96 lines
5.9 KiB
YAML
96 lines
5.9 KiB
YAML
---
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lammps_version: 24 Mar 2022
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date_generated: Wed Apr 27 17:35:13 2022
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epsilon: 6e-12
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skip_tests: single
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prerequisites: ! |
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pair smatb
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pre_commands: ! |
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variable units index metal
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.metal
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pair_style: smatb
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pair_coeff: ! |
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1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
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1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259
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2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259
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extract: ! ""
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natoms: 32
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init_vdwl: -60.168389119061764
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init_coul: 0
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init_stress: ! |2-
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3.0379713999046641e+02 2.8481689618050700e+02 2.7487901025801546e+02 1.2210883607368261e+01 -4.6310157292178644e+00 4.6132589248268313e-01
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init_forces: ! |2
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1 1.7537039354439259e+00 7.0360956531760914e+00 -8.4184005958845576e-01
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2 -9.6588965012743466e-01 -4.2968327220274549e+00 9.9999262128352517e-01
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3 -2.2460353121901719e+00 1.0242304966158118e+01 -1.8443560888714017e+00
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4 9.9448733303045811e-01 7.5230397435187024e-01 -6.0766236587933242e-01
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5 3.2183954634823486e+00 1.5733656263362944e+01 4.7039945398761146e-01
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6 2.8052970436237228e+00 4.8969292026494609e+00 2.9489788602236294e-01
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7 -5.7345085273481313e+00 8.6530112130150911e+00 7.7447706601282529e-01
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8 -2.7028241379012670e+00 -1.2472144397235256e+00 3.5063865351057539e+00
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9 -2.2386799966388922e+00 -5.1178927074297116e+00 -3.6574951500303547e+00
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10 -4.0842175514437216e+00 -9.2805347046989155e+00 -9.5216421574104011e+00
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11 -3.0158013348581383e+00 -9.8825164063184836e+00 4.7066807600425307e+00
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12 2.9355737505075075e-01 -9.1277559819075993e+00 1.7503554943451509e+00
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13 6.5442807463873454e-01 3.5771666022763327e-01 -2.9268279206132601e+00
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14 2.9546102292027019e+00 -2.1076657421595297e+00 2.4027353745102911e+00
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15 -1.4362459620281001e+00 -1.4469338088460937e-01 1.2638040704141933e+00
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16 1.1853600123947110e+01 -8.2217359454928722e+00 3.5602820971226925e+00
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17 2.9760114434025717e+00 9.1510881878371890e+00 2.6527712778949613e+00
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18 -3.8448816734858200e+00 -3.8596834411195530e-01 -1.5363106241864222e+00
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19 -5.4287609604186988e+00 8.3639132891808646e-02 1.2597633537120057e+00
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20 1.8993344143373079e+00 1.7539397493690578e+00 -2.3674883662900768e+00
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21 9.3202877569111724e+00 1.0161906623748195e+01 2.5117245084501487e+00
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22 -5.4286006790341602e-02 -4.1235834232008373e-01 -1.6165289278166828e-01
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23 5.1618239402933046e+00 7.8084801332958875e+00 -7.8617666396584083e+00
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24 2.1573958095505019e+00 3.3064758348776766e+00 1.0356666170852131e+00
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25 2.7317865068673508e-01 -6.7983594715200391e-01 -8.4962145425034485e-01
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26 -6.1973411118185515e+00 -9.9363067654978252e+00 1.1125063212404200e+01
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27 8.8836361676639608e-01 -2.5101152574520498e+00 -1.5693011315761736e+00
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28 -1.5415779635281726e+00 3.0301797542504927e-01 1.5248141023284689e+00
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29 2.7349816106722007e+00 8.8545204263186583e-01 -8.5526109552538948e-02
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30 -1.0720483420459732e+00 -4.4498068532010109e+00 -2.2225391974890889e+00
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31 1.1773042862086689e+00 -3.7757672138358065e+00 2.8670718827673392e-01
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32 -1.0553662576625207e+01 -9.5490168588044995e+00 -4.0724914608207419e+00
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run_vdwl: -60.20669005164827
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run_coul: 0
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run_stress: ! |2-
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3.0366990231859160e+02 2.8472030171897950e+02 2.7473728347285567e+02 1.2172424459197687e+01 -4.6332954461814584e+00 4.7608342060898434e-01
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run_forces: ! |2
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1 1.7287621761096983e+00 7.0355573735520842e+00 -8.4682174175985714e-01
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2 -9.6697895447504500e-01 -4.2958415607798441e+00 1.0015306640771833e+00
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3 -2.2449153785930140e+00 1.0220034215661133e+01 -1.8504820220633480e+00
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4 9.9601791340276336e-01 7.5369431710262291e-01 -6.0681572641646842e-01
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5 3.2060009999484147e+00 1.5701015711784372e+01 4.8372081899056063e-01
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6 2.8080670120413069e+00 4.8912991510058559e+00 2.8963381062351951e-01
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7 -5.7324770842913582e+00 8.6591358821788482e+00 7.6431887086981398e-01
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8 -2.7059540524354420e+00 -1.2467200304482609e+00 3.5070033937113965e+00
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9 -2.2338690489351816e+00 -5.1254178402905834e+00 -3.6627325643998292e+00
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10 -4.0440304555481070e+00 -9.2663471307481604e+00 -9.4950789175699022e+00
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11 -3.0095603324750355e+00 -9.8809272965546722e+00 4.6968379350949254e+00
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12 2.9955821111103709e-01 -9.1186689644052663e+00 1.7487225514885398e+00
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13 6.4891903429679598e-01 3.5328774712317623e-01 -2.9200027226328809e+00
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14 2.9573134095573934e+00 -2.0910918248790211e+00 2.3937660891560109e+00
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15 -1.4362727166791407e+00 -1.4487584341495263e-01 1.2659041092021559e+00
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16 1.1811093106525520e+01 -8.2096829056411114e+00 3.5467098338575100e+00
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17 2.9812217984029723e+00 9.1459474011872697e+00 2.6544874139680337e+00
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18 -3.8455925628350474e+00 -3.8293266140015725e-01 -1.5378864958810305e+00
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19 -5.4246332382008848e+00 8.2734848602692174e-02 1.2542661008733695e+00
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20 1.8971229950794164e+00 1.7555326782428182e+00 -2.3672155825569949e+00
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21 9.3028027186473548e+00 1.0133810518512346e+01 2.5079668062515421e+00
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22 -5.2108622808623904e-02 -4.0963871892230036e-01 -1.5978127490210359e-01
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23 5.1748427747828964e+00 7.8093248331208418e+00 -7.8361064692451841e+00
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24 2.1561221337678749e+00 3.3060392424596703e+00 1.0375590296124864e+00
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25 2.7439938289817345e-01 -6.7913212538661649e-01 -8.4934088300559951e-01
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26 -6.1703634942784520e+00 -9.9078856414327738e+00 1.1113100533969693e+01
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27 8.8899668170198953e-01 -2.5084240247927481e+00 -1.5752281408111217e+00
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28 -1.5419740545035272e+00 3.0574247513776465e-01 1.5244579333305823e+00
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29 2.7318838331391233e+00 8.8556581077732033e-01 -8.1366934099631305e-02
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30 -1.0707952569409716e+00 -4.4481845742260617e+00 -2.2189658111567914e+00
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31 1.1734335189797629e+00 -3.7753076875705340e+00 2.8648052295520054e-01
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32 -1.0557032447392665e+01 -9.5476433755557508e+00 -4.0686411315317814e+00
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...
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