97 lines
5.4 KiB
YAML
97 lines
5.4 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:30 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/charmm/coul/charmm/implicit
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: lj/charmm/coul/charmm/implicit 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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natoms: 29
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init_vdwl: 749.2376682271083
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init_coul: -106.56370788708746
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init_stress: ! |2-
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2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02
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init_forces: ! |2
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1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02
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2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02
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3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02
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4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00
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5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01
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6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03
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7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03
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8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02
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9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02
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10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02
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11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01
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12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00
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13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01
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14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00
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15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00
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16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03
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17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03
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18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01
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19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01
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20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01
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21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02
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22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02
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23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01
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24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01
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25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02
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26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01
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27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01
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28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02
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29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01
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run_vdwl: 719.8020403796164
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run_coul: -106.34147380162588
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run_stress: ! |2-
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2.0683942556220563e+03 2.0937841185371062e+03 4.2833742375515549e+03 -7.6367164626762872e+02 1.8160880891129729e+01 6.2876371589411906e+02
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run_forces: ! |2
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1 -1.5129771205612867e+01 2.7066574563609669e+02 3.1952521904043977e+02
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2 1.5016337955163840e+02 1.2282065923628616e+02 -1.7756235149343095e+02
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3 -1.3356094399622185e+02 -3.7938237628073676e+02 -1.4290787045680457e+02
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4 -7.7202868698877447e+00 2.2469666590383830e+00 -5.7139847275962303e+00
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5 -2.8065309101609777e+00 -3.0399527872617305e+00 1.2003566560845917e+01
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6 -8.0408532750760412e+02 9.1688485491142615e+02 1.0209147201924046e+03
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7 5.5652420374536611e+01 -3.0880841996173331e+02 -1.5669024958799864e+03
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8 1.3301686211530941e+02 -9.5121659110787292e+01 3.9523520782864074e+02
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9 7.7861368985289985e+01 7.5403468868182173e+01 3.3656373111119353e+02
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10 5.2070647731456370e+02 -5.9826365052557230e+02 -1.8143789172881785e+02
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11 -3.3536068730703978e+00 -4.4934420835098807e+00 -1.0020986731946994e+01
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12 2.0815708532549159e+01 1.0477941588903212e+01 -7.6100451250045946e+00
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13 7.4533596851548385e+00 -2.8993566462799438e+00 -3.6997055982413091e-01
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14 -4.6076620984450880e+00 8.7981637680874913e-01 -8.3140044445579786e+00
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15 -2.2816966304882333e-01 7.7216582919187546e+00 2.0917824297082395e+00
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16 4.3278108976650361e+02 -3.1333569907338682e+02 -1.1065630869598206e+03
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17 -4.2536825012716150e+02 3.0241059173897941e+02 1.1182696149338719e+03
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18 1.5097247866196886e+00 8.7387633844478518e+00 -2.3503332723074632e+01
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19 7.7523402421078416e+00 1.6805080156212493e+00 1.5397939970741051e+01
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20 -9.3813469476685025e+00 -8.9016111466384764e+00 1.1634713462731368e+01
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21 -6.4442614974466736e+01 -7.6677708317569525e+01 1.9778126942184755e+02
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22 -1.0006984202489978e+02 -2.2951976128538636e+01 -1.5040373559075843e+02
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23 1.6439670945082227e+02 9.7189708364543591e+01 -4.7322396387386640e+01
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24 3.1814216519099642e+01 -1.9111869303463661e+02 9.8460151602281428e+01
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25 -1.3768260086912937e+02 1.9366352436176101e+01 -1.1481643023238536e+02
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26 1.0406439536232693e+02 1.7043143350344852e+02 1.3858493259751047e+01
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27 4.5507258772070102e+01 -2.0186767724744396e+02 8.1086654793747158e+01
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28 -1.6362694087675510e+02 6.7742972101935834e+01 -1.1049345057705291e+02
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29 1.1856858348554051e+02 1.3220078123028219e+02 3.1118969010244374e+01
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...
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