95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
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lammps_version: 3 Nov 2022
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date_generated: Sat Dec 17 13:40:39 2022
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epsilon: 5e-14
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skip_tests: gpu intel kokkos_omp single
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prerequisites: ! |
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atom full
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pair dpd
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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comm_modify vel yes
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: dpd 100.0 8.0 11223344
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pair_coeff: ! |
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* * 0.4 4.0
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1 1 0.4 4.0
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2 2 0.1 2.0
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2 4 0.1 1.0
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3 3 0.4 3.2
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4 4 0.3 3.1
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5 5 0.3 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 50.81607024833933
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init_coul: 0
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init_stress: ! |2-
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3.0629831000023774e+01 6.1744463539522620e+01 2.0491764061347197e+01 -9.3827731001361023e+00 -1.8557186892224781e+01 -5.5009195596421465e+00
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init_forces: ! |2
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1 7.3075805028228613e-01 9.1584410186753085e-01 -4.6722447602257153e+00
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2 3.4766993686779535e+00 -3.6763199736661596e+00 -1.0186610739730952e+00
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3 -3.2572874653578954e-01 1.5030077810939442e+00 -2.9729162119457597e+00
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4 5.0956169609964235e+00 -4.8680700203505713e+00 -1.6091423970149989e+00
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5 -1.1242239401144138e+00 5.3907964015731418e+00 -3.5253538782416860e+00
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6 -4.0287938165776156e+00 4.7603958917839817e+00 -2.8272438707435037e+00
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7 2.2588628316388468e+00 4.0007843686962872e+00 4.0903524510442200e+00
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8 -6.6975614224003834e+00 -1.9422948681467465e+00 4.9744619897691642e+00
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9 4.4351617140501789e+00 -7.9029160475741582e+00 8.3486545837005757e+00
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10 -4.0807684122254546e+00 2.3201550318334729e-01 3.6555211305169730e+00
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11 1.3481823088592249e+00 2.4930034027260817e+00 4.5092355891051733e-01
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12 -2.6974959720471823e+00 1.4112711269282290e+00 -4.3450080370396371e+00
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13 3.2101040750219512e+00 -5.6398471877950103e+00 -2.6423924475815297e+00
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14 -1.5975565953368469e+00 2.9342810925550209e+00 -1.2140275865298065e+00
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15 2.4935036970858537e-01 2.6277960221730532e+00 3.8350672296198041e+00
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16 2.2983881227012040e+00 1.9756217936415919e+00 -2.9858853762440069e-01
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17 2.8571845980776760e+00 1.1223027952699007e+00 -3.5968200210128787e+00
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18 -2.5588071203219336e+00 3.5108104465300860e+00 -1.6268013233322405e+00
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19 3.3520450825724146e-01 2.4320717032393699e+00 1.0287083364839147e+00
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20 -2.9408027820616316e+00 -4.0357201708074690e+00 3.2760758612395446e+00
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21 3.8981096722540656e+00 -4.2828276034738719e+00 -3.0255747104582387e+00
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22 -5.2449803092896624e-02 3.1717644449437532e-01 -4.9066978279440920e-01
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23 2.8335715541582913e+00 -1.3103495891327928e+00 -1.3894589036862461e+00
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24 -1.1738278490333338e+00 -4.5963871457169594e+00 -7.5696287075479987e+00
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25 -8.8708092896852919e-01 6.4112028357891306e+00 5.5520748503912003e+00
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26 1.3008831370930214e+00 2.7149485745019954e+00 2.5587760376599125e+00
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27 -1.7161239459786466e+00 -3.3992793762475388e+00 3.0139214727180846e-01
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28 3.2413851210978728e-01 -1.0452296126623406e+00 1.8127133405971463e+00
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29 -4.7709944491920773e+00 -2.0540886904734537e+00 2.9398107325473637e+00
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run_vdwl: 50.80967653574212
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run_coul: 0
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run_stress: ! |2-
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1.6964019257997620e+01 1.3374610459106987e+02 8.5631071281489810e+01 -7.7012382600952538e+00 1.3050799639540994e+01 9.4359891162867768e+00
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run_forces: ! |2
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1 -1.6498742801461725e+00 7.9458366859205753e+00 1.5792641532745644e+00
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2 -5.1567739460204320e+00 1.1470966082131224e+00 -3.9137726487346503e+00
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3 -1.3037529243987507e+00 1.7515802619536196e+00 -6.5015904306500776e+00
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4 2.3122264862833846e+00 -2.1181128556463619e-02 -3.8503095693882400e-01
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5 4.3167980413755735e+00 -2.5972937929033248e+00 -3.4782104034020627e+00
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6 -1.4873716936425732e+00 -3.9845987484147591e+00 -3.4020078420460069e+00
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7 -1.0858797840411460e+00 2.9680464757729768e+00 -3.3459951889330386e-01
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8 -2.2499092867753534e+00 3.6722853740905297e+00 -6.2992039925451975e+00
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9 -2.5051919498749875e+00 5.8599502055953874e+00 1.7798228437096324e+00
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10 -2.6384139663560324e+00 1.1452340221570778e-01 -5.5258524018519473e-01
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11 -4.0547039006702077e+00 -3.3881108662213716e-01 -1.5314352114227030e+00
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12 6.4609812433047056e+00 -2.5816365006798168e+00 8.8827344389857288e-01
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13 -7.6195625131290399e+00 8.9306875852321035e+00 5.1759899355578947e+00
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14 -9.7114975816841920e-01 -3.2360064980701089e+00 -3.0896803730640281e+00
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15 3.9168838024715829e+00 1.6977195093117214e+00 -1.1725478539656109e-02
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16 3.6401235514546242e+00 -1.2790127612257688e+01 3.3138280013947901e+00
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17 3.4883517437783351e+00 -1.6447419909485159e+00 1.2914229020991159e+00
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18 -2.4735658124513322e+00 -8.7448278636992738e-01 2.7072570136789476e+00
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19 7.9917892531956058e-01 -7.8951319068539894e-01 -1.0060255839920997e+00
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20 1.3100540136254757e+00 1.9788456259986347e+00 -8.6748402949167835e-01
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21 2.8143134615088328e+00 -2.4640529944205558e+00 -2.9111292713583019e+00
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22 1.7204998870126813e+00 -1.3961680862721673e+00 -9.9373540602960608e-01
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23 -6.1595011069318306e-02 -2.3288990259306797e+00 -6.8015637749230851e-01
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24 -3.8390008193986003e-01 6.1276553447161553e-01 3.6595153343438795e+00
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25 2.4086934205863688e+00 6.3481567058055166e+00 9.3217643994212285e+00
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26 2.1374488075798599e+00 4.8638899444764738e-01 -1.2815175455531230e-01
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27 -4.0743583405522676e-01 -2.4014348666661940e+00 1.6377432524765785e+00
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28 1.2880709264348227e+00 3.5001180060614900e-01 1.2680051626091057e-01
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29 -2.5645435679969535e+00 -6.4149464608375721e+00 4.6048427232248912e+00
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...
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