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[lammps-users] energetic Au deposition into polymer
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[lammps-users] energetic Au deposition into polymer


From: Fernanda S Teixeira <nandast@...6816...>
Date: Tue, 20 Jun 2017 13:58:52 -0300

Dear all,

   My substrate are coarse-grained PMMA. The monomers from the same chain are are linked by FENE bonds and monomers from different chains interact via LJ. The system was equilibrated. The correspondent data file is attached ("pmma_final.dat"). I am depositing energetic atoms of Au. I divided the deposition regions into 16 different areas, so I have 1 particle deposited for a square nanometer. My script is bellow.
   I am playing with langevin damping parameter and I am also using fix bond/break to simulate polymer damage.  I am doing deposition in loops, so I can run nvt and also force bias monte carlo between deposition events. 

   When I use a damping parameters that does not break bonds (0.01), everything is ok. But when I use values higher than 0.02 and some bonds are broken (for my criteria, typically 2-3 broke bonds per deposition), I got this kind of message (after 2 or 3 loops):

ERROR on proc 0: Bond atoms 208 209 missing on proc 0 at step 511010 (../neigh_bond.cpp:65)


Sometimes it happens just after deposition, sometimes during monte nvt or fb monte carlo.

This happens for 1 or more processors.
Maybe is bad dynamics, but I tracking thermo I cannot see any abrupt variation of temperature. And I tried also to increase number of steps for nvt and for fb-monte carlo.
  I have also extended communication between atoms using a larger cutoff "comm_modify cutoff 120.0"

  I would appreciated some tip.

Fernanda S Teixeira.


# Gold deposition

clear
units metal
dimension 3
boundary p p m
neighbor 2.0 bin
atom_style bond
special_bonds   fene
atom_modify map array
bond_style      fene

pair_style lj/cut 12


timestep 0.001

# ---------- Define Settings ---------------------


read_data pmma_final.dat

pair_coeff 1 1 0.07 5.16 12
pair_coeff 2 2 0.2294 2.629 12
pair_modify shift yes mix geometric



# ---------- Define Interatomic Potential ---------------------

mass 2 197.0

bond_coeff 1 0.08 7.5 0.07 5.16


# Potential Simples de Lennard-Jones

neigh_modify every 1 delay 1 check yes



thermo 500
thermo_style custom step atoms pe ke etotal lx ly lz vol temp press zlo zhi density
compute all all temp
thermo_modify temp all lost ignore flush yes


#----------------------------------------------------------------------------------
change_box all boundary p p f x final 0 40 y final 0 40 z final 0 115 #remap
#neigh_modify    delay 0
group addatoms type 2
region          mobile block 0 40 0 40 10 INF
group mobile region mobile
comm_modify cutoff 120.0



#----------------------------Running PMMA in nvt for a while



print "Equilibrando a 300 K apos mudanca na caixa"

fix nvt1 mobile nve
fix langv1 mobile langevin 300 300 0.02 587283

 
dump equilibracao_300K all xyz 1000 checagem_PMMA_mudanca_caixa.xyz

run 10000
undump equilibracao_300K
unfix nvt1
unfix langv1

#------------------------------------------------------------------------------------
# Deposition



region slab1 block 0 10 0 10 113 115
region slab2 block 0 10 10 20 113 115
region slab3 block 0 10 20 30 113 115
region slab4 block 0 10 30 40 113 115
region slab5 block 10 20 0 10 113 115
region slab6 block 10 20 10 20 113 115
region slab7 block 10 20 20 30 113 115
region slab8 block 10 20 30 40 113 115
region slab9 block 20 30 0 10 113 115
region slab10 block 20 30 10 20 113 115
region slab11 block 20 30 20 30 113 115
region slab12 block 20 30 30 40 113 115
region slab13 block 30 40 0 10 113 115
region slab14 block 30 40 10 20 113 115
region slab15 block 30 40 20 30 113 115
region slab16 block 30 40 30 40 113 115


