110 lines
7.0 KiB
YAML
110 lines
7.0 KiB
YAML
---
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lammps_version: 27 Jun 2024
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date_generated: Sun Aug 4 21:46:33 2024
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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atom dipole
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fix efield
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute efield 0.0 -0.1 0.1
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input_file: in.dipole
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natoms: 29
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global_scalar: 5.323551487649474
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global_vector: ! |-
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3 0 0 0
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run_pos: ! |2
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1 -2.7803395919988250e-01 2.4746113957575506e+00 -1.7221055624989043e-01
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2 3.0862275733044281e-01 2.9608256711658929e+00 -8.5204259894833823e-01
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3 -6.9730353651054677e-01 1.2462185235506165e+00 -6.2333170008106076e-01
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4 -1.5803707788642558e+00 1.4864216493511191e+00 -1.2553333144872691e+00
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5 -9.0224637486770010e-01 9.3187101763772007e-01 4.0100026498818492e-01
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6 2.9068098249777818e-01 2.3317755418235958e-01 -1.2787854346401060e+00
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7 3.4003718022438006e-01 -1.1136458545317439e-02 -2.4674043539784920e+00
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8 1.1653603994058781e+00 -4.8553538245393735e-01 -6.7455699042973893e-01
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9 1.3798605257891061e+00 -2.5606949147401714e-01 2.7646698442033224e-01
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10 2.0213511597812359e+00 -1.4294263001051324e+00 -9.6869511230628547e-01
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11 1.7900398780219073e+00 -1.9910605295844079e+00 -1.8892677004539045e+00
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12 3.0052519569684715e+00 -4.9050496445328290e-01 -1.6215568178297506e+00
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13 4.0521826738629381e+00 -8.9321351964942697e-01 -1.6399622114060945e+00
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14 2.6048704355881833e+00 -4.1699645854738832e-01 -2.6633172811775432e+00
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15 2.9682789927413045e+00 5.5558820658819164e-01 -1.2357788915285541e+00
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16 2.6531499373970879e+00 -2.3977947524956051e+00 3.1767580086883969e-02
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17 2.2316478624956817e+00 -2.1010963925555934e+00 1.1526347069081506e+00
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18 2.1372510164775917e+00 3.0158506000670471e+00 -3.5167916423912540e+00
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21 4.9045170966506779e+00 -4.0748031756039733e+00 -3.6218925414637724e+00
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22 4.3601484254173615e+00 -4.2118940901718647e+00 -4.4596265759840623e+00
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23 5.7410255603426821e+00 -3.5837707365543663e+00 -3.8765903698198994e+00
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24 2.0689205181437282e+00 3.1527432700151787e+00 3.1544823899087238e+00
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25 1.3065187961786864e+00 3.2665243034421700e+00 2.5127268092211676e+00
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26 2.5789541569135683e+00 4.0089379439900057e+00 3.2207820820981503e+00
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27 -1.9618638791883916e+00 -4.3549504053758268e+00 2.1090482240812847e+00
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28 -2.7443201293863742e+00 -4.0212170735729584e+00 1.5850082667482344e+00
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29 -1.3141860113747614e+00 -3.5978986954166352e+00 2.2741894687371453e+00
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run_vel: ! |2
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1 1.1236143544142998e-03 1.3615061488813968e-03 1.9035146531107875e-05
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2 3.8968322106659220e-03 4.6153851102938084e-03 1.3004266866309365e-03
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3 -1.6759039090575756e-03 5.6410326296895460e-04 -6.5573998085605308e-04
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4 -2.2599843514772115e-03 -3.8290476239094783e-03 -2.4796763793128265e-03
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7 -5.2419935748452737e-05 -1.2319086507260619e-03 -3.2654613259055676e-03
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8 8.3601735362959304e-04 -9.5637212087811387e-04 1.8785968961167793e-03
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9 8.4122759994834529e-04 2.0922433389435784e-04 6.4346601850387691e-03
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10 2.3678265535346989e-03 -1.5212081023084892e-03 -1.1281854658615922e-03
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11 -2.5475261615126705e-03 -2.3919533481450207e-03 -2.2311276418214019e-03
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12 1.1421771336981225e-03 -6.2449989986439278e-04 -1.3944269209182573e-03
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13 3.3571788228550390e-03 4.5917035556149836e-03 -7.2280548749387651e-04
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14 1.7062612115025355e-03 -4.9841491672042619e-03 -3.8873699403456042e-03
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15 -3.0289993105478935e-03 -4.5330921360638319e-03 4.7358760686849613e-03
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16 1.4739447117825949e-03 -1.5730324097209085e-03 -2.5910350086283409e-03
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17 1.8178020207200592e-06 8.2471901124066651e-04 2.5861088770288477e-03
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18 -6.1590009973258066e-04 -9.3553764271450690e-04 -3.7200153139999693e-04
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19 3.2061425510644030e-04 -3.0287047640615156e-03 5.8636911223825961e-03
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20 4.1715098782670965e-03 4.3790563537493962e-03 2.5400818877712398e-03
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21 -9.7312009033477575e-04 1.5100049673511838e-04 -1.5172282348038986e-04
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22 -5.2572212429860743e-03 -3.5787417430626820e-03 1.8543943930500865e-03
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23 3.2939362683106128e-03 -2.8836279185067231e-03 2.6255213558360269e-03
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24 2.5638398658457592e-04 4.3450813156814999e-04 -4.5928187145017301e-04
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25 2.1619084724042686e-03 -4.4534715375427044e-03 7.6930725248380827e-04
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26 1.6282501420738550e-04 5.6085644860791274e-05 3.9231484240579272e-03
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27 -2.4066098679756474e-04 3.1636377958111164e-04 -5.3626843391511858e-04
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28 -3.4277217399776316e-03 3.7010237059210787e-04 1.5959546005529568e-05
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29 -8.6242002778640222e-04 1.5767896868750036e-03 3.2980383776088458e-03
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run_torque: ! |2
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1 -8.5357527435914071e-01 -5.3719824654427417e-01 -5.3719824654427417e-01
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2 1.1164762300859654e+00 1.0884510402842875e+00 1.0884510402842875e+00
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3 6.7627977540651552e-01 3.2882282463826995e-01 3.2882282463826995e-01
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4 2.9575381610511360e+00 6.3262796353754214e-01 6.3262796353754214e-01
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5 -2.0623461392521740e+00 8.4166297527803235e-01 8.4166297527803235e-01
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6 9.8242175844085367e-01 -1.6908759916154248e-01 -1.6908759916154248e-01
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7 -1.3684609891014952e+00 -8.0606058406150949e-01 -8.0606058406150949e-01
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8 -1.1874337657028966e+00 -2.6646753617169627e-01 -2.6646753617169627e-01
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9 -1.0177972619106430e+00 2.1477723017368913e+00 2.1477723017368913e+00
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10 2.5538853609868983e+00 -1.3797674437477894e+00 -1.3797674437477894e+00
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12 2.9652524051282363e+00 -4.5726725480648156e-01 -4.5726725480648156e-01
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13 -1.2321028588273288e+00 2.0829614135052950e+00 2.0829614135052950e+00
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14 -2.3022900866870475e+00 3.4249143995027564e-01 3.4249143995027564e-01
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16 9.2419348248650579e-01 2.1428687117582701e+00 2.1428687117582701e+00
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17 2.7094271617240540e+00 7.2665988123741851e-02 7.2665988123741851e-02
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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