add test for missing quartic bond style
This commit is contained in:
Axel Kohlmeyer
93
unittest/force-styles/tests/bond-quartic.yaml
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93
unittest/force-styles/tests/bond-quartic.yaml
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---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 10:06:36 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond quartic
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pre_commands: ! |
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variable bond_factor index 1.0
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variable angle_factor index 1.0
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variable dihedral_factor index 1.0
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post_commands: ! |
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angle_style none
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dihedral_style none
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improper_style none
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input_file: in.fourmol
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bond_style: quartic
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bond_coeff: ! |
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1 250.0 -1.5 2.5 4.5 200.0
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2 300.0 -1.1 1.5 3.0 150.0
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3 350.0 -1.3 2.0 4.0 180.0
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4 650.0 -1.2 1.8 3.5 150.0
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5 450.0 -1.0 1.5 2.5 100.0
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equilibrium: 5 0.97 0.97 0.97 0.97 0.97
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extract: ! ""
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natoms: 29
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init_energy: 167209.410281733
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init_stress: ! |2-
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1.1753456675032635e+05 1.3835980307256946e+05 1.5724445231627452e+05 -2.7936859754795376e+04 -1.2046754178952258e+03 5.6387492312733202e+03
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init_forces: ! |2
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1 4.6956800875874014e+03 2.0472937717827292e+04 1.2027201754709746e+04
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2 3.0590716273302569e+03 2.5173798188200635e+03 -3.6004401360962788e+03
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3 -1.6916885277131136e+04 -5.4050553961881196e+03 -4.3567875766137786e+02
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4 -5.9725149513863216e+03 1.6743328672755986e+03 -4.2376525995450702e+03
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5 -1.4385482132256664e+03 -2.2106594103463872e+03 7.3454120851860725e+03
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6 -4.2023167708453129e+03 5.0828004370465569e+03 5.8117109557187723e+03
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7 1.1952999972582454e+03 -6.1310578303676666e+03 -3.0587812075188107e+04
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8 1.9679779752279865e+02 2.7879224826067621e+03 1.4504728844847421e+04
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9 1.2103943033067626e+03 1.3036689261379081e+03 5.3564142408040225e+03
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10 -9.7348400193182970e+03 -1.6265583628171433e+04 -5.5677991993594978e+03
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11 -1.5813949025857787e+03 -3.9172551529699554e+03 -6.4274265849373469e+03
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12 1.4188864641728289e+04 1.2538822046344654e+04 -7.4505608846138512e+03
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13 6.8609402930169372e+03 -2.7141171165864444e+03 -1.2895185675735570e+02
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14 -2.6785581646522701e+03 5.4505107084386884e+02 -6.9463641203219941e+03
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15 -1.8171180777173680e+02 6.9822084024631531e+03 2.4882118329749433e+03
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16 2.1619461388304608e+04 -2.4457937014757008e+04 -9.5295830144483989e+03
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17 -1.0319740029138784e+04 7.1965417800211544e+03 2.7378589514688298e+04
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18 -3.1050863589525034e+02 -1.6517613457596451e+03 6.0850536393413622e+03
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19 -3.1154051279309001e+03 -1.9930673120892022e+03 -3.7742216993999405e+03
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20 3.4259137638261504e+03 3.6448286578488473e+03 -2.3108319399414218e+03
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21 -1.6723965541556663e+03 -2.0482599213174267e+03 6.0183836362132142e+03
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22 -2.9188583957407518e+03 -7.0735770858124772e+02 -4.5793635421738209e+03
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23 4.5912549498964181e+03 2.7556176298986743e+03 -1.4390200940393936e+03
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24 1.2946658701734100e+03 -5.4295062107657122e+03 3.1531473798518000e+03
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25 -4.1322655499375960e+03 6.6523487455228360e+02 -3.4739180857782485e+03
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26 2.8375996797641860e+03 4.7642713362134282e+03 3.2077070592644861e+02
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27 8.5984161170060497e+02 -5.9701302410694389e+03 2.1078126071300521e+03
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28 -4.3769632510310885e+03 1.8810190502032892e+03 -2.9614958067113644e+03
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29 3.5171216393304835e+03 4.0891111908661501e+03 8.5368319958131212e+02
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run_energy: 149949.975299821
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run_stress: ! |2-
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1.1559313036629684e+05 1.3470803777015215e+05 1.4770452427692583e+05 -3.0214612515800167e+04 -2.7173569285153673e+02 8.0043369128736695e+03
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run_forces: ! |2
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1 4.7682104861259668e+03 1.8427723033194783e+04 1.1083641344952379e+04
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2 2.7783081773688250e+03 2.1087569715116256e+03 -3.4537269346053713e+03
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3 -1.8194539283847658e+04 -3.7132599381541695e+03 6.2369348207960411e+02
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4 -5.5497559186230656e+03 1.7238999629937771e+03 -4.1577878764594188e+03
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5 -1.0214642630268183e+03 -1.9429788743811871e+03 6.7520829112388255e+03
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6 -3.0886338007542909e+03 4.5775499085445681e+03 2.7425666722962706e+03
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7 1.2921721683524154e+03 -5.6887288787494417e+03 -2.7115466580890934e+04
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8 1.2890225879697864e+03 3.1511008849614773e+03 1.5164957973292663e+04
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9 1.2132513506773985e+03 1.2684475127408166e+03 5.1927198743923145e+03
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10 -1.0424892073804695e+04 -1.5987818126899887e+04 -6.5805580986338045e+03
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11 -1.3911717639191986e+03 -3.5972200277226557e+03 -6.2870353769532876e+03
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12 1.3260239907977559e+04 1.2008002692820337e+04 -6.6052219140757106e+03
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13 6.2995194294025350e+03 -2.7799467490051547e+03 7.3944189407332561e-01
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14 -2.6608809191035825e+03 2.8477572309444338e+02 -6.1907610923999418e+03
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15 -4.2371521440525009e+02 6.4499546262559861e+03 2.5100909760900568e+03
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16 2.1205976504828723e+04 -2.3306695328546717e+04 -5.9734905929702272e+03
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17 -9.3516473752186484e+03 7.0164366073413985e+03 2.2293555790752507e+04
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18 -2.3887993732500081e+02 -1.4370973904564300e+03 5.4201112335319158e+03
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19 -2.7384504871997729e+03 -1.7434583829002743e+03 -3.3672857568789314e+03
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20 2.9773304245247737e+03 3.1805557733567043e+03 -2.0528254766529849e+03
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21 -1.4892855408773066e+03 -1.8140806853237350e+03 5.3649682558757886e+03
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22 -2.5417852610112091e+03 -6.0509619122406104e+02 -4.0552251198254353e+03
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23 4.0310708018885157e+03 2.4191768765477959e+03 -1.3097431360503535e+03
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24 1.1745542254038287e+03 -4.8514444047893039e+03 2.8271146283486160e+03
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25 -3.6462266476494815e+03 6.2805959085837810e+02 -3.0855482194001679e+03
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26 2.4716724222456528e+03 4.2233848139309257e+03 2.5843359105155213e+02
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27 7.6376965408212982e+02 -5.3381664719150931e+03 1.8690167349256878e+03
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28 -3.8336892869940743e+03 1.6996889288400032e+03 -2.6036191702020892e+03
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29 3.0699196329119445e+03 3.6384775430750897e+03 7.3460243527640137e+02
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...
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