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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 cosine/shift
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/shift
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2039.67450933491
init_stress: ! |2-
2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01
init_forces: ! |2
1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00
2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00
3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01
4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00
5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00
6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00
7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01
9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01
11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00
12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00
13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02
14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00
15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00
16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00
17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01
18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00
19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01
20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01
21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00
22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00
23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00
24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01
25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01
26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01
27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01
28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03
29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01
run_energy: -2039.70992482657
run_stress: ! |2-
2.1884369028041654e+01 -2.1572961501206787e+01 -3.1140752683487311e-01 2.2503542416936284e+01 -7.1010323713779107e+00 -4.7667733522911088e-01
run_forces: ! |2
1 1.1729965327753137e+01 2.0309465039937580e+00 -7.8168433859928701e+00
2 -2.8690907669612709e-01 -2.3408248041288271e+00 -1.8904024405804718e+00
3 -1.2101426442110605e+00 1.3046396788632865e+01 1.2686743519179629e+01
4 -4.0157133068859814e+00 -6.0413285160058381e+00 3.2759732209847456e+00
5 -1.1151252245101732e+01 -1.1823031459598438e+01 -5.7477685275722523e+00
6 1.1679071554466891e+01 -2.3821371898106709e+00 -8.0647944259245286e+00
7 -4.0436333893393481e+00 3.6085568466645626e+00 -8.8345495489791315e-01
8 -1.5720501682987593e+00 -6.2490866494297839e+00 2.0322570400660446e+01
9 -3.8773847073482228e+00 4.0321707581531978e+00 -1.0092426030683344e-01
10 2.4950309915282380e+00 1.0243563370421830e+01 -1.6323226863812724e+01
11 -5.0617993614350532e+00 -1.5865646155492252e+00 2.2134628805825742e+00
12 -2.7804616399817279e+00 -2.7173413351634137e+00 -2.3083882598042527e+00
13 7.0406551139329654e-01 1.7891407686069014e+00 5.4902670417189547e-04
14 3.8087054855508367e+00 -2.2550805601207946e+00 -1.6425772767430766e+00
15 3.1066662537207543e+00 -1.5209649073879441e+00 4.4863450259424873e+00
16 1.1276701136726819e-01 2.6604669761898063e+00 1.5256867664836677e+00
17 3.6307440351759024e-01 -4.9488197546798240e-01 2.6704955509720335e-01
18 3.5594731651478362e-02 3.5754617568109615e-01 -1.4452916048513413e+00
19 -4.1631944226432277e-01 -5.1973422661521229e-01 6.2046682525295860e-01
20 3.8072471061284441e-01 1.6218805093411612e-01 8.2482477959838274e-01
21 8.0768041329109708e-01 1.0039868270307482e+00 -3.0180050986490530e+00
22 -1.4333942307717482e+00 -9.7380588406119384e-01 1.0690540006512608e+00
23 6.2571381748065114e-01 -3.0180942969554370e-02 1.9489510979977922e+00
24 -2.9230035828102291e-01 1.1346982111179227e+00 -6.7487214093654868e-01
25 -2.3240045404791115e-01 -7.8432477795012601e-01 1.2833716322204347e-01
26 5.2470081232893406e-01 -3.5037343316779668e-01 5.4653497771450521e-01
27 -6.7185578265576251e-02 5.4718630412637759e-01 -1.8531032411402357e-01
28 -1.4519928493983825e-01 -3.2717363264043392e-01 7.1075012480917785e-03
29 2.1238486320541450e-01 -2.2001267148594361e-01 1.7820282286593178e-01
...
|
