119 lines
7.5 KiB
YAML
119 lines
7.5 KiB
YAML
---
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lammps_version: 27 Jun 2024
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date_generated: Sun Aug 4 22:46:18 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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variable xforce delete
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variable xforce equal 0.1*step/10.0
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variable yforce delete
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variable yforce equal 0.2*step/20.0
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variable zforce delete
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variable zforce equal 0.3*step/30.0
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fix test solute efield v_xforce v_yforce v_zforce
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fix_modify test virial yes
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input_file: in.dipole
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natoms: 29
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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global_scalar: 0
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global_vector: ! |-
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3 -1.1102230246251565e-16 -1.1102230246251565e-16 -1.1102230246251565e-16
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run_pos: ! |2
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1 -2.7803462088205888e-01 2.4746080899361873e+00 -1.7220863968422631e-01
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2 3.0864099030230185e-01 2.9609184454137019e+00 -8.5209600355138704e-01
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3 -6.9730358393070480e-01 1.2462183036890040e+00 -6.2333158600291183e-01
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4 -1.5803650460394709e+00 1.4864488193383358e+00 -1.2553491245822981e+00
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5 -9.0224083555581314e-01 9.3189811105149611e-01 4.0098458630849332e-01
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6 2.9068221058927873e-01 2.3318328040718064e-01 -1.2787887242994260e+00
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7 3.4003667591250708e-01 -1.1138891887048934e-02 -2.4674029540393323e+00
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8 1.1653596712202525e+00 -4.8553870127449805e-01 -6.7455507659928038e-01
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9 1.3798803918386071e+00 -2.5597543756832153e-01 2.7641311417048842e-01
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10 2.0213513284917770e+00 -1.4294255167846066e+00 -9.6869557537003070e-01
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11 1.7900455523978396e+00 -1.9910333303206023e+00 -1.8892835721159780e+00
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12 3.0052513251780613e+00 -4.9050798224436865e-01 -1.6215550550329203e+00
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13 4.0521883707492767e+00 -8.9318637207253593e-01 -1.6399780787400113e+00
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14 2.6048761179356523e+00 -4.1696935840940191e-01 -2.6633329891570114e+00
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15 2.9682846368976175e+00 5.5561522368460747e-01 -1.2357947529810707e+00
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16 2.6531511203883147e+00 -2.3977890057416973e+00 3.1764256827161913e-02
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17 2.2316473623837325e+00 -2.1010988247185729e+00 1.1526361129941032e+00
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18 2.1372510164775789e+00 3.0158506000670355e+00 -3.5167916423912531e+00
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19 1.5345707099325570e+00 2.6249696297497045e+00 -4.2370263294605177e+00
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20 2.7732095850735634e+00 3.6929598470822547e+00 -3.9337745509644595e+00
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21 4.9045170966506770e+00 -4.0748031756039724e+00 -3.6218925414637728e+00
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22 4.3601484254173615e+00 -4.2118940901718629e+00 -4.4596265759840614e+00
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23 5.7410255603426812e+00 -3.5837707365543650e+00 -3.8765903698198989e+00
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24 2.0689205181437282e+00 3.1527432700151770e+00 3.1544823899087251e+00
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25 1.3065187961786540e+00 3.2665243034421243e+00 2.5127268092211485e+00
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26 2.5789541569135679e+00 4.0089379439900039e+00 3.2207820820981503e+00
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27 -1.9618638791883911e+00 -4.3549504053758268e+00 2.1090482240812847e+00
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28 -2.7443201293863759e+00 -4.0212170735729593e+00 1.5850082667482348e+00
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29 -1.3141860113747683e+00 -3.5978986954166383e+00 2.2741894687371484e+00
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run_vel: ! |2
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1 1.1226228998813120e-03 1.3578676832028912e-03 2.0557170947250780e-05
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2 3.9239288756989016e-03 4.7172177954433788e-03 1.2587212580222184e-03
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3 -1.6759752389904064e-03 5.6386389592282232e-04 -6.5566849439663093e-04