fix bb mobile bond/break 1 1 7.5 prob 0.3 49829
thermo_style custom step atoms pe ke etotal lx ly lz vol temp press zlo zhi density f_bb[2]
thermo_modify temp all lost ignore flush yes

variable j loop 50
label loop_inicio


fix 2 addatoms nve
fix 3 mobile langevin 300.0 300.0 0.02 587283
fix 3_a mobile nve


print "Deposicao"



fix 1a addatoms deposit 1 2 100000 12345 region slab1 near 1.0 vz -140 -140
fix 2a addatoms deposit 1 2 100000 12345 region slab2 near 1.0 vz -140 -140
fix 3a addatoms deposit 1 2 100000 12345 region slab3 near 1.0 vz -140 -140
fix 4a addatoms deposit 1 2 100000 12345 region slab4 near 1.0 vz -140 -140
fix 5a addatoms deposit 1 2 100000 12345 region slab5 near 1.0 vz -140 -140
fix 6a addatoms deposit 1 2 100000 12345 region slab6 near 1.0 vz -140 -140
fix 7a addatoms deposit 1 2 100000 12345 region slab7 near 1.0 vz -140 -140
fix 8a addatoms deposit 1 2 100000 12345 region slab8 near 1.0 vz -140 -140
fix 9a addatoms deposit 1 2 100000 12345 region slab9 near 1.0 vz -140 -140
fix 10a addatoms deposit 1 2 100000 12345 region slab10 near 1.0 vz -140 -140
fix 11a addatoms deposit 1 2 100000 12345 region slab11 near 1.0 vz -140 -140
fix 12a addatoms deposit 1 2 100000 12345 region slab12 near 1.0 vz -140 -140
fix 13a addatoms deposit 1 2 100000 12345 region slab13 near 1.0 vz -140 -140
fix 14a addatoms deposit 1 2 100000 12345 region slab14 near 1.0 vz -140 -140
fix 15a addatoms deposit 1 2 100000 12345 region slab15 near 1.0 vz -140 -140
fix 16a addatoms deposit 1 2 100000 12345 region slab16 near 1.0 vz -140 -140
#fix 16a addatoms deposit 1 2 100000 12345 region slab16 near 1.0 vz -140 -140


 

dump            2a all xyz 10 PMMA_deposit_$j.xyz 


run 100000
unfix 2
unfix 3
unfix 3_a
undump 2a


#----------------------Running system in nvt for while --------------------


print "Running nvt at 300 K"

fix nvt1 mobile nve
fix nvt2 addatoms nve
fix langv1 mobile langevin 300 300 0.008 587283

run 200000

unfix nvt1
unfix nvt2
unfix langv1


#----------------------Running system in force bias MC --------------------
print "Monte Carlo"
fix mc1 mobile tfmc 0.10 300 159345 com 1 1 0 rot
fix mc2 addatoms tfmc 0.10 300 159345 com 1 1 0 rot



dump            3a all xyz 10000 PMMA_MC_$j.xyz 

run 200000
unfix mc1
unfix mc2
undump 3a


next j
jump Loop_PMMA_deposit_op.in loop_inicio

write_data deposition.dat

--
Dra. Fernanda de Sá Teixeira
Especialista em Laboratório
Laboratório de Filmes Finos
(http://fap.if.usp.br/~lff)
Instituto de Física da USP
Fone/Fax: 11 3091 6625 / 11 3091 7140
LAMMPS data file via write_data, version 22 Jul 2016-ICMS, timestep = 10000000

1200 atoms
2 atom types
1180 bonds
1 bond types

0.0000000000000000e+00 4.0000000000000000e+01 xlo xhi
0.0000000000000000e+00 4.0000000000000000e+01 ylo yhi
0.0000000000000000e+00 1.1000000000000000e+02 zlo zhi

