102 lines
5.6 KiB
YAML
102 lines
5.6 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:30 2022
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epsilon: 5e-13
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skip_tests: kokkos_omp
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prerequisites: ! |
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atom full
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pair lj/cut
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pair coul/cut
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: hybrid/overlay lj/cut 8.0 coul/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5 8
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1 2 lj/cut 0.01 1.75 8
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1 3 lj/cut 0.02 2.85 8
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1 4 lj/cut 0.0173205 2.8 8
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2 2 lj/cut 0.005 1 8
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2 3 lj/cut 0.01 2.1 8
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2 4 lj/cut 0.005 0.5 8
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2 5 lj/cut 0.00866025 2.05 8
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3 3 lj/cut 0.02 3.2 8
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3 5 lj/cut 0.0173205 3.15 8
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4 4 lj/cut 0.015 3.1 8
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4 5 lj/cut 0.015 3.1 8
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5 5 lj/cut 0.015 3.1 8
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* * coul/cut
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3 3 none
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extract: ! ""
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natoms: 29
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init_vdwl: 745.8729165577952
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init_coul: -138.51281549901438
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init_stress: ! |2-
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2.1433945387773583e+03 2.1438418525427405e+03 4.5749493230631624e+03 -7.5161300805564053e+02 2.2812993218099149e+00 6.7751226426357493e+02
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init_forces: ! |2
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1 -1.9649291084632637e+01 2.6691357149380127e+02 3.3265232188338541e+02
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2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
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3 -1.3530567831970495e+02 -3.8712983044177196e+02 -1.4566129338928388e+02
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4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
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5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
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6 -8.2989098462283039e+02 9.6019325436904921e+02 1.1479348548947717e+03
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7 6.6019203897045301e+01 -3.4002739206175022e+02 -1.6963964881803979e+03
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8 1.3359110241269076e+02 -9.8018932606492385e+01 3.8583797257557939e+02
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9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
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10 5.3089359350918085e+02 -6.0998285656765029e+02 -1.8376081267141316e+02
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11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
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12 2.0835873540321462e+01 9.8712254444709888e+00 -6.6533607886298407e+00
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13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
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14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
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15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
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16 4.6221076301291345e+02 -3.3124285139751140e+02 -1.1865012258764175e+03
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17 -4.5606960458862824e+02 3.2217194951510470e+02 1.1974188947377352e+03
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18 1.2642503785059469e+00 6.6487748605328285e+00 -9.8967964193854954e+00
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19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
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20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
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21 -6.9068952751967188e+01 -8.0138116375988346e+01 2.1538477896980064e+02
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22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
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23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
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24 3.4173068949839667e+01 -2.0194449586908348e+02 1.0982812303394964e+02
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25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
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26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
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27 4.8960638929347951e+01 -2.1594451942422438e+02 8.6425489362011916e+01
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28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
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29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
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run_vdwl: 716.3802195867241
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run_coul: -138.41949137400766
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run_stress: ! |2-
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2.0979303990927456e+03 2.1001765345686881e+03 4.3095704231054315e+03 -7.3090278796437826e+02 1.9971774954468970e+01 6.3854079301261561e+02
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run_forces: ! |2
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1 -1.6610877533029917e+01 2.6383021332799052e+02 3.2353483319348879e+02
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2 1.5330154436698174e+02 1.2380568506592064e+02 -1.8151165007810525e+02
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3 -1.3355888938990938e+02 -3.7933844699879148e+02 -1.4289670293816388e+02
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4 -7.7881120826204668e+00 2.1395098313701606e+00 -5.8946811108039316e+00
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5 -2.9015331574965137e+00 -3.3190957550906650e+00 1.2028358182322860e+01
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6 -8.0526764288323773e+02 9.1843645125221315e+02 1.0247463799396066e+03
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7 6.3415313059583099e+01 -3.1516725367592539e+02 -1.5545584841600896e+03
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8 1.2443895440675962e+02 -8.9966546620018491e+01 3.7528288654519253e+02
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9 7.8562021792928846e+01 7.6737772485099740e+01 3.4097956793351517e+02
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10 5.2084083656240523e+02 -5.9861234059469723e+02 -1.8138805681750645e+02
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11 -3.3489824667518393e+00 -4.7298446901938807e+00 -1.0148711690275450e+01
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12 2.0815589888478105e+01 9.8654168641522730e+00 -6.7785848461804141e+00
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13 7.6704892224392722e+00 -3.1868449584865046e+00 -1.5821377982473980e-01
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14 -4.5785422362324342e+00 1.1138107530543817e+00 -8.6501509346025998e+00
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15 -2.1389037192471316e-03 8.3343251445103643e+00 2.0653551218031234e+00
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16 4.3381854759590340e+02 -3.1216576452973555e+02 -1.1109981398263690e+03
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17 -4.2754398440828430e+02 3.0289566960675381e+02 1.1220989215843697e+03
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18 1.2114513551044401e+00 6.6180216089215458e+00 -9.8312525087926925e+00
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19 1.6542558848822984e+00 -1.6435031778340830e+00 5.6635143081937196e+00
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20 -3.4397798875877807e+00 -3.1640142907323199e+00 4.1983853511543821e+00
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21 -6.8058847895033125e+01 -7.8380439852912886e+01 2.1144611822725810e+02
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22 -1.0497864675042641e+02 -2.4878735013483009e+01 -1.5988818740798348e+02
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23 1.7253258234009186e+02 1.0200252121753527e+02 -5.1030908277968685e+01
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24 3.5760727178399790e+01 -2.0057598226072813e+02 1.1032480117076591e+02
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25 -1.4570194437506802e+02 2.0679739580300286e+01 -1.2162176434722556e+02
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26 1.0901404321356092e+02 1.7901646282634897e+02 1.2412667553028452e+01
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27 4.8033700837518651e+01 -2.1205635024551196e+02 8.4317526475629421e+01
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28 -1.7229323238986416e+02 7.0823275743089638e+01 -1.1557274387241809e+02
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29 1.2500309665422407e+02 1.4088628735688107e+02 3.1828917009980870e+01
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...
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