88 lines
5.3 KiB
YAML
88 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:27 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond table
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: table linear 1000
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bond_coeff: ! |
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1 ${input_dir}/bond_table.txt harmonic_1
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2 ${input_dir}/bond_table.txt harmonic_2
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3 ${input_dir}/bond_table.txt harmonic_3
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4 ${input_dir}/bond_table.txt harmonic_4
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5 ${input_dir}/bond_table.txt harmonic_5
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equilibrium: 5 1.5 1.1 1.3 1.2 1.0
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extract: ! ""
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natoms: 29
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init_energy: 4.83475893645922
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init_stress: ! |-
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-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
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init_forces: ! |2
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1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
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2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
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3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
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4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00
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5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
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6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
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7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
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8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
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9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
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10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01
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11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00
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12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00
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13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
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14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00
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15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00
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16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01
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17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01
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18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
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19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
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20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
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21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
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22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
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23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
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24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00
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25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
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26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01
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27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
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28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
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29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
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run_energy: 2.86713114422879
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run_stress: ! |-
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-3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01
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run_forces: ! |2
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1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
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2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
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3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
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4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00
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5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
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6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
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7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
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8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
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9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
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10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00
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11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00
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12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00
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13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
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14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00
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15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00
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16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00
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17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01
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18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
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19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
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20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
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21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
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22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
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23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
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24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00
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25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00
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26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01
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27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
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28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
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29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
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...
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