78 lines
4.8 KiB
YAML
78 lines
4.8 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:43 202
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epsilon: 2e-14
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prerequisites: ! |
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atom full
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fix spring
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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 spring tether 10.0 2.4 -1.0 -1.0 0.1
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input_file: in.fourmol
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natoms: 29
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global_scalar: 9.11717430556703
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global_vector: ! |-
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4 11.113384922716287 -7.445466745780351 -1.84423062775835 13.503462004661646
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run_pos: ! |2
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1 -2.7039445160220293e-01 2.4911750347350039e+00 -1.6696866740483340e-01
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2 3.1010144189019911e-01 2.9611945072729084e+00 -8.5467377985868331e-01
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3 -7.0392436785589674e-01 1.2305100397484134e+00 -6.2778541893442352e-01
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4 -1.5817547874987234e+00 1.4836998260563596e+00 -1.2538812330947535e+00
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5 -9.0713649057669887e-01 9.2648008302018825e-01 3.9953195539526082e-01
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6 2.4837835139854236e-01 2.8308925914360467e-01 -1.2314334826601476e+00
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7 3.4149642256410312e-01 -2.2687506877319387e-02 -2.5292392909788575e+00
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8 1.1744163690600840e+00 -4.8867324149631797e-01 -6.3784447859736770e-01
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9 1.3801135691011210e+00 -2.5278816614087740e-01 2.8352970938217659e-01
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10 2.0511376682073328e+00 -1.4604473298694685e+00 -9.8324760030776470e-01
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11 1.7878643405963781e+00 -1.9922272831321435e+00 -1.8890703942517564e+00
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12 3.0063618500867095e+00 -4.9017446081480054e-01 -1.6231999602264024e+00
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13 4.0516014420706803e+00 -8.9206107190458206e-01 -1.6400107024820043e+00
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14 2.6067574807059168e+00 -4.1793349549245890e-01 -2.6634105103681365e+00
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15 2.9695898647225190e+00 5.5418517581548221e-01 -1.2342123516677130e+00
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16 2.6747641156759512e+00 -2.4124528612939855e+00 -2.3445895642561075e-02
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17 2.2154189246808742e+00 -2.0898394745271416e+00 1.1963049299582083e+00
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18 2.1369701704134081e+00 3.0158507413623292e+00 -3.5179348337209624e+00
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19 1.5355837136087374e+00 2.6255292355376469e+00 -4.2353987779877507e+00
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20 2.7727573005678532e+00 3.6923910449610058e+00 -3.9330842459132671e+00
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21 4.9040128073151736e+00 -4.0752348172889405e+00 -3.6210314709819205e+00
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22 4.3582355554439802e+00 -4.2126119427284330e+00 -4.4612844196310011e+00
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23 5.7439382849303913e+00 -3.5821957939272373e+00 -3.8766361295932019e+00
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24 2.0689243582435939e+00 3.1513346907270376e+00 3.1550389754821992e+00
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25 1.3045351331497936e+00 3.2665125705830405e+00 2.5111855257416944e+00
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26 2.5809237402711376e+00 4.0117602605482166e+00 3.2212060529088933e+00
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27 -1.9611343130372436e+00 -4.3563411931379621e+00 2.1098293115530495e+00
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28 -2.7473562684513855e+00 -4.0200819932379988e+00 1.5830052163434218e+00
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29 -1.3126000191361185e+00 -3.5962518039484848e+00 2.2746342468739131e+00
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run_vel: ! |2
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1 8.2317166159842012e-03 1.6475450610900021e-02 4.7800782322444200e-03
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2 5.5112915414102306e-03 5.1382143682408548e-03 -1.4474413507851044e-03
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3 -8.1686870738110189e-03 -1.2967507183394194e-02 -4.1085663183506637e-03
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4 -3.7087620621996252e-03 -6.6132447827252326e-03 -1.1286122339068971e-03
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5 -1.0960818807548036e-02 -9.9316336666316757e-03 -2.8512219806973815e-03
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6 -3.9615520972011230e-02 4.6776105895018065e-02 3.7138343780638496e-02
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7 9.7148172500957696e-04 -1.0169479983325357e-02 -5.1578400002915900e-02
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8 7.9676134004255054e-03 -3.3916810304883090e-03 3.4546950293483661e-02
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9 1.6255598083025895e-03 3.6955990370543829e-03 1.5037260623673309e-02
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10 2.9262589020948714e-02 -2.9290534323555596e-02 -1.5028225626517684e-02
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11 -4.7224539526641964e-03 -3.7890940875562576e-03 -2.3565586134122528e-03
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12 2.3307873840729895e-03 -3.8869713425718818e-04 -3.0742252290913040e-03
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13 2.8143162423885058e-03 5.7761505855278934e-03 -8.0482274006447028e-04
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14 3.5857604346995003e-03 -5.8349551328465863e-03 -3.9579913154457460e-03
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15 -1.7936521671505239e-03 -5.8964285676622562e-03 6.2837003158612466e-03
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16 1.8742642174161689e-02 -1.3303421779370800e-02 -4.5648799661902446e-02
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17 -1.2835127781642990e-02 9.7118109542861809e-03 3.7286387160512018e-02
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18 -8.0065794480950643e-04 -8.6270473366688012e-04 -1.4483040685934071e-03
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19 1.2452390836179981e-03 -2.5061097117135929e-03 7.2998631013092086e-03
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20 3.5930060229117915e-03 3.6938860309082195e-03 3.2322732689566043e-03
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21 -1.4689220479142445e-03 -2.7352128349868046e-04 7.0581625710284754e-04
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22 -7.0694199256499893e-03 -4.2577148919313475e-03 2.8079117705082096e-04
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23 6.0446963109421431e-03 -1.4000131609649214e-03 2.5819754855140034e-03
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24 3.1926368176694604e-04 -9.9445664760917755e-04 1.4999996820886421e-04
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25 1.3789754635238288e-04 -4.4335894910151443e-03 -8.1808137066796812e-04
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26 2.0485904035467272e-03 2.7813358632613932e-03 4.3245727147235690e-03
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27 4.5604119983022373e-04 -1.0305523067564162e-03 2.1188058519480991e-04
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28 -6.2544520862799690e-03 1.4127711174755373e-03 -1.8429821884288053e-03
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29 6.4110631505295867e-04 3.1273432715304369e-03 3.7253671108249272e-03
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...
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