forked from lijiext/lammps
82 lines
5.0 KiB
YAML
82 lines
5.0 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 11 20:59:48 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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fix aveforce
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pre_commands: ! ""
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post_commands: ! |
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fix init all store/state 0 x y z
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variable xforce delete
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# variable xforce atom f_init[1]
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variable zforce delete
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variable zforce equal 0.1*step/10.0
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fix move all nve
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fix test solute aveforce 0.0 0.0 v_zforce
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input_file: in.fourmol
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natoms: 29
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global_vector: ! |-
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3 0.030693295891580874 0.026836837377516076 -0.017872935896505737
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run_pos: ! |2
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1 -2.7837937276374769e-01 2.4738383080233710e+00 -1.7245068722373783e-01
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2 3.0739712238707101e-01 2.9607815224227170e+00 -8.4973098421627558e-01
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3 -6.9690101126080417e-01 1.2472691577163619e+00 -6.2300862263309786e-01
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4 -1.5790176115307302e+00 1.4890260670945250e+00 -1.2569484179207073e+00
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5 -8.9737740636568974e-01 9.3719010558185345e-01 4.0242062664480416e-01
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6 2.9350792503008483e-01 2.2974401387687254e-01 -1.2827161649449292e+00
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7 3.3997804713006152e-01 -1.0662949214735505e-02 -2.4648543569856689e+00
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8 1.1649000306414976e+00 -4.8538184973259202e-01 -6.7629403928031329e-01
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9 1.3802414668449392e+00 -2.5898474747389350e-01 2.7100522945871652e-01
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10 2.0194286609798424e+00 -1.4274059705413773e+00 -9.6780024162469869e-01
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11 1.7922388743934128e+00 -1.9901622383556437e+00 -1.8898926807209038e+00
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12 3.0051950803427814e+00 -4.9053240747638371e-01 -1.6214583279043955e+00
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13 4.0528786674690629e+00 -8.9431095488385026e-01 -1.6400059550118105e+00
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14 2.6030389141569561e+00 -4.1602849467553166e-01 -2.6633027845430655e+00
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15 2.9669715603428100e+00 5.5698249500838870e-01 -1.2373522300771980e+00
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16 2.6515621187466172e+00 -2.3967112637940153e+00 3.5899223548061639e-02
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17 2.2323104172824300e+00 -2.1015590960372079e+00 1.1508660592382556e+00
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18 2.1369701683121547e+00 3.0158507352282142e+00 -3.5179348302744962e+00
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19 1.5355837134890704e+00 2.6255292349554118e+00 -4.2353987775904800e+00
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20 2.7727573004960222e+00 3.6923910448056452e+00 -3.9330842458522732e+00
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21 4.9040128097612312e+00 -4.0752348192998804e+00 -3.6210314741043286e+00
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22 4.3582355555035486e+00 -4.2126119428105113e+00 -4.4612844198387211e+00
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23 5.7439382850855214e+00 -3.5821957939653308e+00 -3.8766361297559078e+00
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24 2.0689243589262341e+00 3.1513346914910820e+00 3.1550389767665998e+00
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25 1.3045351340668496e+00 3.2665125708711558e+00 2.5111855275757544e+00
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26 2.5809237403634615e+00 4.0117602606068328e+00 3.2212060530163891e+00
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27 -1.9611343134186865e+00 -4.3563411935663874e+00 2.1098293111595283e+00
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28 -2.7473562684449337e+00 -4.0200819932443297e+00 1.5830052163349233e+00
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29 -1.3126000190352873e+00 -3.5962518039727915e+00 2.2746342468394607e+00
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run_vel: ! |2
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1 7.7878588741877761e-04 5.8979774068710158e-04 -2.1946817916036033e-04
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2 2.7133298638323611e-03 4.6289726998393786e-03 3.5886872146927650e-03
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3 -1.2735533432223637e-03 1.6109775390378514e-03 -3.3346814946816518e-04
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4 -9.2790908380037786e-04 -1.2534585432292294e-03 -4.1123652500350801e-03
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5 -1.1797079387406584e-03 7.5457400848139206e-04 7.7155423273043028e-05
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6 -3.0901428910093626e-04 1.2756486928642149e-03 7.9845674304936847e-04
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7 -1.1028454225307708e-04 -7.6756578695323120e-04 -7.7013913125426926e-04
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8 3.9071065126707630e-04 -8.1434789472636080e-04 1.5367340865319470e-04
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9 1.2479299634856876e-03 -2.6605154564203013e-03 1.1198925360194041e-03
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10 4.5021559745854603e-04 4.9541209287178283e-04 -2.3064863406359372e-04
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11 -3.6939982336898174e-04 -1.5285772064731016e-03 -2.9095067428755814e-03
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12 1.0852092127164327e-03 -6.4954886263561627e-04 -1.2944015527146522e-03
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13 4.0758327870427770e-03 3.5046802282175634e-03 -7.7511263157041598e-04
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14 -1.3799533706775074e-04 -4.0652748750364892e-03 -3.9252138720863193e-03
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15 -4.3297938708524728e-03 -3.1799361777405423e-03 3.2119241496441869e-03
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16 -9.6589991320297327e-05 -5.0005561039320170e-04 1.4972795970623052e-03
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17 6.5701621279723595e-04 3.6644046399059415e-04 8.3699131800827643e-04
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18 -8.0066194243028337e-04 -8.6271665609198686e-04 -1.4482973824143013e-03
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19 1.2452388412111663e-03 -2.5061108564126315e-03 7.2998638683177165e-03
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20 3.5930058300387754e-03 3.6938856641123463e-03 3.2322734438806778e-03
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21 -1.4689171692235884e-03 -2.7352531129250528e-04 7.0581004700135796e-04
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22 -7.0694198156331864e-03 -4.2577150557810617e-03 2.8079073379265798e-04
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23 6.0446966473247238e-03 -1.4000132185192382e-03 2.5819751444644172e-03
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24 3.1926504141381389e-04 -9.9445515800801552e-04 1.5000252615930676e-04
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25 1.3789938340469859e-04 -4.4335889211184667e-03 -8.1807768613931969e-04
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26 2.0485906001419412e-03 2.7813359981542908e-03 4.3245729315573517e-03
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27 4.5604045784400024e-04 -1.0305531431206094e-03 2.1187980985975486e-04
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28 -6.2544520800211943e-03 1.4127711081968837e-03 -1.8429822100071731e-03
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29 6.4110649918605221e-04 3.1273432104571073e-03 3.7253670415284034e-03
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...
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