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---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 5e-13
skip_tests:
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: ! |
k2 1
k3 1
k4 1
k5 1
k6 1
theta0 1
natoms: 29
init_energy: 46.44080287964778
init_stress: ! |2-
1.1893137300688339e+02 -8.8292852846966298e+01 -1.8830369346769484e+00 1.1299640161336652e+02 -8.5357507162236566e+00 7.6984154056027361e+00
init_forces: ! |2
1 4.9843888867383015e+01 3.0919808206030872e+00 -3.5311373179346624e+01
2 -7.6547138150424920e-01 -6.1978353410493758e+00 -4.9838177318164902e+00
3 -2.0133026476712857e+01 6.1564484240393746e+01 5.8546474701306124e+01
4 -1.1800938660819003e+01 -2.7342192898717560e+01 3.6024657641736915e+00
5 -3.5755844374603534e+01 -5.0659575042462826e+01 -1.9085218337836995e+01
6 5.0735338623572602e+01 -1.5634063045804170e+01 -3.6453557303514508e+01
7 -1.8030037186030640e+01 1.7008949856719717e+01 1.5544953754976154e+00
8 -1.5631909549634852e+01 -2.1569309751931709e+01 7.4640481484122134e+01
9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
10 4.9396801101822838e+00 3.2889776085852553e+01 -5.8999793708728539e+01
11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305595e+00
12 1.3803472075865866e+01 6.4452957521954453e+00 -2.7233422277061791e+01
13 3.5360433418054760e-01 9.1397190361996983e-01 4.4753960144003520e+00
14 9.6170274864468333e+00 -1.2052366363084626e+01 -3.9493583144003184e+00
15 6.4860666434559757e+00 -7.3468740092959797e+00 2.2291260899220639e+01
16 -2.1230180699865731e+00 1.3874295634189869e+01 6.8398950350932370e+00
17 3.6034623942755939e+00 -4.9831323377644505e+00 3.0333746639811157e+00
18 8.4504245006193024e-01 5.5042292843059997e+00 -2.1046811143440969e+01
19 -6.5342340222655615e+00 -7.9348301476146830e+00 8.7785873472291005e+00
20 5.6891915722036313e+00 2.4306008633086833e+00 1.2268223796211871e+01
21 7.8687833650945063e+00 9.2247809170079869e+00 -2.6147402645985579e+01
22 -1.3528171195048865e+01 -8.9511445243295782e+00 8.6148781007624180e+00
23 5.6593878299543583e+00 -2.7363639267840956e-01 1.7532524545223161e+01
24 -4.3228091005957916e+00 1.8218035729055067e+01 -1.0563459155791243e+01
25 -4.1518972082627981e+00 -1.2576945109768713e+01 1.7476216055126050e+00
26 8.4747063088585897e+00 -5.6410906192863539e+00 8.8158375502786370e+00
27 -1.9941459528172620e+00 1.7618140997642467e+01 -5.9162802759053807e+00
28 -4.8714180491026253e+00 -1.0506429970796431e+01 1.3714179556379275e-01
29 6.8655640019198874e+00 -7.1117110268460362e+00 5.7791384803415884e+00
run_energy: 46.042452328054594
run_stress: ! |2-
1.1725078883087188e+02 -8.7852531332776451e+01 -1.2782508811996294e+00 1.1164371026778038e+02 -9.3237176305935101e+00 6.5885234111489037e+00
run_forces: ! |2
1 4.9310604335655675e+01 3.4199456337672629e+00 -3.4718316191911057e+01
2 -8.0299317271452653e-01 -6.5454081333117946e+00 -5.2864006747626835e+00
3 -1.9345060126536413e+01 6.1006753750400385e+01 5.7988403049659354e+01
4 -1.1820957153105855e+01 -2.6960422682106511e+01 3.9253092142830441e+00
5 -3.5904516097808234e+01 -5.0433344031821257e+01 -1.9146190690682918e+01
6 5.0729808044888529e+01 -1.5704289267936559e+01 -3.6492333161602460e+01
7 -1.8043506480508533e+01 1.7038390298430201e+01 1.5517454554100727e+00
8 -1.5551557230614433e+01 -2.1587186230569756e+01 7.4584717878493237e+01
9 -1.4632477702925939e+01 1.7116769814092336e+01 3.5369096257061590e+00
10 5.0161578855418476e+00 3.2653366582115964e+01 -5.8914707964769271e+01
11 -2.0525187366514270e+01 -7.0595502886286194e+00 7.4984902661515953e+00
12 1.3522823846822874e+01 6.2519930281569565e+00 -2.6686365074578760e+01
13 3.0043118312383787e-01 7.8431307047189580e-01 4.5328641811452268e+00
14 9.6739544192179032e+00 -1.1603985265483175e+01 -3.9204779603734159e+00
15 6.5345389143893629e+00 -7.2391722622226151e+00 2.1740132205563661e+01
16 -2.0494503520587024e+00 1.3825967887607865e+01 6.7882109957643282e+00
17 3.5873870531468612e+00 -4.9641419029625649e+00 3.0180088465038741e+00
18 7.9531229968056660e-01 5.2629626038099619e+00 -2.0172278856982462e+01
19 -6.1997998900621516e+00 -7.5645532403308184e+00 8.4605117488474235e+00
20 5.4044875903815850e+00 2.3015906365208560e+00 1.1711767108135039e+01
21 7.6462488915955644e+00 8.9238353733854758e+00 -2.5489456437353780e+01
22 -1.3116042308945500e+01 -8.6583243315139331e+00 8.4434007553408730e+00
23 5.4697934173499361e+00 -2.6551104187154317e-01 1.7046055682012906e+01
24 -4.2497081893768822e+00 1.7742951160853970e+01 -1.0303002500248244e+01
25 -3.9777181560986214e+00 -1.2246864045350190e+01 1.7323644544198307e+00
26 8.2274263454755037e+00 -5.4960871155037818e+00 8.5706380458284137e+00
27 -2.0048516561480003e+00 1.7446299534047537e+01 -5.8315780776594144e+00
28 -4.7894277563898440e+00 -1.0406054767803441e+01 1.3027326650644755e-01
29 6.7942794125378443e+00 -7.0402447662440961e+00 5.7013048111529665e+00
...
|
