92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Wed Jun 5 18:31:11 2024
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epsilon: 1e-12
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skip_tests:
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prerequisites: ! |
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atom full
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angle spica
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pair lj/spica
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pre_commands: ! |
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variable write_data_pair index ij
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post_commands: ! |
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pair_style lj/spica 8.0
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input_file: in.spica
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angle_style: spica
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angle_coeff: ! |
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1 33.5 110.1
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2 46.1 111.3
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3 40.0 120.0
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4 33.0 108.5
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equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 38.36438529349082
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init_stress: ! |2-
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6.2288484633192937e+01 -2.4958587357033732e+01 1.5261156310077459e+02 2.7527094178009044e+01 4.2708401447133369e+01 -2.5265950282815652e+01
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init_forces: ! |2
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1 1.7230431704651284e+01 4.0071311825737794e+01 2.5153895595391262e+01
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2 1.4681450443715043e+01 9.4049099264163125e+00 -2.0102364558934152e+01
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3 -1.9308548347980725e+01 -2.8460741684874360e+01 6.4339170989100403e+00
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4 -5.2290857572683347e+00 -9.4927850504411957e+00 1.8003472602849664e+00
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5 -1.6382493884699279e+01 -1.4784175400797803e+01 -6.1931262199840624e+00
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6 -5.4493064751680564e+01 7.5613258287794565e+01 6.9941734306087866e+01
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7 -4.7395486031142198e+01 3.7640428970968820e+00 -2.4566126298992822e+02
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8 4.8960191044380039e+01 -4.5712855041323763e+01 1.9415466008820243e+02
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9 -8.3924213860655783e+00 2.4590103192063562e+01 3.2878160380265854e+01
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10 6.8038129570966305e+01 -4.6569300903873433e+01 -7.6671701712056688e+01
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11 -2.1258622382772373e+01 -7.4008599257925383e+00 8.3610564111488799e+00
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12 5.9901920466154710e+00 -3.0542621446562030e+00 -7.5713636171526382e+00
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13 1.4189850824692691e+00 1.0835451791895949e+00 4.9993493214959894e-01
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14 1.1355220599075533e+01 2.4997321466757656e+00 -5.2256561116849181e+00
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15 1.3933035015335755e+00 -2.0786326583247088e+00 8.7283364302611144e+00
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16 4.5875574605935235e+01 -2.7754880718666161e+01 -1.0582764215323260e+02
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17 -4.2451226361036497e+01 2.8306085448648393e+01 1.1928362036932688e+02
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18 5.2926497658556788e-02 7.0441277800577096e-01 -2.9584690206819020e+00
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19 -8.6276212064612834e-01 -1.0756990560638664e+00 1.2826229074637665e+00
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20 7.9148971075772434e-01 3.3735689913016514e-01 1.7102043999486722e+00
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21 -5.9956840446092086e+00 -6.6440354071373493e+00 1.8013592125677949e+01
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22 -1.4065918957775763e+01 -4.6031498182035513e+00 -1.5782854315475038e+01
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23 2.0049558879496164e+01 1.1260925334020174e+01 -2.2177902350101499e+00
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24 3.2508269160599186e+00 -1.9979416528015960e+01 1.0409971951734974e+01
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25 -1.6060493526274090e+01 9.4218054960789366e-01 -1.2854339891002313e+01
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26 1.2797730884335980e+01 1.9024610945429981e+01 2.4201678955447798e+00
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27 5.3169168679178105e+00 -2.2776165356368182e+01 9.1726846500285717e+00
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28 -1.9217628865768805e+01 7.5096140408582208e+00 -1.2798872429928149e+01
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29 1.3910508062151619e+01 1.5274870243863951e+01 3.6205364526432242e+00
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run_energy: 38.176417113761396
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run_stress: ! |2-
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6.1357382915550481e+01 -2.4715660959892247e+01 1.5186466302604836e+02 2.7218614858138846e+01 4.2112515489269541e+01 -2.5607593286714120e+01
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run_forces: ! |2
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1 1.7145760907927180e+01 4.0174672565571342e+01 2.5205552180237635e+01
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2 1.4615170171901832e+01 9.2708448155131897e+00 -2.0078351161345097e+01
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3 -1.9027637897644411e+01 -2.8642960432918144e+01 6.2314807077302952e+00
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4 -5.2736618463889080e+00 -9.3424901289763778e+00 1.9422015848783882e+00
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5 -1.6468832074580213e+01 -1.4729606520686309e+01 -6.2023333708615995e+00
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6 -5.3718294227422540e+01 7.4801671388546964e+01 6.8368190594240389e+01
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7 -4.7118098933035071e+01 3.8739803262288781e+00 -2.4290995583077535e+02
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8 4.7876325968669121e+01 -4.4923173742504034e+01 1.9297993934786507e+02
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9 -8.3824572561250399e+00 2.4542635562122975e+01 3.2839238074098198e+01
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10 6.8198580866574645e+01 -4.6830380612887495e+01 -7.6629764788623447e+01
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11 -2.1232237676690062e+01 -7.3683045541850962e+00 8.3643364257797792e+00
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12 5.6908584692226185e+00 -2.9956405260312478e+00 -7.3282063658600993e+00
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13 1.3684378256951288e+00 9.7105537426706034e-01 5.7801503997630133e-01
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14 1.1379285236061559e+01 2.6704814459393837e+00 -5.2142720262734468e+00
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15 1.5246096380310767e+00 -1.9886210527177606e+00 8.4529064022347313e+00
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16 4.5766629638536287e+01 -2.7729192853260034e+01 -1.0555847936417963e+02
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17 -4.2311907917867423e+01 2.8269504758036135e+01 1.1894203420097222e+02
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18 4.5978604531469895e-02 6.0605282956542328e-01 -2.5489959663795330e+00
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19 -7.4282409641952973e-01 -9.2821937232343465e-01 1.1099668747784261e+00
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20 6.7850316938866917e-01 2.8824602749664086e-01 1.4733945401265087e+00
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21 -6.1707359561298754e+00 -6.7761831890615607e+00 1.8428059527969836e+01
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22 -1.3998960882672469e+01 -4.5334962854737153e+00 -1.5964259983712697e+01
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23 2.0157648747423554e+01 1.1323428247127397e+01 -2.4508469770619676e+00
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24 3.5283602170234043e+00 -2.0588385440875950e+01 1.0846305899711011e+01
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25 -1.6431076320543696e+01 1.1358029038847810e+00 -1.3239288833419160e+01
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26 1.2890779580326928e+01 1.9439960296533382e+01 2.3687830191265684e+00
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27 5.4188347979018312e+00 -2.2961492507008920e+01 9.2221110477962096e+00
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28 -1.9337322641186159e+01 7.5984768842531718e+00 -1.2868573316667142e+01
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29 1.3928283887490117e+01 1.5371333793823325e+01 3.6408125176375652e+00
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...
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