forked from lijiext/lammps
100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 3 23:45:21 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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pair lj/long/coul/long
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kspace pppm/disp
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pre_commands: ! ""
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post_commands: ! |
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pair_modify compute no
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kspace_style pppm/disp 1.0e-5
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kspace_modify gewald 0.3
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kspace_modify force/disp/real 0.001
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kspace_modify force/disp/kspace 0.005
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: lj/long/coul/long long long 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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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: 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 -5.2063665240580304e-01 8.3117174771044994e-02 2.1710553061105919e-01
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2 2.1601827260236847e-01 -2.8016528049927236e-01 -1.3591952614670588e-01
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3 -3.4432215176582161e-02 -9.2969634192587840e-03 1.9961232370677446e-02
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4 1.6306726209806033e-01 2.8786549069047165e-02 -7.8208050743167903e-02
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5 1.6009445181310883e-01 7.5390408181996160e-02 -3.8094767180636785e-02
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6 5.6298151562100762e-01 4.1542447598654658e-01 -6.7791198174917133e-01
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7 -3.4300451974980500e-01 -3.9964506991054849e-01 3.9320824352606026e-01
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8 -1.4142515692900004e-01 -6.1660561002020808e-01 3.3900672595857140e-01
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9 1.8213225561965096e-01 3.2051754859596393e-01 4.8853859046917199e-02
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10 -5.1723639442303203e-02 1.1066301783222390e-01 -1.4630807761208302e-02
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11 -8.4678058369544423e-02 1.5112790273586052e-01 -3.8738044897580211e-02
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12 4.5699904505903677e-01 -4.2669026930667636e-01 3.4269645808188268e-02
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13 -1.5598835969251931e-01 1.1631509525063176e-01 2.7153412789879639e-02
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14 -1.7221337203050516e-01 1.3669712677783563e-01 1.0369878812339910e-02
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15 -1.3782779344391230e-01 8.5593474649625828e-02 -1.4720273031405258e-02
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16 -3.4369316088907587e-01 4.3346685868907336e-01 5.3236256256457959e-01
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17 1.3538278753205454e-01 -4.1462545726541405e-01 -7.8796138998558574e-01
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18 7.3415233880806918e-01 1.5438361926483080e+00 -1.3966000629331021e+00
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19 -2.6063767988527092e-01 -7.7482774729450687e-01 7.7091062731972437e-01
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20 -3.9385562601055984e-01 -7.0172487075387224e-01 7.3370273486582926e-01
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21 5.1733050331473385e-01 5.4559610538894554e-01 -1.1689506336009874e+00
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22 -2.9387190573339306e-01 -1.2189007494364081e-01 5.8134095059864566e-01
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23 -2.8706798326024441e-01 -2.9348783341522749e-01 5.5777413375150087e-01
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24 6.6457368022480215e-02 1.7439494242325981e+00 -2.7726651502712907e-01
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25 1.2870877789543181e-01 -7.0262682838938462e-01 2.2742569486907904e-01
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26 -2.2250574243712537e-01 -9.7585470988712553e-01 7.4660935648110785e-02
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27 -8.5844122383306787e-01 1.6509125140839234e+00 -9.3102293070927045e-01
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28 5.7189426742634641e-01 -9.1541730629929896e-01 5.3936973405364341e-01
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29 4.1117277680741127e-01 -8.0575703425866285e-01 4.4334214960702872e-01
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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 -5.0724598451125813e-01 8.4605906369026526e-02 2.4023539149455228e-01
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2 2.0183966461590086e-01 -2.8652609887043412e-01 -1.4881116802703487e-01
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3 -3.4147445391883309e-02 -9.0985418694004179e-03 2.1042515097089792e-02
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4 1.6416134037391608e-01 2.7477073712338231e-02 -8.1855695266502687e-02
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5 1.5784365489264773e-01 7.5090836947964298e-02 -4.3440014022451554e-02
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6 5.5681646945073815e-01 4.0940181912948942e-01 -7.1003391670312455e-01
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7 -3.4329815357999571e-01 -4.0290748897004808e-01 4.1415876123613821e-01
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8 -1.2888712765002303e-01 -6.1329574858632774e-01 3.7309574020498021e-01
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9 1.7178353039292121e-01 3.1601173898527257e-01 2.7141518403095730e-02
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10 -5.3449155548040729e-02 1.1159998980917359e-01 -1.9268569826734024e-02
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11 -8.6642220167132120e-02 1.5467188146362182e-01 -4.2774265441850812e-02
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12 4.6235239432856173e-01 -4.2652828743106036e-01 5.4131651032430401e-02
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13 -1.5768561343589776e-01 1.1701385898496135e-01 2.1050787714544144e-02
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14 -1.7354096508181352e-01 1.3780484347028346e-01 5.7024298471180790e-03
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15 -1.3806854613337141e-01 8.4207238294398579e-02 -2.2556652594670781e-02
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16 -3.5565033729310813e-01 4.3996598309257018e-01 5.1071457472743487e-01
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17 1.4535098395259033e-01 -4.0858029554870284e-01 -7.6531543239893896e-01
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18 7.7795133365898461e-01 1.5992575494701202e+00 -1.3495042526783001e+00
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19 -2.7225702249513323e-01 -7.9245427732289586e-01 7.5607852632115080e-01
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20 -4.2043594981468596e-01 -7.3261035203161751e-01 7.1087835856347847e-01
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21 5.1948646341798976e-01 4.5851140631741866e-01 -1.1167896092963290e+00
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22 -2.9052480659030144e-01 -7.9491449232363828e-02 5.5868278913981273e-01
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23 -2.8785397967498427e-01 -2.5762428267824639e-01 5.3272370781608880e-01
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24 8.0806567629280387e-02 1.6935240826607170e+00 -2.6086970148264382e-01
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25 1.1647619572965967e-01 -6.8024758153127540e-01 2.1445540659082424e-01
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26 -2.2418447745919995e-01 -9.4911802200180651e-01 6.5472960110187495e-02
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27 -8.6711854896855400e-01 1.6456499265079672e+00 -8.8271588128156575e-01
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28 5.7625556131334965e-01 -9.0893365323015285e-01 5.1303862930349953e-01
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29 4.1417479755849967e-01 -8.0454472919014908e-01 4.1621524549683497e-01
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...
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