92 lines
5.2 KiB
YAML
92 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:02 2022
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral opls
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: opls
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dihedral_coeff: ! |
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1 75 60 42 23
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2 45 20 75 52
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3 56 10 32 84
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4 23 80 61 83
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5 19 90 13 15
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extract: ! |
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k1 1
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k2 1
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k3 1
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k4 1
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natoms: 29
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init_energy: 2260.6834525285753
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init_stress: ! |-
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-3.2511829957222659e+02 -2.5747791683620072e+01 3.5086609125584744e+02 -1.7284868467618747e+02 2.1513133474621105e+02 1.2517993158427078e+02
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init_forces: ! |2
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1 3.8418843300789013e+02 -2.0215855127626560e+02 1.9798867612265633e+02
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2 -2.9487545045054014e+02 1.5227045701458118e+02 -1.4407198258290703e+02
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3 -9.8281517150962827e+01 -1.6227125420394071e+02 -6.7942361484037406e+01
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4 1.0637245492200609e+02 1.3269987633301724e+02 -9.7489660444067837e+01
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5 -3.7665970146318045e+01 1.7971807362873875e+02 4.6710944552079511e+01
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6 1.1702706522755878e+02 8.6982608420528493e+01 3.1913126533391559e+01
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7 -7.7554238578063618e+01 -8.2420107806847682e+01 1.3489747654226816e+01
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8 9.1569783748212430e+00 -4.0548521525557376e+01 -1.0326672032405810e+01
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9 -1.7725494652391845e+02 -1.4026459257463597e+02 7.4192724911953562e+01
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10 -4.1110104786839429e+02 -2.5073752258808298e+02 -1.5153435376208625e+02
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11 2.5176689706800320e+02 6.4942280703724947e+01 -1.0152404897547778e+02
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12 5.0683700189254068e+01 5.3499935743815783e+01 1.5370438642303918e+02
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13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
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14 -3.2894997260227250e+01 4.5774194315657610e+01 1.6276203659637716e+01
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15 2.2596508786687970e+01 -7.6500582811265403e+00 2.3117144974751533e+01
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16 1.2469191655312414e+01 3.9926824651176759e+01 3.0718477775528918e+01
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17 1.8468840162806748e+02 1.5166316278914834e+02 2.9749012572748249e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 2256.2432323917246
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run_stress: ! |-
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-3.2088111205783395e+02 -2.5173179880186485e+01 3.4605429193802195e+02 -1.7344996511494091e+02 2.1594264221200305e+02 1.2609209164416541e+02
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run_forces: ! |2
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1 3.8221543296352581e+02 -2.0141948919000066e+02 1.9557532679638945e+02
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2 -2.9287695305319323e+02 1.5117733528609159e+02 -1.4124998061827318e+02
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3 -9.6968901157768613e+01 -1.6021972846441955e+02 -7.1973012575105997e+01
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4 1.0455346745780875e+02 1.3193080713496886e+02 -9.4604433863044719e+01
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5 -3.6711061261645170e+01 1.7985412946903816e+02 4.6622409203885653e+01
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6 1.1487205026090723e+02 8.2985262131686909e+01 3.2425068981410632e+01
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7 -7.6158592387354744e+01 -8.0468484105613015e+01 1.3255468327869348e+01
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8 6.8336233635044792e+00 -4.1069837122711107e+01 -9.2791833285164600e+00
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9 -1.7541465338683531e+02 -1.3916262246574487e+02 7.2948347484376768e+01
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10 -4.1175393396497520e+02 -2.5092469444234629e+02 -1.5026151846272987e+02
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11 2.5362614760259910e+02 6.5949894447338195e+01 -1.0158950310115290e+02
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12 5.0514163619643369e+01 5.3693737562222708e+01 1.5397975467197989e+02
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13 -9.3356957620871128e+00 -2.1480978772005329e+01 -4.5135381377713500e+01
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14 -3.2924384373551227e+01 4.5813164716459632e+01 1.6248139979025197e+01
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15 2.2683225187118740e+01 -7.6931274678125519e+00 2.3250324273162178e+01
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16 1.0385303766648718e+01 3.7834438086310726e+01 2.9952789739539185e+01
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17 1.8646076112565459e+02 1.5320019319653665e+02 2.9835383868898358e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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