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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/squared
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/squared
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 36.0116244857696
init_stress: ! |2-
8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00
init_forces: ! |2
1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01
2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00
3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01
4 -1.3446595520418755e+01 -2.2181069771530421e+01 1.0187597408474065e+01
5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01
6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01
7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00
8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01
9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01
10 1.2247520733235257e+01 4.1033325862807835e+01 -5.0764387285481298e+01
11 -1.9071008591398073e+01 -6.9550786949759864e+00 8.9310415097292459e+00
12 -9.1828648227777592e+00 -9.9772460049552834e+00 -8.2675858964899156e+00
13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01
14 1.4059070105311534e+01 -8.7509516574437978e+00 -6.1079079436202699e+00
15 1.1315677074901217e+01 -5.6933727403424861e+00 1.6802631741136203e+01
16 7.2828609161904678e-01 8.8805455458996914e+00 4.5572456695616639e+00
17 1.3295389605285770e+00 -1.8107091889879334e+00 9.7708980760073227e-01
18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00
19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00
20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00
21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01
22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00
23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00
24 -1.1665841097451561e+00 4.5345815666033644e+00 -2.6997159303819025e+00
25 -9.3576753186569328e-01 -3.1351754170904935e+00 5.1273860390755299e-01
26 2.1023516416108494e+00 -1.3994061495128705e+00 2.1869773264743495e+00
27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01
28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02
29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01
run_energy: 35.7964731709877
run_stress: ! |2-
8.1386079163985897e+01 -6.7672385446129056e+01 -1.3713693717856859e+01 7.5931272732679375e+01 -2.6246397151461188e+01 -5.8523230432862601e+00
run_forces: ! |2
1 3.9504298737934299e+01 9.0362064390205923e+00 -3.1339457751434480e+01
2 -1.0002265079899280e+00 -8.1563440981107718e+00 -6.5866597501694137e+00
3 -2.9707237672744302e-01 5.2915623881067980e+01 5.1462135248962241e+01
4 -1.3474759165646581e+01 -2.1796354081389847e+01 1.0404041775592727e+01
5 -3.9969510582025805e+01 -4.7883964205194445e+01 -2.2295653940762463e+01
6 3.5513144692452883e+01 -5.2230478544001331e+00 -1.9967331414759983e+01
7 -1.3141080293140208e+01 1.1737017796016362e+01 -2.8719233967504918e+00
8 -7.5072163530686016e+00 -2.7612742492512091e+01 5.5531252764148959e+01
9 -1.3496615614426194e+01 1.3939678288256896e+01 -3.3102772174179584e-01
10 1.2306280437647038e+01 4.0751132927235759e+01 -5.0707025556664895e+01
11 -1.9057013299568268e+01 -6.9239381290868431e+00 8.9185294031013740e+00
12 -9.2656690702987667e+00 -1.0263709057962135e+01 -7.8624630945648750e+00
13 2.4489502984114528e+00 6.2284887545653573e+00 -8.8034212951717095e-02
14 1.4050613823675080e+01 -8.2707042101779802e+00 -6.0540825820707997e+00
15 1.1284464526661036e+01 -5.5287408576449808e+00 1.6299463854690750e+01
16 7.8869229788968109e-01 8.8407924519403771e+00 4.5226970079595503e+00
17 1.3127184482203083e+00 -1.7893955516240998e+00 9.6553936741530322e-01
18 1.2694956105094679e-01 1.2751722153999723e+00 -5.1545565105565174e+00
19 -1.4846968851065028e+00 -1.8535321439652668e+00 2.2128825320928631e+00
20 1.3577473240555560e+00 5.7835992856529450e-01 2.9416739784636539e+00
21 2.9244787860493995e+00 3.6352659652262287e+00 -1.0927678024393749e+01
22 -5.1895978704720935e+00 -3.5257644330904849e+00 3.8710622844172722e+00
23 2.2651190844226941e+00 -1.0950153213574376e-01 7.0566157399764782e+00
24 -1.0411087961103460e+00 4.0415481427544702e+00 -2.4037464775633905e+00
25 -8.2768762397509377e-01 -2.7935515297939277e+00 4.5714842187279736e-01
26 1.8687964200854397e+00 -1.2479966129605424e+00 1.9465980556905931e+00
27 -2.3770330946966578e-01 1.9359478428067436e+00 -6.5562900876955288e-01
28 -5.1370135722491139e-01 -1.1575378709264035e+00 2.5153324043681036e-02
29 7.5140466669457717e-01 -7.7840997188034011e-01 6.3047568472587190e-01
...
|