Masses

1 100
2 197

Bond Coeffs # fene

1 0.08 7.5 0.07 5.16

Atoms # bond

404 7 1 9.9002614863294536e+00 1.8358358852359860e+01 6.8458335895644389e+00 0 -1 0
810 14 1 4.3312768778739379e+00 4.7300892284786915e+00 1.0723679529392045e+01 0 1 0
809 14 1 1.3829066206808245e+00 9.9568789331020591e-01 1.2880945417523241e+01 0 1 0
804 14 1 7.6727636654349309e+00 9.2478289641722666e-01 1.3691067414737031e+01 0 1 0
803 14 1 7.2599532163659868e+00 5.0433094350663421e-01 8.6382158079111697e+00 0 1 0
817 14 1 9.5175479195658816e+00 6.5714217635185754e+00 1.3099697318751968e+01 0 1 0
818 14 1 1.0731986471078619e+01 4.6926551927629330e+00 8.6230889416017789e+00 0 1 0
819 14 1 1.3815805834282104e+01 1.9448961180560584e+00 1.1405172270792679e+01 0 1 0
392 7 1 1.5603092757040613e+01 6.2553542562696407e+00 1.4057582227071149e+01 0 0 0
389 7 1 1.5346716400864963e+01 7.4644845374195672e+00 8.7235319240345444e+00 0 0 0
393 7 1 1.9522248388033262e+01 4.8852709146750124e+00 1.1580734286374319e+01 0 0 0
382 7 1 2.4495570156406391e+01 2.9316506650248062e+00 1.2465101773827714e+01 0 0 0
782 14 1 2.9168741965098022e+01 7.1221943340466272e+00 9.9477749634799899e+00 -1 1 0
380 7 1 2.9528340509475168e+01 1.8571840038655387e+00 1.0495693179644375e+01 0 0 0
811 14 1 6.0126382141753254e-02 6.4081309021467563e+00 1.2636674370982838e+01 0 1 0
783 14 1 3.3171060500992795e+01 6.6272972048823560e+00 1.2608849369728029e+01 -1 1 0
784 14 1 3.5720175789806682e+01 2.4732605615081287e+00 1.2033428126729540e+01 -1 1 0
815 14 1 2.3835009954753930e+00 1.1923334950321088e+01 1.0224464639570643e+01 0 1 0
816 14 1 7.2313186807048240e+00 1.0496722268889741e+01 1.0932051547607053e+01 0 1 0
684 12 1 6.2487950192417818e-01 1.5213903767689285e+01 1.4735526566441081e+01 0 0 0
406 7 1 5.8638629941382847e+00 1.6025481608494971e+01 1.1544424769560225e+01 0 -1 0
388 7 1 1.1676141511154002e+01 1.0734860306803656e+01 8.1007059247911481e+00 0 0 0
387 7 1 1.2076803308005843e+01 1.4897115511719884e+01 1.0621305216007928e+01 0 0 0
390 7 1 1.6690764477551230e+01 1.1712430419255213e+01 1.0712145117868451e+01 0 0 0
384 7 1 2.2317247049904925e+01 1.1439258002404983e+01 9.6536779479233079e+00 0 0 0
391 7 1 1.9626099989041546e+01 9.4382918311340518e+00 1.3972253544429243e+01 0 0 0
385 7 1 2.0530835265651667e+01 1.6020604872282142e+01 8.9553675604756062e+00 0 0 0
383 7 1 2.4222893322330183e+01 7.8299001769045802e+00 1.2335133730194288e+01 0 0 0
781 14 1 2.8501476533013456e+01 1.1914448716186930e+01 9.7191508439792678e+00 -1 1 0
840 14 1 2.9130293543042171e+01 1.5412806584262583e+01 1.3734687486117675e+01 0 0 0
814 14 1 3.7721525396109584e+01 1.3144154574376353e+01 1.0510680358262638e+01 -1 1 0
813 14 1 3.3957813084502149e+01 1.2053620808841988e+01 1.3598184878749477e+01 -1 1 0
405 7 1 6.5841709092888419e+00 2.0659541319540047e+01 9.7184675473554059e+00 0 -1 0
712 12 1 2.6871169973750884e+00 2.0510951232803023e+01 1.3669517832208168e+01 0 0 0
