forked from lijiext/lammps
91 lines
5.2 KiB
YAML
91 lines
5.2 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 3 23:24:38 202
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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
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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 -5.1980382702370276e-01 7.3258075304451956e-02 -5.8884448723158389e-01
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2 2.0758813947304111e-01 -2.7757108805185410e-01 4.0635600067945321e-01
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3 -3.4162269342231516e-02 -9.2810719986610134e-03 -1.3960803397804172e-02
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4 1.6111410168417928e-01 2.8178491439087572e-02 7.4872176103915430e-02
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5 1.6027339196041890e-01 7.6270070662830550e-02 1.1158329890147675e-01
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6 5.5824056669963773e-01 4.0698687751960405e-01 2.0526733430432356e-01
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7 -3.2398437786476353e-01 -3.9262045586651578e-01 -5.2466373103793285e-01
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8 -1.4349016762576552e-01 -6.0681600869661745e-01 -4.6778484753127247e-01
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9 1.8943028615740204e-01 3.1355946051200367e-01 5.8202255534962255e-01
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10 -5.0682328587717741e-02 1.0961451557690000e-01 1.0735294596712240e-01
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11 -8.4288978483479590e-02 1.5072850462851256e-01 1.2088127897329901e-01
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12 4.5076807790973977e-01 -4.1932945491541757e-01 -4.4219745743275551e-01
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13 -1.5287203679376454e-01 1.1401561919320395e-01 1.8502790735060520e-01
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14 -1.6998846314430652e-01 1.3415927884910950e-01 1.7537521527696448e-01
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15 -1.3423922829745591e-01 8.3691443402437365e-02 1.4278856303472770e-01
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16 -3.2526936190980171e-01 4.2408124226172134e-01 1.4337375304794979e+00
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17 9.6846304115079843e-02 -3.9104740733329563e-01 -1.6848062309194085e+00
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18 7.4425878177027538e-01 1.5227615755558004e+00 -2.9766061468893517e+00
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19 -2.7858940546526562e-01 -7.4870903686235446e-01 1.6118351494098533e+00
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20 -3.8413421032359651e-01 -6.7334443114621845e-01 1.5152763453466962e+00
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21 4.4515061502690262e-01 5.2577042821115849e-01 -2.5732230168224519e+00
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22 -2.3762513779500216e-01 -1.3400179724368511e-01 1.2909924316971939e+00
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23 -2.4898516961698239e-01 -2.9194672275828559e-01 1.2530985642393218e+00
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24 -2.6593815203818413e-02 1.6406769074122960e+00 -1.8544569335844177e+00
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25 1.7083608172105313e-01 -6.6089022431384736e-01 9.8590534016646236e-01
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26 -1.8834656537880107e-01 -9.2932512613827800e-01 8.7793044793919206e-01
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27 -8.9324096844002610e-01 1.6739957225114674e+00 -2.2613266808654351e+00
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28 5.6833293449309008e-01 -9.2164016708225627e-01 1.2078156319956979e+00
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29 4.4345703028566219e-01 -8.2122522063329662e-01 1.0997516184969873e+00
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...
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