79 lines
4.9 KiB
YAML
79 lines
4.9 KiB
YAML
---
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lammps_version: 10 Mar 2021
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date_generated: Thu Mar 25 14:07:45 202
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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fix adapt
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pre_commands: ! |
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variable scale equal ramp(0.5,1.0)
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post_commands: ! |
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fix move all nve
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pair_style coul/long 8.0
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pair_coeff * *
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kspace_style pppm 1.0e-5
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fix test solute adapt 1 pair coul/long scale * * v_scale kspace v_scale scale no
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input_file: in.fourmol
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natoms: 29
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run_pos: ! |2
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1 -2.7585387890471996e-01 2.4721267521182790e+00 -1.7590741140808724e-01
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2 3.0525219871189541e-01 2.9567528136379986e+00 -8.4936576402532038e-01
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3 -6.9505003051265457e-01 1.2527081545845018e+00 -6.1997181046584049e-01
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4 -1.5812017862079175e+00 1.4837803436802379e+00 -1.2534501022240629e+00
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5 -9.0698616844921520e-01 9.2696438488362154e-01 3.9881670647678125e-01
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6 2.9475212358066677e-01 2.3090672513870800e-01 -1.2850129871041163e+00
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7 3.3910265413162427e-01 -9.8304106880631008e-03 -2.4646152989509647e+00
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8 1.1651505006204030e+00 -4.8743821011767707e-01 -6.7114884751728299e-01
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9 1.3774263981599719e+00 -2.5621838794437357e-01 2.7183404529472238e-01
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10 2.0205575722774203e+00 -1.4247755749375353e+00 -9.7170370274694495e-01
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11 1.7878178367325690e+00 -1.9913978116155537e+00 -1.8882122011553970e+00
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12 3.0049755926663213e+00 -4.9113386667261005e-01 -1.6222548793223990e+00
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13 4.0509873346708982e+00 -8.9189599256758900e-01 -1.6399664169684836e+00
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14 2.6067290768076905e+00 -4.1787776166657575e-01 -2.6628987151232200e+00
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15 2.9696220092443193e+00 5.5371700758037623e-01 -1.2345762790291681e+00
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16 2.6502758794398509e+00 -2.3947260224551123e+00 3.7979604817656068e-02
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17 2.2329379457566403e+00 -2.1019011639091216e+00 1.1489747581405534e+00
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18 2.1370039459092824e+00 3.0160650231380983e+00 -3.5182461434707273e+00
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19 1.5358245580755947e+00 2.6253262982024990e+00 -4.2345405067543185e+00
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20 2.7723206208610200e+00 3.6917660744997280e+00 -3.9324445897897893e+00
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21 4.9046698830002544e+00 -4.0744208992376789e+00 -3.6231785861154941e+00
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22 4.3619404928241057e+00 -4.2118418466324723e+00 -4.4549778550789503e+00
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23 5.7375471428283742e+00 -3.5861419285984151e+00 -3.8743083628403299e+00
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24 2.0685472614153846e+00 3.1534292413678289e+00 3.1539268144873454e+00
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25 1.3099248377134609e+00 3.2652552015323466e+00 2.5158443987470833e+00
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26 2.5769610944059931e+00 4.0046351067750248e+00 3.2209102828198946e+00
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27 -1.9616446495134594e+00 -4.3541288139763008e+00 2.1089564303871438e+00
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28 -2.7409194780982360e+00 -4.0232390590132754e+00 1.5874446954442702e+00
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29 -1.3169303967683006e+00 -3.6019395338314788e+00 2.2736834157327834e+00
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run_vel: ! |2
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1 3.2647934948866072e-03 -1.0659515509476220e-03 -3.5596416446573862e-03
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2 6.5461183155830240e-04 5.3408204488965814e-04 3.7281153774905299e-03
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3 5.5824606761867453e-04 6.8767077705354802e-03 2.6081254050903369e-03
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4 -3.0104306057251481e-03 -6.3737880755571717e-03 -5.7689309472175711e-04
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5 -1.0695603162793169e-02 -9.3124438941875488e-03 -3.5561825582117166e-03
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6 9.7217275192988716e-04 2.4037242875343898e-03 -1.4804194461220557e-03
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7 -9.8813125701116859e-04 7.1676860005907047e-05 -4.9726864557309155e-04
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8 5.7695861497255153e-04 -2.8105851335220203e-03 5.2330664783477206e-03
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9 -1.4995649604676725e-03 3.1649947790849786e-06 2.0412648677152027e-03
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10 1.5839012837707146e-03 3.0321007338515189e-03 -4.0872484640111792e-03
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11 -4.7758918532801661e-03 -2.6593274143911529e-03 -1.1550198582046794e-03
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12 9.0128567357444442e-04 -1.2761751259519178e-03 -2.0871137241467094e-03
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13 2.1567295863873783e-03 5.8607859346030983e-03 -7.1626599947017036e-04
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14 3.5355218381749455e-03 -5.7850299516532602e-03 -3.4518030258956843e-03
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15 -1.7110094580322296e-03 -6.3503642729395085e-03 5.8528583997245172e-03
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16 -1.3548756014535996e-03 1.4721717701533786e-03 3.4684968840172224e-03
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17 1.2456371869895035e-03 7.2712506650925211e-05 -1.0263875344785681e-03
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18 -7.6671852987712384e-04 -6.2725590016584319e-04 -1.7887461816215443e-03
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19 1.5144560879023705e-03 -2.7339688331763923e-03 8.2529894052008699e-03
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20 3.1192665056846264e-03 3.0118796973856330e-03 3.9267694079263664e-03
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21 -8.3441863827979606e-04 5.2127470504020413e-04 -1.3858761585700890e-03
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22 -3.4781949993989694e-03 -3.5196597997799125e-03 6.4236038889072932e-03
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23 -1.5073299456798523e-04 -5.2285186251896619e-03 4.8604614163606421e-03
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24 -6.9684359242923175e-05 1.0646658518855285e-03 -9.5542384314521332e-04
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25 5.4585615099357566e-03 -5.7013984855115978e-03 3.7920245454784174e-03
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26 -1.8076492725572590e-03 -4.1945707008573113e-03 4.0407648570027713e-03
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27 -3.5547747026063570e-05 1.1321728960280906e-03 -6.3187029759558986e-04
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28 -4.2637774879869998e-05 -1.6726973615869391e-03 2.4434056859341056e-03
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29 -3.5302833519675510e-03 -2.4353648747156768e-03 2.8116576375086392e-03
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...
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