713 12 1 5.0321695173535330e-01 1.8958274359588025e+01 9.5645757631525239e+00 0 0 0
402 7 1 1.4443264266826388e+01 2.2623931620582656e+01 1.3496650266167668e+01 0 -1 0
407 7 1 9.7019900615545165e+00 1.8475478285352366e+01 1.3705484493334053e+01 0 -1 0
403 7 1 1.2152664007628509e+01 2.1957289746454094e+01 9.3563208864095273e+00 0 -1 0
386 7 1 1.6035646871609426e+01 1.7624559921478284e+01 1.0364148700972537e+01 0 0 0
826 14 1 2.0349559386057319e+01 2.1536959034662299e+01 1.2126032215729207e+01 0 0 0
827 14 1 2.3165587099016914e+01 1.7959919260341358e+01 1.4086326690270289e+01 0 0 0
716 12 1 3.1714451917720670e+01 2.1311819211510201e+01 1.1434203215823690e+01 -1 0 0
715 12 1 3.3773616216986184e+01 1.6749880192705980e+01 1.0366165665579301e+01 -1 0 0
714 12 1 3.6988134354280007e+01 1.9045233040010480e+01 1.3088596590688494e+01 -1 0 0
677 12 1 2.1735215337832527e+00 2.4596755864696512e+01 9.7790732757110792e+00 0 0 0
678 12 1 6.7197669642045872e+00 2.6254253449012772e+01 9.8949740949714968e+00 0 0 0
788 14 1 3.1131316329941945e+00 3.0451501863416780e+01 8.9127309327105380e+00 0 0 0
598 10 1 4.4003191447172103e+00 3.1353631326894245e+01 1.4053560884799028e+01 1 1 0
679 12 1 8.2815434264894634e+00 2.4282655190497291e+01 1.4101579025741698e+01 0 0 0
790 14 1 9.6945747503907942e+00 3.1098450976707767e+01 8.0864663359920588e+00 0 0 0
597 10 1 9.1589278711760933e+00 3.0379053200366325e+01 1.3216371669805598e+01 1 1 0
791 14 1 1.3028320130478658e+01 2.7700005591676632e+01 9.5949919472793219e+00 0 0 0
720 12 1 2.2381387429164725e+01 2.8893559758694689e+01 1.0015190175244864e+01 -1 0 0
824 14 1 1.7233172193937961e+01 3.0320648169516488e+01 1.3673559669824142e+01 0 0 0
825 14 1 1.8076755142255230e+01 2.5827558205638852e+01 1.1393599381288652e+01 0 0 0
792 14 1 1.7086574679774113e+01 3.0193143767183546e+01 8.1111366315214948e+00 0 0 0
719 12 1 2.3866672780327267e+01 2.5634224504106303e+01 1.3331109492115084e+01 -1 0 0
718 12 1 2.7050151113540810e+01 2.9127457465237736e+01 1.3092263900717803e+01 -1 0 0
717 12 1 3.0670853201781988e+01 2.6065251684509828e+01 1.1880387427893135e+01 -1 0 0
787 14 1 3.9781777355302758e+01 2.8974544979039031e+01 1.2420002080487329e+01 -1 0 0
676 12 1 3.7494568138035859e+01 2.4352379908010970e+01 1.1531551966208950e+01 -1 0 0
789 14 1 6.0428761880383179e+00 3.4325248509258024e+01 8.1871109785039557e+00 0 0 0
808 14 1 2.0651334041634422e+00 3.6034595891482496e+01 1.1949232004651545e+01 0 0 0
805 14 1 7.9697928916753087e+00 3.5834882186762577e+01 1.3582900257515782e+01 0 0 0
823 14 1 1.3669815215357763e+01 3.2889767183791911e+01 1.1568303114093780e+01 0 0 0
802 14 1 1.1213378197268550e+01 3.7291398996657648e+01 9.1474093264123475e+00 0 0 0
801 14 1 1.6285432559687973e+01 3.7935721889154486e+01 8.9747584742242328e+00 0 0 0
793 14 1 2.0637025968199065e+01 3.3962493902159295e+01 7.8704098277553163e+00 0 0 0
