79 lines
4.9 KiB
YAML
79 lines
4.9 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:00 2022
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epsilon: 1.5e-10
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skip_tests:
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prerequisites: ! |
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atom full
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fix rattle
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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 rattle 1.0e-5 20 4 m 4.00794
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |2-
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3.9891557116166902e+00 3.7983351717164044e+00 7.6152694943746113e+01 5.7163462651704755e-01 3.0839737670732816e+01 3.0066936263199256e+01
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run_pos: ! |2
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1 -2.6863205200662160e-01 2.4924200251053037e+00 -1.6940797171640176e-01
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2 3.0314855494325726e-01 2.9555142432096928e+00 -8.4661597718762538e-01
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3 -7.0471630526135665e-01 1.2320076232474173e+00 -6.3059972306932599e-01
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4 -1.5777965340711875e+00 1.4826179820456016e+00 -1.2510232575394136e+00
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5 -9.0838614372574056e-01 9.2479324973625643e-01 4.0580653202950134e-01
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6 2.4793967906065856e-01 2.8343287430301523e-01 -1.2316652319085841e+00
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7 3.4143850947000237e-01 -2.2651528366236746e-02 -2.5292473574049552e+00
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8 1.1730749609547400e+00 -4.9001540353149170e-01 -6.4332649946665266e-01
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9 1.3845859932368008e+00 -2.4786933347311196e-01 3.0357812296279735e-01
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10 2.0524841105948015e+00 -1.4583699771496379e+00 -9.7983952239393757e-01
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11 1.7850840352923341e+00 -1.9987544346588606e+00 -1.8998839983899072e+00
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12 3.0095045212033247e+00 -4.8782153578035059e-01 -1.6261252340942491e+00
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13 4.0351185088311556e+00 -8.8522351740509708e-01 -1.6398224375630548e+00
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14 2.6123239686628956e+00 -4.1890190267120403e-01 -2.6495985815028571e+00
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15 2.9701534707934725e+00 5.4105345536479910e-01 -1.2389976744608262e+00
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16 2.6747027555918970e+00 -2.4124113563394012e+00 -2.3415671532678806e-02
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17 2.2153595673079209e+00 -2.0898013762372751e+00 1.1963177401330007e+00
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18 2.1369701694435119e+00 3.0158507393675174e+00 -3.5179348311269880e+00
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19 1.5355837135166919e+00 2.6255292354443638e+00 -4.2353987776659867e+00
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20 2.7727573004750279e+00 3.6923910448253729e+00 -3.9330842457663850e+00
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21 4.9040128074584084e+00 -4.0752348173558683e+00 -3.6210314712921452e+00
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22 4.3582355554470675e+00 -4.2126119427230533e+00 -4.4612844196479138e+00
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23 5.7439382849367417e+00 -3.5821957939146403e+00 -3.8766361296113812e+00
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24 2.0689243589978767e+00 3.1513346914192564e+00 3.1550389757754025e+00
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25 1.3045351338498816e+00 3.2665125711118623e+00 2.5111855260643079e+00
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26 2.5809237403158591e+00 4.0117602606099725e+00 3.2212060529034496e+00
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27 -1.9611343131186747e+00 -4.3563411932863181e+00 2.1098293116020814e+00
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28 -2.7473562684591109e+00 -4.0200819932508631e+00 1.5830052163456609e+00
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29 -1.3126000191565619e+00 -3.5962518039874860e+00 2.2746342468906682e+00
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run_vel: ! |2
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1 7.7370763703885972e-03 1.5916623177089917e-02 5.0460584330822445e-03
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2 6.5186940562006442e-03 6.0087223948101067e-03 -2.7579528931744287e-03
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3 -7.3639039999207788e-03 -1.2783111443358811e-02 -3.3210723356919382e-03
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4 -5.8962208660568579e-03 -5.9658659155316304e-03 -2.6327244609218271e-03
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5 -1.0929657512764201e-02 -9.6585946726249344e-03 -3.0956201839590124e-03
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6 -4.0123707366837999e-02 4.7187394112882822e-02 3.6871538264127757e-02
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7 9.1133487010599461e-04 -1.0132608633652495e-02 -5.1595915280728183e-02
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8 7.0088514431851413e-03 -4.2477252839068927e-03 3.0986345119599783e-02
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9 4.6374036922998555e-03 7.0470301756850907e-03 2.8627719728916035e-02
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10 3.0611231933355295e-02 -2.7617219870000747e-02 -1.2129568539940891e-02
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11 -7.2060626580151173e-03 -9.4599495517301551e-03 -1.1803018293165216e-02
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12 1.5103726570079676e-03 -8.6499790408049997e-04 -2.9343732292293465e-03
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13 4.0387984545004188e-03 5.5920103447542682e-03 -9.5141435774168082e-04
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14 3.7449566583612104e-03 -5.7205267373051502e-03 -4.1285172459609052e-03
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15 -1.6192412735192840e-03 -4.5860921043834090e-03 6.6371157403290531e-03
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16 1.8683716258419514e-02 -1.3263096088946387e-02 -4.5607321000772597e-02
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17 -1.2893753425925242e-02 9.7485795481257083e-03 3.7300775385778646e-02
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18 -8.0065894051881104e-04 -8.6270684963651932e-04 -1.4483015146944881e-03
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19 1.2452389852680478e-03 -2.5061098313021992e-03 7.2998634573395666e-03
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20 3.5930058838403154e-03 3.6938858373569169e-03 3.2322734729321036e-03
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21 -1.4689219027528948e-03 -2.7352134530946943e-04 7.0581593448005079e-04
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22 -7.0694199260273186e-03 -4.2577148857392616e-03 2.8079115157198702e-04
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23 6.0446963222438423e-03 -1.4000131442962716e-03 2.5819754631691569e-03
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24 3.1926442964369620e-04 -9.9445591935644361e-04 1.5000033448111768e-04
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25 1.3789825021844635e-04 -4.4335889596263606e-03 -8.1808100227326308e-04
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26 2.0485904735292647e-03 2.7813359659683355e-03 4.3245727170611661e-03
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27 4.5604110580961169e-04 -1.0305524671180911e-03 2.1188063421234002e-04
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28 -6.2544520944133042e-03 1.4127711036803785e-03 -1.8429821866102578e-03
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29 6.4110628696208540e-04 3.1273432221612493e-03 3.7253671295737097e-03
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...
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