76 lines
4.7 KiB
YAML
76 lines
4.7 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:58 2022
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix momentum
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute momentum 4 linear 1 1 1 angular rescale
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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 -2.7092515033692477e-01 2.4909547171567490e+00 -1.6650992918211599e-01
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2 3.0954549988676433e-01 2.9611416290394881e+00 -8.5411950217716393e-01
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3 -7.0431792995848175e-01 1.2303187570596474e+00 -6.2754011103355645e-01
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4 -1.5821522818499767e+00 1.4835219381658982e+00 -1.2536248061435553e+00
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5 -9.0753313494283860e-01 9.2610421400699017e-01 3.9972148655336559e-01
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6 2.4810270293053555e-01 2.8310251552593213e-01 -1.2313122853456071e+00
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7 3.4128930295285081e-01 -2.2476292538227062e-02 -2.5291651920281844e+00
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8 1.1741971987803124e+00 -4.8867181447314112e-01 -6.3781284375079017e-01
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9 1.3798402136907204e+00 -2.5291599400215098e-01 2.8360404837916814e-01
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10 2.0510248340781456e+00 -1.4603119912874780e+00 -9.8334408772854798e-01
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11 1.7878340499906251e+00 -1.9919672711077894e+00 -1.8892624915574769e+00
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12 3.0061739654045461e+00 -4.8983606213249264e-01 -1.6231114207152253e+00
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13 4.0514549483020454e+00 -8.9161510285045298e-01 -1.6399533074575032e+00
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14 2.6065958826476643e+00 -4.1746861259418605e-01 -2.6633228782182292e+00
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15 2.9692844634545099e+00 5.5445862375426869e-01 -1.2339555368349708e+00
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16 2.6747143873239354e+00 -2.4124125103945868e+00 -2.3678910780687939e-02
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17 2.2152990283697127e+00 -2.0900254002918404e+00 1.1961127110799876e+00
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18 2.1369701704387509e+00 3.0158507413735784e+00 -3.5179348337521246e+00
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19 1.5355837136110213e+00 2.6255292355378788e+00 -4.2353987779926685e+00
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20 2.7727573005692370e+00 3.6923910449614499e+00 -3.9330842459148463e+00
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21 4.9040128073223732e+00 -4.0752348173024746e+00 -3.6210314709907143e+00
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22 4.3582355554441348e+00 -4.2126119427289934e+00 -4.4612844196315846e+00
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23 5.7439382849310530e+00 -3.5821957939278879e+00 -3.8766361295938432e+00
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24 2.0689243582345447e+00 3.1513346907260744e+00 3.1550389754879204e+00
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25 1.3045351331408428e+00 3.2665125705799474e+00 2.5111855257430324e+00
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26 2.5809237402709839e+00 4.0117602605482086e+00 3.2212060529094253e+00
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27 -1.9611343130335042e+00 -4.3563411931330958e+00 2.1098293115499511e+00
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28 -2.7473562684512465e+00 -4.0200819932376648e+00 1.5830052163432808e+00
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29 -1.3126000191361060e+00 -3.5962518039478280e+00 2.2746342468735210e+00
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run_vel: ! |2
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1 7.7005442506551895e-03 1.6254943208678478e-02 5.2391698406439539e-03
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2 4.9551716496531381e-03 5.0854323247987790e-03 -8.9320618875761968e-04
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3 -8.5622241438673974e-03 -1.3158926269051853e-02 -3.8634909838605601e-03
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4 -4.1063467058791167e-03 -6.7914727352814232e-03 -8.7233097556555135e-04
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5 -1.1357391107616039e-02 -1.0307731333056345e-02 -2.6620008997986456e-03
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6 -3.9891343495354364e-02 4.6788381459479132e-02 3.7259878616184190e-02
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7 7.6440155294794346e-04 -9.9578168202591223e-03 -5.1503981227747637e-02
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8 7.7481602383358238e-03 -3.3909462811272388e-03 3.4578349442072526e-02
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9 1.3519497393498416e-03 3.5673054551750242e-03 1.5111979253235670e-02
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10 2.9149953529739814e-02 -2.9154244515251081e-02 -1.5125050483704399e-02
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11 -4.7527059304964623e-03 -3.5292468331570115e-03 -2.5486863981522946e-03
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12 2.1428332421376201e-03 -5.0254211758299464e-05 -2.9856095438332187e-03
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13 2.6677223913325011e-03 6.2221432827748585e-03 -7.4731632349203344e-04
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14 3.4241029250251728e-03 -5.3700577020918466e-03 -3.8703343879204024e-03
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15 -2.0991482435032400e-03 -5.6230508996015852e-03 6.5404618732815521e-03
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16 1.8692958611369766e-02 -1.3262292808347637e-02 -4.5881360301899522e-02
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17 -1.2955019770133577e-02 9.5253088675540751e-03 3.7093990195146913e-02
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18 -8.0065786143888450e-04 -8.6270469849956000e-04 -1.4483041677008169e-03
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19 1.2452390909960193e-03 -2.5061097108460260e-03 7.2998630856396110e-03
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20 3.5930060275390276e-03 3.6938860325705296e-03 3.2322732637322152e-03
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21 -1.4689220309278652e-03 -2.7352131892528103e-04 7.0581623729667423e-04
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22 -7.0694199253179190e-03 -4.2577148934110900e-03 2.8079117556050544e-04
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23 6.0446963126471005e-03 -1.4000131627188064e-03 2.5819754838770541e-03
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24 3.1926365427529282e-04 -9.9445665072251939e-04 1.4999998574684737e-04
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25 1.3789751822613664e-04 -4.4335895024089226e-03 -8.1808136833231475e-04
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26 2.0485904030163558e-03 2.7813358630790525e-03 4.3245727163037607e-03
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27 4.5604121009814528e-04 -1.0305522934457014e-03 2.1188057606121567e-04
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28 -6.2544520858826393e-03 1.4127711184825750e-03 -1.8429821888491351e-03
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29 6.4110631499494800e-04 3.1273432734981333e-03 3.7253671097253129e-03
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...
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