800 14 1 2.1056131006800854e+01 3.8783768475765996e+01 1.0415873467790300e+01 0 0 0
799 14 1 1.9158553948249306e+01 3.5402008615829665e+01 1.3296346814781963e+01 0 0 0
794 14 1 2.4380827091523862e+01 3.3722372876798637e+01 1.1503684531270649e+01 0 0 0
381 7 1 2.6452031180994616e+01 3.8591900047400351e+01 1.2686258950589634e+01 0 -1 0
379 7 1 3.1771345223529362e+01 3.9504511759956358e+01 1.4253898528482038e+01 0 -1 0
378 7 1 3.1160523950831010e+01 3.5692904900277689e+01 1.0884224724536807e+01 0 -1 0
786 14 1 3.6675253227241534e+01 3.2698024113289286e+01 1.1852855926016055e+01 -1 0 0
785 14 1 3.7017922910790354e+01 3.7768002546948090e+01 1.1483833097547034e+01 -1 0 0
369 7 1 2.8770968624955588e+00 2.9389886975670412e+00 1.8068609650338374e+01 1 0 0
370 7 1 2.9661213832075202e+00 6.8685172357571878e+00 2.0923070892652841e+01 1 0 0
368 7 1 7.4730345872818464e+00 4.5881023336010358e+00 1.7745561333216948e+01 1 0 0
820 14 1 1.2104751930166550e+01 2.3328419230342887e+00 1.6139984648427525e+01 0 1 0
367 7 1 1.0710798665472748e+01 3.3120657517583889e+00 2.1246741871242889e+01 1 0 0
411 7 1 1.1947727973912274e+01 7.6553952875371314e+00 1.7930158785967592e+01 0 -1 0
412 7 1 1.6203529469727144e+01 5.7101905065474039e+00 1.9672446665629217e+01 0 -1 0
396 7 1 1.7456569630822834e+01 6.8998086762294597e-01 1.4954956164601620e+01 0 0 0
394 7 1 2.1255319467321392e+01 4.8561543167739156e+00 1.6241957607446487e+01 0 0 0
413 7 1 1.9579424384633832e+01 2.0794613918119951e+00 2.0941943978477688e+01 0 -1 0
830 14 1 2.1079692930773053e+01 7.7188826217827735e+00 2.1418673569853652e+01 0 0 0
395 7 1 2.2236278772603001e+01 3.9988176787526818e+01 1.6046467966829798e+01 0 -1 0
837 14 1 2.8661484520755351e+01 4.5273610198764782e+00 1.5627607931786017e+01 0 0 0
832 14 1 2.5174350507331685e+01 3.4408059659362542e+00 1.9941065025555201e+01 0 0 0
662 12 1 2.9803245166878895e+01 7.4194899878902207e+00 2.0858475157931291e+01 -1 0 0
836 14 1 3.2414118924809628e+01 3.0532332747739228e+00 1.8067153870773481e+01 0 0 0
372 7 1 3.7572052682181038e+01 4.0830719278687369e+00 1.7751224211949058e+01 0 0 0
590 10 1 3.7274386617265995e+00 9.8816247907981332e+00 1.4929610616657019e+01 1 1 0
591 10 1 7.0998000522407692e+00 1.0436094571204459e+01 1.8110304393715289e+01 1 1 0
589 10 1 1.7480049685918022e+00 1.1746550494914128e+01 1.9143063813120669e+01 1 1 0
683 12 1 4.9656123074783993e+00 1.5579953829676926e+01 1.7090110763263514e+01 0 0 0
588 10 1 6.0131766545648135e-01 1.5724620235448967e+01 2.1912056480992046e+01 1 1 0
409 7 1 1.1352828632369672e+01 1.2567234531802189e+01 1.5648871113481318e+01 0 -1 0
410 7 1 1.5690385473817228e+01 1.0878229473228609e+01 1.7428977363797934e+01 0 -1 0
68 2 1 1.2027493996183340e+01 1.2414796992094562e+01 2.1251521696440630e+01 0 0 0
828 14 1 1.9484340480492083e+01 1.4849230709812016e+01 1.5181990505822530e+01 0 0 0
63 2 1 1.6480139567052149e+01 1.5643014049417797e+01 2.0550653722100190e+01 0 0 0