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4 -2.2512384997042472e-03 -3.7989938232970300e-03 -2.4924216203737527e-03
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5 -6.0310935807221877e-03 -4.5049478412039637e-03 -1.3836695500793908e-03
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6 -3.1005005132647293e-03 4.6700701138933255e-03 4.6163000387542787e-03
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7 -5.3188586817768639e-05 -1.2346121248938561e-03 -3.2643401792630212e-03
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8 8.3489219083866242e-04 -9.6003848332027136e-04 1.8801202990819514e-03
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9 8.7162816848026234e-04 3.1364623622102896e-04 6.3917296813706522e-03
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10 2.3680868557455818e-03 -1.5203429248592441e-03 -1.1285650316897892e-03
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11 -2.5388840283489342e-03 -2.3618541252316532e-03 -2.2440122087485034e-03
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12 1.1412159144708132e-03 -6.2782650780501229e-04 -1.3930048293318753e-03
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13 3.3658569001843641e-03 4.6217055285812667e-03 -7.3566554681633899e-04
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14 1.7149215410627553e-03 -4.9542364152862740e-03 -3.8999231155933270e-03
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15 -3.0204251503176452e-03 -4.5033742607606102e-03 4.7230261700345021e-03
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16 1.4757444573234482e-03 -1.5666516321294532e-03 -2.5937088506404159e-03
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17 1.0571264012818976e-06 8.2201760099452344e-04 2.5872403829922935e-03
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18 -6.1590009975964484e-04 -9.3553764274130838e-04 -3.7200153139700973e-04
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19 3.2061425507972274e-04 -3.0287047641009905e-03 5.8636911224663182e-03
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20 4.1715098782492523e-03 4.3790563537376538e-03 2.5400818877933480e-03
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21 -9.7312009033487896e-04 1.5100049673665020e-04 -1.5172282348215765e-04
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22 -5.2572212429864151e-03 -3.5787417430601385e-03 1.8543943930504219e-03
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23 3.2939362683093013e-03 -2.8836279185044679e-03 2.6255213558361900e-03
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24 2.5638398658362307e-04 4.3450813156448382e-04 -4.5928187144820296e-04
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25 2.1619084723496903e-03 -4.4534715376318085e-03 7.6930725246239842e-04
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26 1.6282501420679502e-04 5.6085644857617055e-05 3.9231484240590028e-03
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27 -2.4066098679621984e-04 3.1636377958145940e-04 -5.3626843391455024e-04
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28 -3.4277217399801899e-03 3.7010237059051832e-04 1.5959546006432193e-05
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29 -8.6242002780014568e-04 1.5767896868705918e-03 3.2980383776149932e-03
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run_torque: ! |2
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1 -2.4436070050579253e+00 4.5061479554988704e-01 1.9929922095080381e+00
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2 2.1195936058917191e+00 2.5755452131595669e-01 -2.3771481272076755e+00
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3 -2.5250330905076650e+00 1.7960867151270548e+00 7.2894637538061047e-01
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4 -8.3457683612426237e-01 2.1064060533126194e+00 -1.2718292171883570e+00
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5 1.7827105075374519e+00 -1.0429633292471694e+00 -7.3974717829028225e-01
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6 2.4804444324082988e+00 -9.8252359215704177e-01 -1.4979208402512567e+00
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7 2.1855709506971714e+00 -2.2850183382383915e+00 9.9447387541219956e-02
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8 2.4111434047810372e+00 -1.8937192376090342e+00 -5.1742416717200301e-01
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9 4.8925439897630674e-01 1.0664717371371024e+00 -1.5557261361134094e+00
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10 4.4248864855928816e-01 -3.0350413488311634e-01 -1.3898451367617182e-01
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11 1.6560442813187830e+00 -1.5966304279484356e-01 -1.4963812385239397e+00
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12 9.5494331320688497e-01 3.4281550160266666e-01 -1.2977588148095516e+00
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13 5.3080735403713286e-01 9.0812431025473794e-01 -1.4389316642918708e+00
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14 -1.8067673652119607e+00 2.5646079989138193e-01 1.5503065653205788e+00
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15 -2.2860558945796523e+00 1.7347982044145904e-01 2.1125760741381931e+00
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16 6.1857755737751563e-01 1.7746835837124604e+00 -2.3932611410899760e+00
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17 -1.4497938429511878e+00 1.8668005766642088e+00 -4.1700673371302099e-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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