 1.2 1
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 4.78937402460107
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Thu May 28 22:03:25 202
|
||||
date_generated: Sat May 30 17:49:16 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -15,7 +15,7 @@ bond_coeff: ! |
|
|||
3 1.3
|
||||
4 1.2
|
||||
5 1.0
|
||||
equilibrium: 1.5 1.1 1.3 1.2 1
|
||||
equilibrium: 5 1.5 1.1 1.3 1.2 1
|
||||
extract: ! |
|
||||
r0 1
|
||||
natoms: 29
|
||||
|
|
|
|||
Loading…
Reference in New Issue