104 lines
5.6 KiB
YAML
104 lines
5.6 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: 1e-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/msm
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kspace msm
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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 msm 1.0e-4
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kspace_modify compute no
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for OPENMP with msm
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input_file: in.fourmol
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pair_style: lj/charmm/coul/msm 10.0 12.0
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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: 749.235242989762
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init_coul: 114.131383580102
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init_stress: ! |2-
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2.1551140289603964e+03 2.1531297597181838e+03 4.6224268583061594e+03 -7.5399507416514484e+02 1.8659551442944785e+01 6.7753821086444407e+02
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init_forces: ! |2
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1 -2.1016380354948158e+01 2.6961785557664524e+02 3.3338429823109425e+02
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2 1.5822912231522645e+02 1.2711045773465023e+02 -1.8785632356758191e+02
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3 -1.3530170284827557e+02 -3.8713572095630821e+02 -1.4564908156260313e+02
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4 -7.8363281359506205e+00 2.1760453823536059e+00 -5.9378543319326811e+00
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5 -2.9416336815195878e+00 -3.3161143331731791e+00 1.2025305271714011e+01
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6 -8.2993095821214786e+02 9.6044557870079154e+02 1.1474899697646276e+03
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7 5.7828212898947214e+01 -3.3555019956065917e+02 -1.7136025103150396e+03
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8 1.4278724057098458e+02 -1.0530389653126699e+02 4.0279744716730005e+02
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9 8.0982805377311450e+01 7.9758825988698021e+01 3.5169424193064100e+02
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10 5.3091482798676179e+02 -6.0996230942128796e+02 -1.8384019719823837e+02
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11 -3.3126808633877260e+00 -4.7549665706658537e+00 -1.0302167471844491e+01
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12 2.0709158396969688e+01 9.7697682816250477e+00 -6.3353098769230556e+00
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13 7.9282234480363947e+00 -3.1210246531914776e+00 -3.4426007406958159e-01
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14 -4.5709573859095318e+00 1.1642596874970981e+00 -8.8700617863544640e+00
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15 5.3785764937894137e-02 8.3655513176221206e+00 1.9471296006627532e+00
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16 4.6240562753242131e+02 -3.3111360939022404e+02 -1.1870498727021129e+03
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17 -4.5579534058865829e+02 3.2144019198467834e+02 1.1985160111733887e+03
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18 7.8833406562650621e-01 6.0999554252435724e+00 -8.9955874963728615e+00
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19 1.8462849171260798e+00 -1.3982659648562021e+00 6.2353855703795755e+00
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20 -3.1298223595149097e+00 -4.5665456163268878e+00 4.7511037952582154e+00
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21 -6.9535719808298694e+01 -7.6484212441331081e+01 2.1607515770563893e+02
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22 -1.0635913159992312e+02 -2.7019987848622574e+01 -1.6313649128816729e+02
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23 1.7538864954346764e+02 1.0405353910214299e+02 -5.2357140315307298e+01
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24 3.4875008778634452e+01 -2.0109952801221368e+02 1.0666644920377433e+02
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25 -1.4529091353043674e+02 2.0347045547091323e+01 -1.2117180395146300e+02
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26 1.0979686558409357e+02 1.8056746593108005e+02 1.3863047172801807e+01
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27 4.9268790999233929e+01 -2.1540598666832003e+02 8.6345383063447272e+01
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28 -1.7572634968463726e+02 7.2424826918876605e+01 -1.1807149075889181e+02
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29 1.2694498087382951e+02 1.4289100038945139e+02 3.1729223046173637e+01
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run_vdwl: 719.582815872361
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run_coul: 114.220460933603
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run_stress: ! |2-
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2.1092358424448466e+03 2.1092549782135725e+03 4.3557355834206801e+03 -7.3297396482794727e+02 3.5809159695238378e+01 6.3889365386521877e+02
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run_forces: ! |2
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1 -1.7999958534597678e+01 2.6650220380633561e+02 3.2427411686661628e+02
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2 1.5295092956615622e+02 1.2285076834385553e+02 -1.8121178790064576e+02
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3 -1.3354657043336115e+02 -3.7932510262572384e+02 -1.4287738513245807e+02
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4 -7.8048800373320182e+00 2.1706108554518577e+00 -5.9279614855119700e+00
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5 -2.9268136066275927e+00 -3.2880101788622138e+00 1.1979386729076214e+01
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6 -8.0491590191159560e+02 9.1828131092160993e+02 1.0240065728834425e+03
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7 5.5420439185880127e+01 -3.1071126186649246e+02 -1.5707651477573208e+03
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8 1.3292010790971605e+02 -9.6771896026318842e+01 3.9141958093630365e+02
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9 7.8595882803289612e+01 7.6950477921529910e+01 3.4087971767238093e+02
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10 5.2095074851131176e+02 -5.9869413917988186e+02 -1.8152806260974813e+02
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11 -3.3197978395474737e+00 -4.7054865114182398e+00 -1.0251470734706650e+01
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12 2.0688464328993344e+01 9.7635793544853193e+00 -6.4620222708568908e+00
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13 7.8823384665156597e+00 -3.0863662741254583e+00 -3.4439935477699635e-01
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14 -4.5353744792099047e+00 1.1445572786244358e+00 -8.7536572508997814e+00
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15 3.5480058129770439e-02 8.3788943669261293e+00 1.9655235360789840e+00
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16 4.3399998826196747e+02 -3.1202397751523739e+02 -1.1115111691418194e+03
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17 -4.2725557800389646e+02 3.0215080370087367e+02 1.1231612727717761e+03
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18 7.3476448709364495e-01 6.0666117033030833e+00 -8.9345233278560006e+00
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19 1.8823942133877596e+00 -1.3809921215600505e+00 6.2441746349524756e+00
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20 -3.1167308010143540e+00 -4.5499285671859813e+00 4.6915550027239519e+00
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21 -6.8535262069478335e+01 -7.4719827733611808e+01 2.1212551579244735e+02
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22 -1.0473851837111761e+02 -2.6780591640507414e+01 -1.6017575358604219e+02
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23 1.7276488725236862e+02 1.0205150266569815e+02 -5.1364081581733082e+01
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24 3.6465655023295483e+01 -1.9972898972859414e+02 1.0715960155975262e+02
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25 -1.4605945814840032e+02 2.0226991934856777e+01 -1.2188220020391657e+02
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26 1.0897285166956409e+02 1.7931951853770977e+02 1.4080001820762044e+01
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27 4.8327647905239694e+01 -2.1153106394943887e+02 8.4231626849616404e+01
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28 -1.7244926873175294e+02 7.1003976576726402e+01 -1.1565182252674140e+02
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29 1.2461153332502221e+02 1.4043582595097195e+02 3.1422797809103873e+01
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...
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