forked from lijiext/lammps
90 lines
5.2 KiB
YAML
90 lines
5.2 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Sat Aug 1 18:01:12 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair yukawa
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: yukawa 2.0 8.0
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pair_coeff: ! |
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1 1 100.0
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2 2 1.0
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2 4 0.2
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3 3 350.0
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4 4 250.0
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5 5 250.0
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extract: ! ""
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natoms: 29
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init_vdwl: 12.1140092545333
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init_coul: 0
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init_stress: ! |2-
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1.5340283897676171e+01 1.5286756739439106e+01 2.0087158519042458e+01 -4.8365264950233238e+00 1.3285673835968570e+00 -4.5678403668669543e-01
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init_forces: ! |2
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1 2.3869404989361082e-01 2.4974819612535493e+00 1.4483647655555152e+00
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2 4.3730528059976720e-01 4.1898104214730286e-01 -4.8664683716446089e-01
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3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01
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4 -3.4346983861500635e-01 2.2942122345247163e-02 -2.3551452546509499e-01
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5 -1.8012880393025041e-01 -2.3749729580708490e-01 4.0400600035542561e-01
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6 -2.1639702900477360e+00 1.8980939399760934e+00 1.2714184627324070e+00
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7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00
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8 -3.8827955221479316e-01 3.1426728532389085e-02 2.8394041351918178e+00
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9 1.5368263344978775e-01 2.1865490459365688e-01 8.8769541289220777e-01
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10 1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01
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11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01
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12 1.9044005469032417e+00 4.0834439156564895e-01 -6.5603032625832958e-01
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13 3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02
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14 -1.7682143171145703e-02 4.8159764902001065e-02 -3.9838676151917851e-01
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15 1.7475186441612350e-01 3.8040978212159116e-01 5.4401174874445610e-02
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16 1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00
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17 -7.4058571445730048e-01 1.2831409932683097e-01 3.8350153767982564e+00
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18 8.8747566236698133e-02 1.4330079958611378e-01 -9.6006094654911278e-02
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19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02
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20 1.6425234257211201e-02 1.5552452664103624e-02 -1.5423196983825205e-03
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21 -1.7755994496717462e-01 -2.5448522901203424e-01 6.6811268477306107e-01
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22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01
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23 5.3935430069767432e-01 3.2087311244015737e-01 -1.5937976712249299e-01
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24 1.7128322642385302e-01 -6.0775234175455051e-01 3.9943742593156972e-01
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25 -4.6938148762176046e-01 7.5551014829863247e-02 -3.8064722986340110e-01
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26 3.3714308699883677e-01 5.5247445857621902e-01 4.3854186832049238e-02
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27 9.4797146110160047e-02 -6.8646247310384589e-01 2.4639304651374588e-01
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28 -5.1616210292097298e-01 2.1221625027252755e-01 -3.4651058440874610e-01
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29 4.1219979792460537e-01 4.6817817771676995e-01 1.0395196284048441e-01
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run_vdwl: 12.0568557171451
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run_coul: 0
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run_stress: ! |2-
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1.5330000071826197e+01 1.5239894051288136e+01 1.9897262789051808e+01 -4.7587838511570570e+00 1.3293139763213948e+00 -3.6500487827547595e-01
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run_forces: ! |2
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1 2.4975440071812444e-01 2.4792701761727871e+00 1.4325644398779867e+00
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2 4.3722176194250578e-01 4.2270920801895068e-01 -4.7047803648254372e-01
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3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01
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4 -3.3441758497253044e-01 2.1746063589894216e-02 -2.3341724720843662e-01
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5 -1.7902515320967879e-01 -2.3570567001146420e-01 4.0022831379592089e-01
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6 -2.1131663779213752e+00 1.8738175513340289e+00 1.2185758983803003e+00
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7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00
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8 -4.5689695827862370e-01 7.2729060242302149e-02 2.7897946190178557e+00
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9 1.5181644796517385e-01 2.1252275080244398e-01 8.8106700117376502e-01
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10 1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01
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11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01
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12 1.8849845925556798e+00 4.0051218037170749e-01 -6.6606866421666999e-01
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13 3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02
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14 -1.7055234529525065e-02 4.3269029062384674e-02 -3.8697701850574379e-01
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15 1.7869578995751320e-01 3.8596685663725833e-01 5.7300850943067409e-02
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16 1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00
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17 -7.3877483193751703e-01 1.4523777955675660e-01 3.8371392727298597e+00
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18 8.9747195983243683e-02 1.4449283346224664e-01 -9.6968621917516526e-02
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19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02
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20 1.4949572105708266e-02 1.4324580084895622e-02 -1.4930986692723782e-03
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21 -1.8461121263224514e-01 -2.4356169781155593e-01 6.6889447440320360e-01
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22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01
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23 5.6011812529580063e-01 3.1907494235924094e-01 -1.5756674673910209e-01
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24 1.9136147522334027e-01 -6.2910044529930087e-01 4.1784800880923728e-01
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25 -5.0574657365861708e-01 6.9048712650996977e-02 -4.1281223901052716e-01
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26 3.5337381289277175e-01 5.8004107025814688e-01 5.7416816758216777e-02
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27 1.0755942410536246e-01 -6.9796191232134375e-01 2.3910802875620396e-01
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28 -5.3147795503156714e-01 2.1552315291984012e-01 -3.4983801773915779e-01
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29 4.1477974685606378e-01 4.7639437139883750e-01 1.1453806474945682e-01
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...
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