92 lines
5.2 KiB
YAML
92 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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tags: slow
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date_generated: Fri Feb 26 23:09:32 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 pppm
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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 compute no
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kspace_style pppm 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 -5.3380089109820561e-01 7.2155327343076003e-02 -6.4995839884901041e-01
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2 2.2185875322484680e-01 -2.7128145328928288e-01 4.4430819530383792e-01
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3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02
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4 1.6001651340716752e-01 2.9558378059627823e-02 8.5693214116608518e-02
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5 1.6275100459619232e-01 7.6584006595777354e-02 1.2426528547390091e-01
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6 5.6490439308440110e-01 4.1320657922974241e-01 2.7969819009892993e-01
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7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01
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8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01
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9 2.0039925806920936e-01 3.1831970411992333e-01 6.2952234063424251e-01
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10 -4.8738273906586992e-02 1.0865586922557076e-01 1.1775613894975115e-01
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11 -8.2016811808923964e-02 1.4705711427078272e-01 1.3222050669232832e-01
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12 4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01
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13 -1.5093249187778054e-01 1.1313415612898116e-01 1.9846286553786163e-01
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14 -1.6836223571387490e-01 1.3293343676637576e-01 1.8754446270275082e-01
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15 -1.3379188301418798e-01 8.5032543358977100e-02 1.5811485446172857e-01
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16 -3.1188777394243405e-01 4.1810936604072857e-01 1.4965062866755092e+00
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17 8.5493835186739420e-02 -3.9854229885979447e-01 -1.7493312561847554e+00
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18 6.9867589966244481e-01 1.4639420783061876e+00 -3.0965163500459525e+00
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19 -2.6716338145739799e-01 -7.2846039701536602e-01 1.6650917698795229e+00
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20 -3.5626553189229609e-01 -6.3995561812940094e-01 1.5756477837397369e+00
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21 4.4025893611471584e-01 6.1567027909101457e-01 -2.6895268769090324e+00
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22 -2.3889778528890587e-01 -1.7883117923219155e-01 1.3448477070501001e+00
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23 -2.4658613617888409e-01 -3.2932960799757210e-01 1.3101915149971659e+00
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24 -3.9382183770453862e-02 1.6979935777765853e+00 -1.9453129091460315e+00
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25 1.8341768936664590e-01 -6.8620803816262377e-01 1.0348790372420780e+00
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26 -1.8898331950766731e-01 -9.6045905422358080e-01 9.2263060162261723e-01
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27 -8.8703295030819751e-01 1.6763273768328995e+00 -2.3730343634314357e+00
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28 5.6447523083760187e-01 -9.2688575759254921e-01 1.2664350211061197e+00
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29 4.4229414645406306e-01 -8.2044679859911973e-01 1.1598111868255623e+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 -5.3259384573169954e-01 7.2343442479244360e-02 -6.4422549162874732e-01
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2 2.2053391498293723e-01 -2.7201364101116554e-01 4.4076949093457746e-01
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3 -3.4447379090314430e-02 -9.4694674661238831e-03 -1.6417889942654796e-02
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4 1.6016276682838956e-01 2.9436532624636500e-02 8.4683311995258526e-02
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5 1.6255468363515604e-01 7.6571635959599649e-02 1.2307517890961592e-01
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6 5.6449491946803487e-01 4.1277143164539537e-01 2.7274254189385055e-01
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7 -3.2387631379542919e-01 -3.8977250063384861e-01 -5.8197535275639822e-01
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8 -1.5601840043236284e-01 -6.1016244566107780e-01 -5.3423191934932091e-01
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9 1.9941867802941349e-01 3.1794232031835917e-01 6.2506831136695484e-01
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10 -4.8912596825589856e-02 1.0877468216161247e-01 1.1679203284472287e-01
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11 -8.2218121418234605e-02 1.4744443377429173e-01 1.3118158753820347e-01
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12 4.4524245399599377e-01 -4.1926593560606901e-01 -4.8051851305744731e-01
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13 -1.5114177161990044e-01 1.1323876589364487e-01 1.9722651903331162e-01
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14 -1.6852962599836621e-01 1.3307375667073931e-01 1.8643999170668829e-01
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15 -1.3384866802244341e-01 8.4907777198653653e-02 1.5668357142999295e-01
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16 -3.1312759311103316e-01 4.1881775564218482e-01 1.4907425608784677e+00
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17 8.6528200223237872e-02 -3.9792296542860178e-01 -1.7433962300522441e+00
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18 7.0332437793279190e-01 1.4701303297989521e+00 -3.0857920946957131e+00
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19 -2.6838149533818761e-01 -7.3064327060441980e-01 1.6604149592304385e+00
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20 -3.5906756327225675e-01 -6.4339255615085011e-01 1.5702378180995722e+00
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21 4.4080988256823056e-01 6.0675455431313230e-01 -2.6790579378922010e+00
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22 -2.3880980602786145e-01 -1.7437592573993593e-01 1.3400027081402524e+00
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23 -2.4686646910528884e-01 -3.2562387819549216e-01 1.3050471137078268e+00
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24 -3.8092673727206643e-02 1.6927238208250392e+00 -1.9368790735466832e+00
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25 1.8218453365448570e-01 -6.8390524483590309e-01 1.0303361921439291e+00
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26 -1.8896768627223459e-01 -9.5757427848097887e-01 9.1850696749362526e-01
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27 -8.8794710219005546e-01 1.6763266026824684e+00 -2.3629604171529102e+00
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28 5.6498494843391078e-01 -9.2650208608251761e-01 1.2611336112813445e+00
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29 4.4260775222588289e-01 -8.2063364609097056e-01 1.1543704514456872e+00
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...
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