92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:52 2022
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epsilon: 7.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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angle quartic
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: quartic
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angle_coeff: ! |
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1 110.1 75.0 10.0 -2.0
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2 111.0 45.0 -5.0 2.0
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3 120.0 50.0 -9.5 -1.5
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4 108.5 100.0 5.0 -2.0
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! |
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k2 1
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k3 1
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k4 1
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theta0 1
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natoms: 29
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init_energy: 41.0458477552901
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init_stress: ! |2-
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8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
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init_forces: ! |2
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1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
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2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00
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3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01
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4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01
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5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01
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6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01
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7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00
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8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01
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9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01
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10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01
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11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00
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12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00
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13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01
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14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00
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15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01
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16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00
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17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00
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18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
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19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
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20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
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21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
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22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
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23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00
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24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00
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25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01
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26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00
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27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01
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28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
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29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
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run_energy: 40.807032856515114
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run_stress: ! |2-
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8.7762099497944007e+01 -8.3994526348801116e+01 -3.7675731491429025e+00 9.0047666438661253e+01 -2.6521811185253604e+01 -2.8086171333623424e+00
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run_forces: ! |2
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1 4.7475164277645312e+01 7.8777709131723412e+00 -3.0915658364290962e+01
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2 -1.1559109334446465e+00 -9.4226195618654938e+00 -7.6093447951764386e+00
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3 -5.7576614222332116e+00 5.1216995191819414e+01 4.9794862083462384e+01
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4 -1.6226175053866950e+01 -2.4066925411614598e+01 1.3383864764060526e+01
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5 -4.4670869097542578e+01 -4.6570043115854503e+01 -2.2821540309954109e+01
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6 4.7589352268086508e+01 -8.9553632330618171e+00 -3.0865638031458829e+01
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7 -1.6704198591654183e+01 1.4913238577202083e+01 -3.6486717563951263e+00
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8 -5.5192207861136726e+00 -2.4488649768845629e+01 7.7752724928288529e+01
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9 -1.5576671305984533e+01 1.6166418360644251e+01 -4.0165266020600487e-01
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10 1.0976487328913040e+01 3.9226027528064300e+01 -6.4436093333093154e+01
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11 -2.1155365323574784e+01 -7.1741040914785765e+00 9.5888667488338548e+00
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12 -1.2144969864066418e+01 -9.8348077280172710e+00 -8.0286920101544474e+00
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13 2.8259447105312909e+00 7.1819945041161040e+00 1.5357042677671906e-02
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14 1.5502820798661531e+01 -8.6671621751474639e+00 -6.6441312756609170e+00
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15 1.2448840465066979e+01 -6.0384708821632387e+00 1.7810593260808542e+01
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16 6.4836281700235476e-01 1.0604097603902881e+01 5.9630209376263075e+00
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17 1.4440697125739574e+00 -1.9683967108727725e+00 1.0621327706321573e+00
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18 1.4131359781982522e-01 1.4194504484030088e+00 -5.7377624571160748e+00
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19 -1.6526665582318956e+00 -2.0632352681245125e+00 2.4632598767822902e+00
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20 1.5113529604120703e+00 6.4378481972150381e-01 3.2745025803337846e+00
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21 3.1886533019107692e+00 3.9636465932568559e+00 -1.1914795526028055e+01
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22 -5.6583202691063921e+00 -3.8442239924121901e+00 4.2207694501445765e+00
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23 2.4696669671956228e+00 -1.1942260084466549e-01 7.6940260758834782e+00
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24 -1.1610018423228623e+00 4.5069697943593638e+00 -2.6805598974979934e+00
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25 -9.2299076223980769e-01 -3.1152472957609127e+00 5.0980023946540243e-01
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26 2.0839926045626700e+00 -1.3917224985984509e+00 2.1707596580325910e+00
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27 -2.6753655331204973e-01 2.1789206945095407e+00 -7.3791434228017316e-01
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28 -5.7817106470135293e-01 -1.3028148911241797e+00 2.8311580775492118e-02
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29 8.4570761801340266e-01 -8.7610580338536093e-01 7.0960276150468105e-01
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...
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