103 lines
5.5 KiB
YAML
103 lines
5.5 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:46 2021
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epsilon: 5e-13
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair lj/charmm/coul/long
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: lj/charmm/coul/long 7.0 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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lj14_1 2
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lj14_2 2
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lj14_3 2
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lj14_4 2
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implicit 0
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cut_coul 0
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natoms: 29
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init_vdwl: 749.237668227108
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init_coul: 225.821851347828
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init_stress: ! |2-
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2.1566082477037544e+03 2.1560465705683437e+03 4.6266523185871292e+03 -7.5506869470747893e+02 1.8228310640240899e+01 6.7620190889309049e+02
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init_forces: ! |2
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1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02
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2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02
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3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02
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4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00
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5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01
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6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03
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7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03
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8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02
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9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02
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10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02
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11 -3.2540494575394381e+00 -4.8802280554524984e+00 -1.0222965165012445e+01
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12 2.0387834497588738e+01 1.0150607935528891e+01 -6.4962468964832585e+00
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13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01
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14 -4.4397903764095217e+00 1.0429741769947383e+00 -8.8467620770238415e+00
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15 1.4976790740266646e-01 8.2844555629275103e+00 2.0022164608479041e+00
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16 4.6252785870571785e+02 -3.3138887519315688e+02 -1.1873830411971419e+03
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17 -4.5576456327344476e+02 3.2171257054896296e+02 1.1992024568604531e+03
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18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00
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19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00
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20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00
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21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02
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22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02
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23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01
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24 3.5023955186074303e+01 -2.0265342553456424e+02 1.0716468860726903e+02
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25 -1.4546285331946163e+02 2.0973095870198506e+01 -1.2144544041238520e+02
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26 1.0987370350605504e+02 1.8142217729793299e+02 1.3660133564527756e+01
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27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01
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28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02
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29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01
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run_vdwl: 719.571434315538
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run_coul: 225.904269147748
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run_stress: ! |2-
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2.1107000376249293e+03 2.1121506818905805e+03 4.3598676876880390e+03 -7.3407477695911439e+02 3.5368424794838099e+01 6.3752998026727164e+02
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run_forces: ! |2
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1 -1.7606252953481889e+01 2.6643882049802971e+02 3.2393419245585523e+02
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2 1.5276960786642002e+02 1.2310582328079646e+02 -1.8097790035072214e+02
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3 -1.3352077751880532e+02 -3.7931683705577746e+02 -1.4290297637700311e+02
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4 -7.9208284549050267e+00 2.1478477064551331e+00 -5.8261884661865864e+00
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5 -3.0434259068966933e+00 -3.3598884249995993e+00 1.2036985120619381e+01
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6 -8.0541313113836111e+02 9.1789625385894567e+02 1.0248072957584175e+03
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7 5.5714038030654166e+01 -3.1034952539775895e+02 -1.5712584075496775e+03
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8 1.3310127213682222e+02 -9.6223383131159139e+01 3.9089950954844187e+02
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9 7.8393524581744217e+01 7.6654619432607774e+01 3.4092253927940965e+02
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10 5.2097807339671249e+02 -5.9878505281797004e+02 -1.8147944927027896e+02
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11 -3.2607806728392306e+00 -4.8311039789426893e+00 -1.0171664807544021e+01
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12 2.0366459007319261e+01 1.0143701993244955e+01 -6.6251292626582101e+00
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13 7.9792436295382245e+00 -3.1830852851835849e+00 -3.2638612217084206e-01
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14 -4.4038504552635640e+00 1.0233417101199214e+00 -8.7296858424650310e+00
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15 1.3132923771369195e-01 8.2983878377543530e+00 2.0214571971589890e+00
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16 4.3411275535888331e+02 -3.1229238667270590e+02 -1.1118141266301659e+03
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17 -4.2721342178178230e+02 3.0241463055951266e+02 1.1238199760715595e+03
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18 2.9838884189958087e-01 4.7247977257304212e+00 -7.8003698477877208e+00
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19 2.0269953079575300e+00 -7.0026411368405606e-01 5.5351718359110240e+00
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20 -2.8986948593461075e+00 -3.9675640309799531e+00 4.0697933676307843e+00
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21 -6.8660187924841551e+01 -7.5471677470050565e+01 2.1302659122049695e+02
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22 -1.0464811106939686e+02 -2.6524410939730384e+01 -1.6069139111994346e+02
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23 1.7288784788886190e+02 1.0241550621228672e+02 -5.1825367716889822e+01
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24 3.6620147798049850e+01 -2.0126087082687755e+02 1.0765575689523214e+02
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25 -1.4622314526116523e+02 2.0851582226527505e+01 -1.2215092296867101e+02
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26 1.0903609104386310e+02 1.8015263715915256e+02 1.3874301048850125e+01
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27 4.8838949755146118e+01 -2.1313338007884275e+02 8.5042914156751607e+01
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28 -1.7278635474909387e+02 7.1874889653604811e+01 -1.1608943768632795e+02
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29 1.2434423886459305e+02 1.4125659036989407e+02 3.1022920062157464e+01
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...
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