93 lines
5.3 KiB
YAML
93 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:25 2021
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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
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kspace ewald
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pre_commands: ! |
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boundary p p f
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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pair_modify compute no
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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 slab 3.0
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01
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2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01
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3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02
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4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02
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5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01
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6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01
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7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01
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8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01
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9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01
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10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01
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11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01
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12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01
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13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01
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14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01
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15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01
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16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00
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17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00
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18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00
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19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00
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20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00
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21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00
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22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00
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23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00
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24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00
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25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00
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26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01
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27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00
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28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00
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29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+00
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -5.3240971652478197e-01 7.2662007649900454e-02 -6.4319369060623865e-01
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2 2.2032881756593048e-01 -2.7211835680193924e-01 4.4103068648940624e-01
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3 -3.4442523560537473e-02 -9.4760570529239599e-03 -1.6456958006293293e-02
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4 1.6024083918315699e-01 2.9472311151425422e-02 8.4899809110566327e-02
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5 1.6261503246136524e-01 7.6511331500006385e-02 1.2281819080707146e-01
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6 5.6441897462404023e-01 4.1344676319727597e-01 2.7483786019095929e-01
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7 -3.2367777069768117e-01 -3.9036009334137783e-01 -5.8332682789170642e-01
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8 -1.5581134124967011e-01 -6.1055500735975621e-01 -5.3657351140032716e-01
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9 1.9938443843470044e-01 3.1796152466827426e-01 6.2450010174801451e-01
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10 -4.8892582457538983e-02 1.0879847210697292e-01 1.1715923016758441e-01
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11 -8.2148725964118818e-02 1.4740454521166788e-01 1.3116021963236582e-01
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12 4.4505491208361719e-01 -4.1959653337744379e-01 -4.8065185547205869e-01
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13 -1.5112416620011043e-01 1.1330201855747159e-01 1.9720626422247758e-01
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14 -1.6841447561111805e-01 1.3315142218964690e-01 1.8666762212816290e-01
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15 -1.3383846488923778e-01 8.4999260974757351e-02 1.5690684481513745e-01
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16 -3.1328268415395372e-01 4.1914028562203065e-01 1.4905599445033182e+00
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17 8.6544860254272910e-02 -3.9776769864878547e-01 -1.7431463319937088e+00
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18 7.0232772906269469e-01 1.4701180246139793e+00 -3.0874003824638456e+00
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19 -2.6819196904948334e-01 -7.3075435878278583e-01 1.6612303444152468e+00
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20 -3.5852191542836981e-01 -6.4331427936359975e-01 1.5710944076581728e+00
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21 4.4063933010913053e-01 6.0712871136926405e-01 -2.6801307674594952e+00
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22 -2.3900037343651515e-01 -1.7454387596089130e-01 1.3411644457438909e+00
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23 -2.4652348910112923e-01 -3.2571379987297244e-01 1.3056099466514122e+00
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24 -3.8507158808220282e-02 1.6919960279067727e+00 -1.9377647455649583e+00
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25 1.8219260769847390e-01 -6.8375891682469636e-01 1.0304856820631243e+00
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26 -1.8859041735877854e-01 -9.5721094090409375e-01 9.1886856280288409e-01
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27 -8.8792896329166382e-01 1.6758865392382769e+00 -2.3632721696314696e+00
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28 5.6489553637327727e-01 -9.2622577936352402e-01 1.2615138269285648e+00
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29 4.4266365993224582e-01 -8.2058354830293689e-01 1.1542032504117463e+00
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...
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