106 lines
6.7 KiB
YAML
106 lines
6.7 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:39 2021
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epsilon: 7.5e-14
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair born/coul/long/cs
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: born/coul/long/cs 8.0
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pair_coeff: ! |
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1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
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1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
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1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
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1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
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1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
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2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
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2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
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2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
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2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
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3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
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3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
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3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
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4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
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4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
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5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
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extract: ! |
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cut_coul 0
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natoms: 29
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init_vdwl: 225.013257749962
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init_coul: 225.821984927182
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init_stress: ! |2-
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4.6612535625392223e+02 4.5192055444711946e+02 7.9054321026840489e+02 -1.0129681203253186e+02 3.7655451167028815e+01 1.0478181459526597e+02
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init_forces: ! |2
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1 -4.2744171995291200e+00 6.5642049804715057e+01 8.4068013672777155e+01
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2 4.0209527054590872e+01 3.0391860097447168e+01 -4.8931506055848843e+01
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3 -3.3540726546558716e+01 -9.0449991459008160e+01 -3.5301559106720546e+01
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4 -5.4885786039716677e+00 1.4626415089572660e+00 -4.0890600022047829e+00
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5 -2.2350692696076688e+00 -2.1239945832175642e+00 7.8825542300878579e+00
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6 -1.3482330357706749e+02 1.4551263564508565e+02 1.3402990144793662e+02
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7 3.2821833942167022e+00 -4.2934248972448188e+01 -2.4388196078229467e+02
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8 7.8570433339101591e+00 -8.2133390712202736e+00 6.5769497957263397e+01
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9 1.9839979052896229e+01 1.3822694649422328e+01 8.2044395343559273e+01
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10 9.3004048017983607e+01 -1.1568985543733307e+02 -3.3734440281173242e+01
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11 -2.4562224334558551e+00 -2.9027342373792737e+00 -6.9791136678084067e+00
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12 1.4141624566026227e+01 5.2480390959728984e+00 -3.4118155597270396e+00
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13 5.5944703623716618e+00 -2.2564548462311267e+00 -2.8118816287021392e-01
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14 -3.3931147380056803e+00 8.3034742626630687e-01 -6.1327534306612552e+00
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15 2.1513224229068897e-01 5.7084758703545893e+00 1.0852112214827847e+00
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16 7.5247047780629714e+01 -5.8376867982950195e+01 -1.7489363873408669e+02
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17 -7.2022975653132946e+01 5.4112669923453062e+01 1.8109984221090852e+02
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18 3.5544765059221800e-01 4.7678957109253099e+00 -7.8535241427322164e+00
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19 1.9896136259819237e+00 -7.2222882870608585e-01 5.5228269214075212e+00
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20 -2.9131654353716931e+00 -3.9874541061789577e+00 4.1258302234457789e+00
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21 -1.6536116783325870e+01 -1.7262823342184745e+01 5.2560386651291260e+01
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22 -2.7766851624962559e+01 -7.7369191155269332e+00 -4.0489986551383495e+01
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23 4.3884346040036966e+01 2.5418133861326432e+01 -1.1563360040889810e+01
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24 9.7879302105559187e+00 -4.7514662492120735e+01 2.6203574236090979e+01
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25 -3.8118683101718617e+01 3.6915827459256549e+00 -3.1203297458536532e+01
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26 2.7765734167841497e+01 4.3564040916174591e+01 4.3785230272041078e+00
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27 9.7332884809348705e+00 -5.1358738629501516e+01 1.9618779693342940e+01
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28 -4.2804259382932656e+01 1.6023914430085185e+01 -2.8346203528536542e+01
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29 3.3466068368781215e+01 3.5333331417895330e+01 8.7040706686759854e+00
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run_vdwl: 224.238305160725
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run_coul: 225.801509169719
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run_stress: ! |2-
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4.6605259652006634e+02 4.5140744303353154e+02 7.8583120168007440e+02 -1.0069613692077770e+02 3.7937821563053788e+01 1.0482860743226058e+02
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run_forces: ! |2
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1 -4.0613632117733367e+00 6.5516173298245917e+01 8.3581338666819846e+01
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2 3.9976030749835736e+01 3.0258154189898068e+01 -4.8512328760142331e+01
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3 -3.3591646753051712e+01 -9.0157756931374010e+01 -3.5206992395535522e+01
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4 -5.4593245956120207e+00 1.4510014059218270e+00 -4.0785940852684099e+00
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5 -2.2281672944313740e+00 -2.1153765972694818e+00 7.8585447910592974e+00
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6 -1.3400719237373733e+02 1.4464620204728669e+02 1.3208522263787717e+02
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7 3.2934765488285516e+00 -4.2631188605183709e+01 -2.4121631274255139e+02
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8 7.2264027739625920e+00 -7.5980115874199408e+00 6.5580432013308979e+01
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9 1.9742693007325705e+01 1.3614192059187204e+01 8.1519650892370208e+01
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10 9.2962708124323655e+01 -1.1563036131327461e+02 -3.3820313540957201e+01
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11 -2.4400422210407657e+00 -2.8543145401133581e+00 -6.9013843344390855e+00
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12 1.4132703342350098e+01 5.2236952835251422e+00 -3.4842613856968612e+00
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13 5.5693220477662129e+00 -2.2363821964385515e+00 -2.7971437145876077e-01
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14 -3.3705761274113146e+00 8.1808991221781091e-01 -6.0675086412045340e+00
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15 2.0412091534975091e-01 5.7164534404188254e+00 1.0979637522734575e+00
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16 7.4892854863191417e+01 -5.8221978315398225e+01 -1.7407552096233391e+02
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17 -7.1685129920680652e+01 5.3983976310233267e+01 1.8025812114252651e+02
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18 3.0344554349714725e-01 4.7181904879117376e+00 -7.8130896885312948e+00
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19 2.0273402083263439e+00 -6.9322318455971965e-01 5.5378129351929948e+00
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20 -2.8992176376048877e+00 -3.9663276457479228e+00 4.0721624440802424e+00
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21 -1.6633737713961295e+01 -1.7203208165445368e+01 5.2562385095055433e+01
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22 -2.7844847557443828e+01 -7.7953407984053289e+00 -4.0489034913365863e+01
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23 4.4059864874789000e+01 2.5416354812928713e+01 -1.1566170698695506e+01
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24 1.0131372131491679e+01 -4.7953630260857068e+01 2.6596969158757638e+01
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25 -3.8708304981504511e+01 3.7071296641791713e+00 -3.1709087966863780e+01
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26 2.8012734697616040e+01 4.3989325330606924e+01 4.4933443626092116e+00
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27 9.8571567278348269e+00 -5.1411324950212602e+01 1.9573060253383161e+01
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28 -4.2912541162578357e+01 1.6049871039177582e+01 -2.8368172517392424e+01
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29 3.3449864994342612e+01 3.5359615809960985e+01 8.7714788591227322e+00
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...
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