95 lines
5.5 KiB
YAML
95 lines
5.5 KiB
YAML
---
|
|
lammps_version: 14 Dec 2021
|
|
date_generated: Tue Dec 21 11:26:44 2021
|
|
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 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_energy: 46.440802879647805
|
|
init_stress: ! |2-
|
|
1.1893137300688346e+02 -8.8292852846966269e+01 -1.8830369346769591e+00 1.1299640161336661e+02 -8.5357507162235464e+00 7.6984154056027378e+00
|
|
init_forces: ! |2
|
|
1 4.9843888867383036e+01 3.0919808206030721e+00 -3.5311373179346681e+01
|
|
2 -7.6547138150424543e-01 -6.1978353410493483e+00 -4.9838177318164663e+00
|
|
3 -2.0133026476712903e+01 6.1564484240393824e+01 5.8546474701306153e+01
|
|
4 -1.1800938660819003e+01 -2.7342192898717585e+01 3.6024657641736728e+00
|
|
5 -3.5755844374603512e+01 -5.0659575042462862e+01 -1.9085218337836995e+01
|
|
6 5.0735338623572588e+01 -1.5634063045804186e+01 -3.6453557303514501e+01
|
|
7 -1.8030037186030640e+01 1.7008949856719713e+01 1.5544953754976136e+00
|
|
8 -1.5631909549634866e+01 -2.1569309751931716e+01 7.4640481484122148e+01
|
|
9 -1.4606116746275049e+01 1.7088845087132935e+01 3.5265010989798080e+00
|
|
10 4.9396801101823433e+00 3.2889776085852560e+01 -5.8999793708728561e+01
|
|
11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305604e+00
|
|
12 1.3803472075865960e+01 6.4452957521954772e+00 -2.7233422277061912e+01
|
|
13 3.5360433418053783e-01 9.1397190361994329e-01 4.4753960144004115e+00
|
|
14 9.6170274864467693e+00 -1.2052366363084635e+01 -3.9493583144003042e+00
|
|
15 6.4860666434559526e+00 -7.3468740092959814e+00 2.2291260899220667e+01
|
|
16 -2.1230180699866263e+00 1.3874295634189895e+01 6.8398950350932433e+00
|
|
17 3.6034623942756108e+00 -4.9831323377644736e+00 3.0333746639811334e+00
|
|
18 8.4504245006193557e-01 5.5042292843060157e+00 -2.1046811143441026e+01
|
|
19 -6.5342340222655810e+00 -7.9348301476147052e+00 8.7785873472291236e+00
|
|
20 5.6891915722036455e+00 2.4306008633086891e+00 1.2268223796211903e+01
|
|
21 7.8687833650945196e+00 9.2247809170080028e+00 -2.6147402645985622e+01
|
|
22 -1.3528171195048888e+01 -8.9511445243295924e+00 8.6148781007624322e+00
|
|
23 5.6593878299543681e+00 -2.7363639267841045e-01 1.7532524545223190e+01
|
|
24 -4.3228091005958014e+00 1.8218035729055110e+01 -1.0563459155791266e+01
|
|
25 -4.1518972082628096e+00 -1.2576945109768744e+01 1.7476216055126070e+00
|
|
26 8.4747063088586110e+00 -5.6410906192863681e+00 8.8158375502786583e+00
|
|
27 -1.9941459528172638e+00 1.7618140997642513e+01 -5.9162802759053958e+00
|
|
28 -4.8714180491026431e+00 -1.0506429970796459e+01 1.3714179556379100e-01
|
|
29 6.8655640019199069e+00 -7.1117110268460557e+00 5.7791384803416053e+00
|
|
run_energy: 46.04245232805462
|
|
run_stress: ! |2-
|
|
1.1725078883087194e+02 -8.7852531332776422e+01 -1.2782508811995987e+00 1.1164371026778049e+02 -9.3237176305934248e+00 6.5885234111489295e+00
|
|
run_forces: ! |2
|
|
1 4.9310604335655682e+01 3.4199456337672487e+00 -3.4718316191911107e+01
|
|
2 -8.0299317271452264e-01 -6.5454081333117653e+00 -5.2864006747626604e+00
|
|
3 -1.9345060126536442e+01 6.1006753750400470e+01 5.7988403049659411e+01
|
|
4 -1.1820957153105841e+01 -2.6960422682106536e+01 3.9253092142830135e+00
|
|
5 -3.5904516097808205e+01 -5.0433344031821314e+01 -1.9146190690682918e+01
|
|
6 5.0729808044888514e+01 -1.5704289267936588e+01 -3.6492333161602460e+01
|
|
7 -1.8043506480508537e+01 1.7038390298430201e+01 1.5517454554100727e+00
|
|
8 -1.5551557230614444e+01 -2.1587186230569777e+01 7.4584717878493251e+01
|
|
9 -1.4632477702925939e+01 1.7116769814092336e+01 3.5369096257061594e+00
|
|
10 5.0161578855418893e+00 3.2653366582115979e+01 -5.8914707964769292e+01
|
|
11 -2.0525187366514267e+01 -7.0595502886286221e+00 7.4984902661515953e+00
|
|
12 1.3522823846822945e+01 6.2519930281569955e+00 -2.6686365074578834e+01
|
|
13 3.0043118312382699e-01 7.8431307047186760e-01 4.5328641811452499e+00
|
|
14 9.6739544192178748e+00 -1.1603985265483198e+01 -3.9204779603734119e+00
|
|
15 6.5345389143893406e+00 -7.2391722622226151e+00 2.1740132205563690e+01
|
|
16 -2.0494503520587521e+00 1.3825967887607892e+01 6.7882109957643362e+00
|
|
17 3.5873870531468781e+00 -4.9641419029625879e+00 3.0180088465038910e+00
|
|
18 7.9531229968056927e-01 5.2629626038099762e+00 -2.0172278856982508e+01
|
|
19 -6.1997998900621667e+00 -7.5645532403308380e+00 8.4605117488474431e+00
|
|
20 5.4044875903815974e+00 2.3015906365208618e+00 1.1711767108135064e+01
|
|
21 7.6462488915955822e+00 8.9238353733854954e+00 -2.5489456437353834e+01
|
|
22 -1.3116042308945529e+01 -8.6583243315139509e+00 8.4434007553408890e+00
|
|
23 5.4697934173499467e+00 -2.6551104187154384e-01 1.7046055682012945e+01
|
|
24 -4.2497081893768893e+00 1.7742951160854016e+01 -1.0303002500248269e+01
|
|
25 -3.9777181560986339e+00 -1.2246864045350220e+01 1.7323644544198329e+00
|
|
26 8.2274263454755232e+00 -5.4960871155037951e+00 8.5706380458284350e+00
|
|
27 -2.0048516561480048e+00 1.7446299534047586e+01 -5.8315780776594286e+00
|
|
28 -4.7894277563898591e+00 -1.0406054767803472e+01 1.3027326650644638e-01
|
|
29 6.7942794125378638e+00 -7.0402447662441157e+00 5.7013048111529825e+00
|
|
...
|