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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle class2/p6
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: class2/p6
angle_coeff: ! |
1 110.1 75.0 5.2 1.0 0.06 0.002
2 111.0 45.0 2.0 0.5 0.05 0.001
3 120.0 50.0 3.0 1.1 0.07 0.003
4 108.5 90.0 4.0 0.1 0.04 0.0
* 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 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 45.6314933281677
init_stress: ! |2-
1.0380655176146676e+02 -8.5598294304263064e+01 1.0547225768036466e+01 9.3533997442530364e+01 -3.0452940351933286e+01 1.6213985364060581e+00
init_forces: ! |2
1 4.7202230480286389e+01 9.2446782757168187e+00 -2.1892853730746999e+01
2 -1.7062799943363052e+00 -1.3815333539761312e+01 -1.1109218053986531e+01
3 -1.0819442137600213e+01 4.2755643579721394e+01 4.0131978148937094e+01
4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01
5 -4.1996775288710346e+01 -4.1451276926607676e+01 -1.7536151963373857e+01
6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00
8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01
9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
10 -9.2183983294618113e+00 2.5308833813269253e+01 -6.6220570658369525e+01
11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305595e+00
12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00
13 3.1055913097859387e+00 8.1431291943766304e+00 -1.2597770427903630e+00
14 1.6321556949530429e+01 -6.4737931388148002e+00 -6.0969371866598330e+00
15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01
16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00
17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01
18 4.7908727278798890e-01 1.6800089017685975e+00 -5.5268872325673071e+00
19 -2.0533806022955563e+00 -2.3525963295672470e+00 2.1320669593942201e+00
20 1.5742933295075674e+00 6.7258742779864933e-01 3.3948202731730870e+00
21 3.9487365123920992e+00 4.3175299645965515e+00 -1.1481914586060395e+01
22 -6.5477065825321601e+00 -4.1918674696340856e+00 3.4304242277121375e+00
23 2.5989700701400609e+00 -1.2566249496246562e-01 8.0514903583482571e+00
24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00
25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01
26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00
27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01
28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01
run_energy: 45.4458285940593
run_stress: ! |2-
1.0224054425179162e+02 -8.5151354715203126e+01 1.1081280882090672e+01 9.2245389115064398e+01 -3.1084294543117402e+01 5.2530572051471558e-01
run_forces: ! |2
1 4.6697063144899758e+01 9.5464292184313084e+00 -2.1329615486413495e+01
2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01
3 -1.0106423829890657e+01 4.2276216760085092e+01 3.9655618981253937e+01
4 -1.6122153804166530e+01 -2.0098535935851185e+01 1.2653292967815302e+01
5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01
6 5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01
7 -1.8067710814224181e+01 1.7005356519278848e+01 1.5568722867815019e+00
8 -1.0458368774535296e+01 -1.5609267760781632e+01 8.4230369919214809e+01
9 -1.4631291097137083e+01 1.7116505329041448e+01 3.5366441447941890e+00
10 -9.1083165882262076e+00 2.5081593622661249e+01 -6.6121298210985884e+01
11 -2.0530357257878578e+01 -7.0564447871249403e+00 7.4970247183653580e+00
12 -4.5873997835014801e-01 -6.7403152848189372e+00 -7.3618095936615644e+00
13 3.0256572433426814e+00 7.9773984059331964e+00 -1.1599242567025270e+00
14 1.6325706512702343e+01 -6.0365250687180749e+00 -6.0596004500231722e+00
15 1.2032945183866531e+01 -4.6546995895395877e+00 1.4984301967909428e+01
16 9.4390297519529085e+00 9.1831355042234861e+00 6.8856259318712949e+00
17 -8.2574532229437936e-01 1.0508025317442151e+00 -2.2665954686757872e-01
18 4.1662989358421232e-01 1.4355996421935044e+00 -4.6916034993533247e+00
19 -1.7454971864999060e+00 -2.0016595685522596e+00 1.8125096096904596e+00
20 1.3288672929156937e+00 5.6605992635875502e-01 2.8790938896628648e+00
21 3.7257651397379274e+00 4.0481698601097618e+00 -1.0827748711362894e+01
22 -6.1593116505043302e+00 -3.9305093611054267e+00 3.2463350269770475e+00
23 2.4335465107664027e+00 -1.1766049900433539e-01 7.5814136843858462e+00
24 -7.6007402633523591e-01 4.2086622887143186e+00 -2.2508903023980524e+00
25 -1.2107922707762828e+00 -2.8924996458903025e+00 1.9797184221876996e-01
26 1.9708662971115187e+00 -1.3161626428240165e+00 2.0529184601792827e+00
27 -1.2690270602781828e-01 2.1785298361926788e+00 -6.5914069596767511e-01
28 -7.4337188319492098e-01 -1.2769741264135199e+00 -7.1075298663885261e-02
29 8.7027458922273926e-01 -9.0155570977915866e-01 7.3021599463156039e-01
...
|
