forked from lijiext/lammps
95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:30 202
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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/cg
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pre_commands: ! ""
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post_commands: ! |
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set atom 22*23 charge 0.0
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set atom 25*26 charge 0.0
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set atom 28*29 charge 0.0
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set type 5 charge 0.0
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comm_style tiled
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pair_modify compute no
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kspace_style pppm/cg 1.0e-6
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kspace_modify gewald 0.3
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balance 0.0 rcb
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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 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01
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2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02
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3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02
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4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02
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5 7.8220840962476321e-02 5.8018673691041286e-02 -6.0298251586383647e-02
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6 1.6642601835640428e-02 5.4813636460583826e-01 -5.9948263006137181e-01
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7 7.4422159409041455e-02 -5.2976037824286260e-01 2.8745376504092163e-01
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8 5.1715645698484136e-01 -8.4224353212928849e-01 3.9252943496496401e-01
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9 -2.8698074414725644e-01 3.8846246184711297e-01 -8.8735165696061394e-02
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10 -1.4119088048501882e-01 1.7101059256234674e-01 -2.1093128275588843e-02
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11 -1.9802109162868770e-01 2.3799905238132363e-01 -6.9205308272233729e-02
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12 5.9829442228003460e-01 -6.6570589694338889e-01 1.8052289946052447e-01
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13 -1.4432183109305963e-01 2.1119613677613439e-01 -3.7953547334912435e-02
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14 -2.1057539442776216e-01 1.9833568369952351e-01 -4.3863660550604380e-02
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15 -1.8510184013940739e-01 1.4558620355697388e-01 -6.3736986322272177e-02
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16 -8.7068540567994446e-01 8.0781838347116530e-01 7.4023620199055895e-01
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17 6.8573068239024604e-01 -5.4365714223217854e-01 -9.1523962812961923e-01
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18 9.0711753065407197e-01 1.6157336473023263e+00 -1.6708191809635238e+00
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19 -3.2812987976759644e-01 -8.1654277506424433e-01 9.6628327138680947e-01
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20 -4.4090177907687206e-01 -7.7838783137249912e-01 8.4583048867481425e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01
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2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02
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3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02
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4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02
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5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02
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6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01
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7 7.1172361943358894e-02 -5.3339808852688553e-01 3.1182624682757953e-01
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8 5.1931682876258478e-01 -8.4009257264924786e-01 4.1437713723636871e-01
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9 -2.8926485235033661e-01 3.8545218869697995e-01 -9.6445715585120301e-02
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10 -1.4130393273230371e-01 1.7154601844601167e-01 -2.4319589810512892e-02
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11 -1.9820651458435656e-01 2.3998861307221755e-01 -7.2850168561931314e-02
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12 6.0180481293740029e-01 -6.6352386739919189e-01 1.9241766558675899e-01
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13 -1.4512210035912929e-01 2.1001807770143230e-01 -4.0833849803347325e-02
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14 -2.1221325118484802e-01 1.9911652392243312e-01 -4.7359593324180368e-02
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15 -1.8584239277230100e-01 1.4355785962059972e-01 -6.8625732013099072e-02
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16 -8.6818324744564379e-01 8.1248951063969599e-01 7.2669223824162077e-01
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17 6.8330419262914510e-01 -5.4635175697697436e-01 -9.0599066050100585e-01
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18 9.4795190549104413e-01 1.6607978960168899e+00 -1.6003547491287762e+00
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19 -3.4101870572315529e-01 -8.2840317570845334e-01 9.3657904772766076e-01
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20 -4.6581300504277079e-01 -8.0258437941651817e-01 8.0884475080737095e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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