forked from lijiext/lammps
91 lines
5.3 KiB
YAML
91 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:17 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair coul/long/cs
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: coul/long/cs 8.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 0
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natoms: 29
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init_vdwl: 0
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init_coul: 225.821984927182
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init_stress: ! |-
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-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
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init_forces: ! |2
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1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01
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2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00
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3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02
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4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01
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5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02
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6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00
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7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00
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8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00
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9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00
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10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01
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11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01
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12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00
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13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01
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14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02
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15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00
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16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00
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17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00
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18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00
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19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00
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20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00
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21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00
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22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00
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23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00
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24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00
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25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00
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26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00
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27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00
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28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00
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29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01
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run_vdwl: 0
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run_coul: 224.909818302574
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run_stress: ! |-
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-2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00
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run_forces: ! |2
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1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01
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2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00
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3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02
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4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01
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5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02
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6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00
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7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00
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8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00
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9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00
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10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01
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11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01
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12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00
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13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01
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14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02
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15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00
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16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00
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17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00
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18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00
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19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00
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20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00
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21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00
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22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00
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23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00
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24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00
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25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00
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26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01
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27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00
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28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00
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29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02
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...
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