add bond style lepton
This commit is contained in:
Axel Kohlmeyer
90
unittest/force-styles/tests/bond-lepton.yaml
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90
unittest/force-styles/tests/bond-lepton.yaml
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---
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lammps_version: 3 Nov 2022
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tags: generated
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date_generated: Thu Dec 22 02:03:59 2022
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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bond lepton
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: lepton
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bond_coeff: ! |
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1 1.5 "k*r^2; k=250.0"
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2 1.1 "k2*r^2 + k3*r^3 + k4*r^4; k2=300.0; k3=-100.0; k4=50.0"
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3 1.3 "k*r^2; k=350.0"
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4 1.2 "k*(r-0.2)^2; k=500.0"
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5 1.0 "k*r^2; k=450.0"
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! |
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r0 1
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natoms: 29
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init_energy: 38.295825321689215
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init_stress: ! |-
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-4.7778964706834920e+01 -9.3066674567350432e+01 3.4789470658440035e+02 -3.0023920169312170e+01 -8.0421418879842847e+01 5.8592449335969732e+01
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init_forces: ! |2
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1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
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2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
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3 3.2211742366572125e+01 2.7682361264425523e+01 -7.0109911672970497e+00
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4 4.9260777576375503e+00 -1.3809750102765932e+00 3.4951785613141868e+00
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5 -1.2606902198593501e+00 -1.9373397933007170e+00 6.4372463095041841e+00
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6 -3.8858476307965482e+01 6.8567296300319640e+01 1.9889888806614337e+02
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7 7.5297927100028144e+00 -3.8622600737556944e+01 -1.9268793182212875e+02
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8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
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9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
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10 6.1558871886113291e+00 -2.2419470219698296e+00 1.0080175092279852e+01
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11 -3.7020922615305768e-01 -9.1704102274126453e-01 -1.5046795827370363e+00
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12 5.2437190958790678e+00 3.4225915524442998e+00 -2.5523597276998897e+00
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13 -1.1277007635800260e+01 4.4610677459696646e+00 2.1195215396108269e-01
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14 2.9813926585641828e+00 -6.0667387499775116e-01 7.7317115100728788e+00
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15 2.5872825164662799e-01 -9.9415365173790704e+00 -3.5428115826174169e+00
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16 5.2775953236493464e+01 -3.1855535724919463e+01 -1.6524229620195118e+02
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17 -5.8735858023559175e+01 4.0959855098908882e+01 1.5582804819495431e+02
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18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
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19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
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20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
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21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
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22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
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23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
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24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00
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25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00
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26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01
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27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
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28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
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29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
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run_energy: 37.78424389351509
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run_stress: ! |-
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-4.6127506998693484e+01 -9.2129732247211749e+01 3.4548310342284810e+02 -2.9841348469661163e+01 -7.8434962689387717e+01 5.9253167412123155e+01
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run_forces: ! |2
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1 -5.8451208652159004e+00 -3.7483084455000643e+01 -2.7706576989352534e+01
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2 -9.4646964278974774e+00 -7.8058897724822449e+00 1.1098831256058579e+01
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3 3.1827086102630346e+01 2.7573911030624821e+01 -6.9576662575837211e+00
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4 5.1502169659901655e+00 -1.4367546726785101e+00 3.6631301025186187e+00
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5 -1.2208420775139264e+00 -1.8781699435112362e+00 6.2332639085051911e+00
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6 -3.8491523409043303e+01 6.8063273218541468e+01 1.9723141045830272e+02
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7 7.4838209349394775e+00 -3.8394258853636330e+01 -1.9092625515909930e+02
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8 1.2676329319901857e+01 -1.2475162287097550e+01 3.3659783337736577e+00
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9 6.8845241565874460e-01 7.3814593866184031e-01 3.0434095400342533e+00
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10 6.2545583994797553e+00 -2.9600470917047201e+00 9.4247125735981765e+00
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11 -1.9554747834212524e-01 -4.8434314068172696e-01 -7.9452259566032057e-01
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12 5.2092795750960841e+00 3.1431929551776721e+00 -3.1346654851373348e+00
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13 -1.1496483840617872e+01 4.5245217971580018e+00 2.1348220240918236e-01
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14 3.1913399826660909e+00 -6.3760720126489068e-01 8.2740980433927742e+00
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15 2.7338564489784484e-01 -9.7206665011069671e+00 -3.4841809697094543e+00
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16 5.2461611410918316e+01 -3.1639255494702798e+01 -1.6483607587596811e+02
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17 -5.8501866653548078e+01 4.0872194473703807e+01 1.5529162691391761e+02
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18 -7.0990354207248405e+00 -2.4743922643289666e+00 -1.7824398936159682e+01
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19 1.2019842510974870e+01 7.7105128268768715e+00 1.4523712108141252e+01
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20 -4.9208070902500296e+00 -5.2361205625479048e+00 3.3006868280184283e+00
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21 -1.8548628650934149e+00 2.7467524264262122e-01 -6.7601469408617412e+00
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22 3.9136757840663186e+00 9.5561415744904055e-01 6.1181929861632272e+00
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23 -2.0588129189729036e+00 -1.2302894000916618e+00 6.4195395469851357e-01
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24 -5.7681973234153086e+00 2.0209144998436366e+00 -5.2864044021513967e+00
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25 6.3696975292216704e+00 -1.0109756418053095e+00 5.3564043759405795e+00
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26 -6.0150020580636188e-01 -1.0099388580383271e+00 -6.9999973789182365e-02
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27 6.8467535469188450e+00 5.7500299184200578e+00 2.2775780974490298e+00
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28 -1.3929430925479587e+00 5.9772788540443345e-01 -9.4056106886485980e-01
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29 -5.4538104543708865e+00 -6.3477578038244911e+00 -1.3370170285841700e+00
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...
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