Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
This commit is contained in:
Axel Kohlmeyer
91
unittest/force-styles/tests/atomic-pair-lj_relres.yaml
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91
unittest/force-styles/tests/atomic-pair-lj_relres.yaml
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---
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lammps_version: 10 Feb 2021
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date_generated: Sun Feb 28 23:32:03 2021
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epsilon: 5e-13
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prerequisites: ! |
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pair born
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: lj/relres 4.0 5.0 7.0 8.0
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pair_coeff: ! |
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1 1 0.00121585 3.905 0 3.905
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1 2 0.00121585 3.905 0.00121585 3.905
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2 2 0.00121585 3.905 0.00121585 3.905
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extract: ! ""
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natoms: 32
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init_vdwl: 278.180950996338
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init_coul: 0
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init_stress: ! |2-
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1.1877397131221412e+03 1.1638761902735005e+03 1.0939934354329380e+03 6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01
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init_forces: ! |2
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1 1.1257725802206693e-01 1.5003115850475984e+01 3.7161715906573249e+00
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2 -3.9371074133244033e+00 -1.5797318896888202e+01 9.8265483014448343e+00
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3 -9.8213019857385877e+00 4.5398626929289222e+01 -1.1984345677554444e+01
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4 3.8619783724436347e+00 -2.2367670285503563e+00 -9.8667499113042698e+00
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5 1.7421331278287461e+01 3.5003615980663376e+01 5.4604696757275848e+00
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6 9.1359404522604510e+00 4.9829473194427507e+00 -2.4129924428156402e+00
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7 -1.5766701507678247e+01 2.0974333341024735e+01 -2.6155159105794188e+00
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8 -1.5183115657866077e+01 -1.2451351620442299e+01 1.1636254945740577e+01
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9 3.8090425554608491e+00 -1.0907791092741443e+01 -6.1447809963829947e+00
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10 -1.0395436945303533e+01 -3.8367074884512746e+01 -2.5800182132854442e+01
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11 -7.9545805384553478e+00 -1.0115999734551822e+01 9.0610883954699659e+00
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12 9.1249981420231450e+00 -2.0896442188182313e+01 -1.2969177591443883e+00
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13 -4.5921575862854080e+00 4.6114711730821698e+00 -1.0000636415917823e+01
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14 1.2749517192690996e+01 -3.9970170399846938e+00 1.6639389558970819e+01
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15 -6.5965824174094028e+00 6.6153731373766966e+00 -5.6427929840815771e+00
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16 2.4351513585083858e+01 -2.0415196023133920e+01 8.4814988111712459e+00
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17 1.0299109427501774e+01 2.9546303629211895e+01 -1.9341947600693978e+00
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18 -3.7195187867020032e+01 -1.1030315937513105e+01 -1.6710107278365474e+01
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19 -3.9497427656163509e+01 -2.2552418505155995e+01 8.0707729455886117e+00
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20 4.7864511359094548e+00 3.9752456387755553e+00 -7.5621289377276177e+00
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21 3.8528644298025895e+01 1.3519655659162099e+01 8.5256493265734801e-01
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22 1.1077729180999789e+00 -1.6208072481067383e+01 -3.0979650557204157e+00
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23 1.4113913436346907e+01 3.1494001129414158e+01 -1.8142897754964714e+01
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24 3.3881181432547542e+01 2.4370415248363962e+01 2.0078166368292568e+01
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25 1.4753375696198107e+01 -1.6860224492541906e-01 -1.0357256153984068e+01
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26 -1.4396504175389046e+01 -3.8109515237450715e+01 3.1516681941309770e+01
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27 1.1459132062617343e+01 -2.7648747331934835e+00 -6.0134710728971097e-01
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28 8.6792370740090519e-01 1.3711362475104321e+01 1.7060845401384995e+01
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29 1.4886320532090263e+01 2.6415990570893030e+01 -6.3587763727632818e-01
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30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01
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31 -3.9722675775001202e+00 -2.6202171362782902e+01 1.7034787150328516e+01
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32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00
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run_vdwl: 277.787230338519
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run_coul: 0
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run_stress: ! |2-
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1.1861045479571328e+03 1.1621545499754693e+03 1.0925950582629255e+03 6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01
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run_forces: ! |2
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1 5.0761504793041319e-02 1.4972569031846831e+01 3.7082674582636526e+00
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2 -3.9381058430565288e+00 -1.5782802165860760e+01 9.8125660936307053e+00
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3 -9.7425327584084691e+00 4.5033863259233172e+01 -1.1963779315033937e+01
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4 3.8461752102094633e+00 -2.2100266107527706e+00 -9.8627527183535459e+00
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5 1.7286298464840606e+01 3.4803069057765718e+01 5.5124972577097848e+00
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6 9.1365148074930023e+00 4.9905844771929031e+00 -2.4069911355223432e+00
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7 -1.5710733381690963e+01 2.0948145953415406e+01 -2.6352545999033143e+00
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8 -1.5191011151562712e+01 -1.2423405537748620e+01 1.1609656474941872e+01
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9 3.8300649394200663e+00 -1.0939289188313623e+01 -6.1652357236607127e+00
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10 -1.0179095304450680e+01 -3.8138499760472136e+01 -2.5614937128525611e+01
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11 -7.9328424473210770e+00 -1.0126931858947339e+01 9.0323728831931760e+00
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12 9.1240445709604625e+00 -2.0801517592482849e+01 -1.2864845436518126e+00
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13 -4.6154026287895666e+00 4.5678314059294269e+00 -9.9574005013456635e+00
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14 1.2739453844823467e+01 -3.8639640724167696e+00 1.6503517451482374e+01
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15 -6.5851001501170838e+00 6.5954448786505750e+00 -5.6251052965943709e+00
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16 2.4131969420516253e+01 -2.0319213195026325e+01 8.4318175142187748e+00
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17 1.0274453472246744e+01 2.9448733262109759e+01 -1.9321994588155988e+00
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18 -3.6997902937678973e+01 -1.0947728341166549e+01 -1.6629476705430637e+01
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19 -3.9256632036490366e+01 -2.2382462798833316e+01 8.0133124681507351e+00
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20 4.7785967094492916e+00 3.9919292918758300e+00 -7.5598392292642806e+00
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21 3.8336179494883886e+01 1.3372767736301565e+01 8.9441495342140864e-01
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22 1.1374772919402263e+00 -1.6159423036575365e+01 -3.0958996778988328e+00
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23 1.4060431172656273e+01 3.1322405912593315e+01 -1.8048650528231175e+01
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24 3.3628163932173699e+01 2.4221707885083035e+01 1.9997423960892526e+01
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25 1.4719235839277802e+01 -1.3664529090023003e-01 -1.0322356751316049e+01
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26 -1.4249543090594170e+01 -3.7792175725759691e+01 3.1320364026272529e+01
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27 1.1432267884704974e+01 -2.7686316107074638e+00 -6.2637494606673982e-01
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28 8.4057547201635785e-01 1.3690742783314787e+01 1.7006819241247609e+01
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29 1.4764759789215882e+01 2.6280384715684544e+01 -6.1061690968417726e-01
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30 -8.2772161889870315e+00 -6.7692020199003098e+00 -1.9822795745009806e+01
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31 -4.0013247597925483e+00 -2.6130935247333245e+01 1.6988712159243850e+01
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32 -4.7439981142681432e+01 -1.6547325597799496e+01 -4.6655910283603808e+00
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...
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