forked from lijiext/lammps
124 lines
8.1 KiB
YAML
124 lines
8.1 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:22 202
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epsilon: 1e-07
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prerequisites: ! |
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pair airebo/morse
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.airebo
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pair_style: airebo/morse 3.0 1 1
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pair_coeff: ! |
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* * CH.airebo-m C H
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extract: ! ""
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natoms: 48
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init_vdwl: -184.906791169779
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init_coul: 0
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init_stress: ! |-
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-1.9905840837585734e-01 9.9992116160260081e-01 -8.7107008837839661e-01 3.8867690764878343e-01 1.6780936142412156e-01 1.2045504927890958e+00
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init_forces: ! |2
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1 -2.0517729766528860e-02 -1.4262995534169765e-02 -7.7963887627594861e-02
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2 -2.3292944549651143e-02 -6.7249828039017299e-03 -7.6793499917455169e-02
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3 -1.4092849573913088e-02 3.1805962926497053e-02 -3.4138357265727254e-02
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4 2.1899004604710474e-03 -4.1989704976489765e-03 6.0201335634925482e-03
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5 2.0241700654822448e-02 -1.5556027189412708e-02 2.6728671619349303e-02
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6 1.1456048207589772e-02 4.4358273015205740e-03 9.1675791034385529e-02
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7 -3.4229132775085536e-01 -1.1972452864837069e+00 -5.5203863487263571e-01
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8 5.6656469172808935e-02 2.2263235858918210e-02 -2.8744416882031344e-03
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9 7.0652957250645796e-03 1.2292922029980341e-03 6.8027547762351426e-02
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10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02
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11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01
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12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02
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13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02
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14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02
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15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02
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16 1.2765577695696089e-02 2.6181592218778943e-02 1.3256906225680189e-02
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17 1.5271823911694370e-02 -1.9104098352645177e-02 1.4787739004554422e-02
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18 -9.5060935539167460e-03 1.9643783746141224e-03 5.6998482114197217e-02
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19 1.4229646387889518e-02 -3.5381316056916153e-03 7.7461982718596972e-03
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20 4.5404064978554808e-02 -9.7586517126307219e-03 3.8251778495346195e-02
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21 -6.3057799134156184e-02 -5.1054562301407494e-02 2.3619313205612120e-02
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22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03
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23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02
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24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02
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25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
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26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
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27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
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28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
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29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
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30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
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31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
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32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
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33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
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34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
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35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
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36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
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37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03
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38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02
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39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03
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40 1.0568584242762576e-02 1.9565157477192006e-03 -2.0095242662941738e-04
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41 3.2440796644272754e-02 -1.6908051806037914e-02 -1.3019233412209725e-02
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42 9.0435754174252661e-03 6.5794830651171431e-03 -3.6354784764202321e-02
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43 -4.9001503636347888e-03 2.6746242116619755e-02 9.4368754420029784e-03
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44 4.8308252882241862e-03 -5.8630425989018757e-03 -1.0391993922486365e-02
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45 1.9202706435960823e-02 -3.5826931807379711e-02 -1.1278558300301649e-02
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46 -1.2686955525069661e-02 1.5757428775066942e-02 7.5875168576671499e-03
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47 1.3552850486712849e-02 -1.4399850633487542e-03 1.9372348907855261e-02
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48 -3.5635040678223824e-02 1.8069673365221146e-02 4.9559034910065504e-02
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run_vdwl: -184.884287638713
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run_coul: 0
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run_stress: ! |-
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-1.7553297389663807e+00 -2.0601635049893026e+00 -1.2914715105335668e+00 -1.2164852300255997e-01 -4.6612665537491982e-01 -1.7584106513907777e-01
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run_forces: ! |2
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1 -4.7056658298582076e-04 -1.4634222942799394e-01 -3.1706476526805027e-01
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2 -1.3535142579879833e-01 -3.4314289056189752e-02 -1.0367582735591681e-01
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3 6.8650003463217715e-02 -8.3697069795512120e-03 9.6833809476059018e-02
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4 4.2071591222775861e-01 1.7283632620651795e-01 3.9136383645688072e-01
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5 -1.7865994780460992e-01 -1.4611726831783364e-01 -1.1398589448509859e-01
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6 -1.7784101851934428e-01 4.5618526085822425e-02 1.8657271970413374e-02
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7 2.3090519777513271e-01 9.6499512779086294e-01 3.5569275071901496e-01
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8 6.8680141620648019e-02 -6.5043644160050693e-02 3.3101755591902426e-02
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9 1.4039981406452870e-02 -5.8844391944973380e-02 9.9688858750920539e-02
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10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01
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11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01
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12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01
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13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02
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14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02
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15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02
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16 -1.0939749808088689e-01 7.0297915308787498e-02 -2.0655632465075238e-01
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17 6.6926827327773053e-02 -4.4104673887093666e-02 3.3117350168894881e-02
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18 8.4614454722492821e-02 -1.0145181052862164e-01 1.6550368839223134e-01
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19 -4.1619642190982541e-02 -9.6396190853089911e-02 4.1403847715373324e-02
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20 -1.9839035226178811e-01 2.1599992066411777e-01 -1.3457232824090459e-02
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21 1.5383852967224548e-01 -7.2701207696353312e-02 -5.0818378502930973e-04
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22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02
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23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02
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24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03
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25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
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26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
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27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
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28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
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29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
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30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02
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31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02
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32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02
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33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02
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34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02
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35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02
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36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01
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37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01
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38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02
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39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02
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40 2.4863765861074733e-01 -8.9429039881233977e-02 -1.8767583738581864e-01
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41 -9.8668584541866278e-02 -5.0568392084021939e-02 9.8367911149062015e-02
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42 -4.9260030547804493e-02 4.8085923600047889e-02 -1.2364163270556597e-02
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43 -1.1397987292289991e-02 -1.4101799789272826e-01 -1.4770764058051941e-01
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44 6.9144141741118775e-03 -2.2619416778199885e-03 -6.2863438078055783e-03
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45 1.0662201618495948e-01 1.1264787973634517e-01 1.1636487874690335e-02
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46 -1.4095023595362419e-01 1.1420276586190301e-01 1.2027784751424971e-01
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47 1.8817799678511232e-01 7.9435207983366785e-02 -1.2950610265865653e-01
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48 6.5358179209163397e-02 -1.3591423997672408e-01 1.4351569940761391e-01
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...
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