88 lines
5.5 KiB
YAML
88 lines
5.5 KiB
YAML
---
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lammps_version: 10 Mar 2021
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tags: unstable
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date_generated: Tue Mar 23 08:05:02 202
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epsilon: 1e-13
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prerequisites: ! |
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atom full
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dihedral table/cut
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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: table/cut linear 3600
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dihedral_coeff: ! |
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1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
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2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
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3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
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4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
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5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
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extract: ! ""
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natoms: 29
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init_energy: 552.225725624496
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init_stress: ! |-
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-7.4008882268909986e+01 1.3648518393804071e+02 -6.2476301669130748e+01 3.4620215707793108e+01 1.3017899329318067e+02 1.9706621502063012e+02
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init_forces: ! |2
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1 -8.1198888996808620e+01 7.1073378215839497e+01 -1.1918247546822441e+02
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2 3.8575810899979956e+01 -1.9920126773772417e+01 1.8847596663648414e+01
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3 1.0913741754895571e+02 -7.1292512160682776e+01 7.5572753355603993e+01
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4 -4.7848742793736733e+01 -7.5245295675494663e+00 6.4464643610526949e+01
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5 -1.5539692023725792e+01 5.7172364237479494e+00 -1.3226941634858840e+00
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6 -1.1355716924924745e+02 -8.6143836335725510e+01 -5.7299648623432482e+00
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7 4.1372375526613887e+01 4.5139121695653614e+01 -7.4310043691848229e+00
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8 2.1399043677828325e+02 1.8625470581545247e+02 -3.3675100353189755e+00
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9 5.2653582674682809e+01 5.6583201775589529e+01 -2.5669664860295835e+01
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10 -4.7984520275438535e+02 -5.1382692638722949e+02 -1.3749287390453020e+02
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11 1.6539670687119863e+02 1.4091972117987351e+02 -1.2657881071783035e+02
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12 3.4200742496423310e+01 1.2794076077133660e+02 2.3610219433759886e+02
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13 1.8270592580559917e+00 4.1997746033241778e+00 8.8146411631557697e+00
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14 1.8694466162959706e+01 -2.6013807510038696e+01 -9.2498849040619788e+00
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15 -6.2869548680867373e+00 2.1284514172388507e+00 -6.4318098210331209e+00
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16 -1.0694908795819050e+02 -5.9251517113768401e+01 1.0405679351593225e+01
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17 1.7537714042702788e+02 1.4401690395071051e+02 2.8249184624181581e+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: 549.782031215547
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run_stress: ! |-
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-7.5056949042919044e+01 1.3698944188847955e+02 -6.1932492845560127e+01 3.3581673544215263e+01 1.2888596290133776e+02 1.9565093507759894e+02
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run_forces: ! |2
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1 -8.1850261118769851e+01 7.1565857666082792e+01 -1.1998194154132169e+02
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2 3.8942730288029111e+01 -2.0139091742218607e+01 1.9096837462073495e+01
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3 1.0933304895917627e+02 -7.1974713700542679e+01 7.7222647280784500e+01
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4 -4.7578796179763913e+01 -7.4260553823873163e+00 6.4056709071407184e+01
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5 -1.5573770424692153e+01 5.7360778752676689e+00 -1.3292716784107659e+00
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6 -1.1205401245818740e+02 -8.3930835846975214e+01 -6.4629873083122060e+00
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7 4.1368235883807785e+01 4.5098977123947911e+01 -7.4207495093494247e+00
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8 2.1112963982593271e+02 1.8319846795829790e+02 -4.5077247269703236e+00
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9 5.2596180125216748e+01 5.6303309547815658e+01 -2.5556604563933746e+01
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10 -4.8079664429997507e+02 -5.1197713825609452e+02 -1.3418905325289452e+02
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11 1.6804796981040414e+02 1.4157399298542791e+02 -1.2667138198231208e+02
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12 3.3945852325507303e+01 1.2661718822016165e+02 2.3437614824953252e+02
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13 1.8225699822433148e+00 4.1983174055270061e+00 8.8273571873798709e+00
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14 1.8256498023781354e+01 -2.5354302062650923e+01 -8.9739201991677255e+00
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15 -6.2761226111239754e+00 2.1261045368019413e+00 -6.4368032911012207e+00
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16 -1.0841619930894663e+02 -6.1089982213467948e+01 9.6877249595793860e+00
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17 1.7710308117736014e+02 1.4547382588500676e+02 2.8263013843016775e+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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