829 14 1 2.0857800153277129e+01 1.2028678188833874e+01 1.9064934476533470e+01 0 0 0
831 14 1 2.4886207918184020e+01 8.2512026357614676e+00 1.8570875513380031e+01 0 0 0
838 14 1 2.8842380951875484e+01 9.4666441832063821e+00 1.5165100075779796e+01 0 0 0
839 14 1 2.5190436418460557e+01 1.2646711990882851e+01 1.5118370570088326e+01 0 0 0
667 12 1 2.6420851638383166e+01 1.2737166745834434e+01 2.1189267325221834e+01 -1 0 0
664 12 1 3.1298886248982910e+01 1.2823275966330156e+01 1.9141183756760388e+01 -1 0 0
371 7 1 3.8226671712112214e+01 7.9332248327316304e+00 2.0834432333959047e+01 0 0 0
663 12 1 3.3446966883678662e+01 8.5731176243856240e+00 1.7932022195645164e+01 -1 0 0
812 14 1 3.8242835786710032e+01 1.0121992943953117e+01 1.5471066296998163e+01 -1 1 0
685 12 1 3.6951452676034869e+01 1.4813533129908826e+01 1.7920727512156230e+01 -1 0 0
682 12 1 6.2270417971292087e+00 2.0371304475204180e+01 1.7648573579333885e+01 0 0 0
711 12 1 6.9089840051884499e-01 1.9880526671025812e+01 1.8076864502350393e+01 0 0 0
408 7 1 1.4079153309581104e+01 1.6595035697437527e+01 1.5055452850444405e+01 0 -1 0
69 2 1 1.0099634629392440e+01 1.6624112413539304e+01 1.9321987827425144e+01 0 0 0
70 2 1 1.2708936426391867e+01 2.0658157709025758e+01 1.8207927349656632e+01 0 0 0
61 2 1 1.7881370862862365e+01 2.0067265071461048e+01 1.6926910402020557e+01 0 0 0
62 2 1 2.0965428658910966e+01 1.7547738112864291e+01 2.0030177434198070e+01 0 0 0
73 2 1 2.4187585370136848e+01 2.1906728038310082e+01 1.7499114323437503e+01 0 0 0
668 12 1 2.6690462656374173e+01 1.6941532203478715e+01 1.8485040117718739e+01 -1 0 0
687 12 1 2.9746477350659870e+01 2.1410986327303021e+01 1.6358465675549294e+01 -1 0 0
74 2 1 2.7238656032020252e+01 2.2322593243637641e+01 2.1301971676638047e+01 0 0 0
670 12 1 3.2822247818120360e+01 2.1494045776518959e+01 2.1287074502460989e+01 -1 0 0
686 12 1 3.3250778781060347e+01 1.7848661929219631e+01 1.6800506934658319e+01 -1 0 0
710 12 1 3.7922526214501993e+01 2.1887327448324193e+01 2.1480017818331568e+01 -1 0 0
681 12 1 3.8191252863423277e+00 2.4185306686212304e+01 1.9767883041904319e+01 0 0 0
680 12 1 3.7026663864280445e+00 2.5832920214211324e+01 1.4953433297922604e+01 0 0 0
599 10 1 2.2256572702076345e+00 2.9875069626880130e+01 1.8301511600383535e+01 1 1 0
596 10 1 7.9468782254458246e+00 2.8292541548156390e+01 1.7359509266470777e+01 1 1 0
401 7 1 1.3214499066996565e+01 2.7071630494957617e+01 1.5446491777535240e+01 0 -1 0
595 10 1 9.4725887417400827e+00 2.4289958655997445e+01 1.9827428030039375e+01 1 1 0
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1116 19 1 1.3415645398504513e+01 3.6798161580399231e+01 1.0214282134540652e+02 1 0 -1
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1091 19 1 5.0882423323662795e+00 1.5067200415452772e+01 1.0470028989828218e+02 1 0 -1
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1128 19 1 2.8338667843123449e+01 1.1306266145258745e+01 1.0335076413306597e+02 1 0 -1
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182 4 1 9.1448530442177738e+00 1.8797744732453175e+01 1.0613863502625341e+02 0 1 -1
181 4 1 1.2044063868188198e+01 2.2306417421604536e+01 1.0753089162322325e+02 0 1 -1
1122 19 1 1.8024013046456979e+01 2.3188182535443815e+01 1.0437109447419475e+02 1 0 -1
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1087 19 1 3.1589216460477111e+01 2.3709374248332367e+01 1.0383202520433632e+02 0 0 -1
1094 19 1 3.8854564951717386e+01 2.2125578214617377e+01 1.0375839482748837e+02 0 0 -1
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1088 19 1 3.4495942419235085e+01 2.1611383723256914e+01 1.0711191720737826e+02 0 0 -1
1109 19 1 6.8070188150742386e+00 2.3994045271161539e+01 1.0420767772411087e+02 1 0 -1
1108 19 1 4.8105442238277920e+00 2.4319373198563337e+01 1.0862538258084723e+02 1 0 -1
1095 19 1 1.6279600001948891e+00 2.6053457539568978e+01 1.0300136694569427e+02 1 0 -1
1096 19 1 1.7609966003878541e+00 3.0075502403222284e+01 1.0611044308986911e+02 1 0 -1
1110 19 1 9.2926098077177439e+00 2.8227911545287725e+01 1.0507404043865942e+02 1 0 -1
1119 19 1 1.4725468791359154e+01 2.8714677622388106e+01 1.0365417083989379e+02 1 0 -1
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1120 19 1 1.9434488257960552e+01 2.8986152233794193e+01 1.0528888387860790e+02 1 0 -1
1086 19 1 2.8357732995974981e+01 2.7293742681976447e+01 1.0427049895814184e+02 0 0 -1
1107 19 1 3.9789094148714184e+01 2.5124384619842228e+01 1.0892860941221362e+02 0 0 -1
1106 19 1 3.6825010254373943e+01 2.6972631434285685e+01 1.0549073359614050e+02 0 0 -1
1105 19 1 3.2848445575950890e+01 2.9271645595568348e+01 1.0785950572086006e+02 0 0 -1
1104 19 1 3.7074605822265852e+01 3.1746098561631957e+01 1.0801072870762546e+02 0 0 -1
1098 19 1 1.2775510414197830e+00 3.5447739686079743e+01 1.0418920277056321e+02 1 0 -1
1097 19 1 5.3748329921664082e+00 3.3436597310657980e+01 1.0621270081447115e+02 1 0 -1
200 4 1 8.4419430521121388e+00 3.8537393080814425e+01 1.0361810620911953e+02 0 0 -1
1118 19 1 1.4153212739582644e+01 3.2785552727022889e+01 1.0661157484349316e+02 1 0 -1
866 15 1 1.7411826668237335e+01 3.9689373890455876e+01 1.0521585803968242e+02 0 -1 0
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1102 19 1 2.9217958165176093e+01 3.3723206552754554e+01 1.0377291264245764e+02 0 0 -1
1101 19 1 2.9466380608657264e+01 3.8524115608377969e+01 1.0474660248593642e+02 0 0 -1
1103 19 1 3.4032615621584107e+01 3.4201030376284656e+01 1.0506216072109193e+02 0 0 -1
1099 19 1 3.7624658373244195e+01 3.8632696981856597e+01 1.0487767614428887e+02 0 0 -1

Velocities

404 2.5480983243254712e-01 -1.5894146909793139e+00 -1.6727109086363305e+00
810 -4.0034761643924227e-01 -1.0359835121035847e+00 1.3483831550331435e-02
809 -2.7359819224812199e-01 -2.4441008390313718e-01 -7.5922388541716312e-01
804 -3.5577291015857981e-01 4.9076285911072570e-01 1.2133561357647515e+00
803 5.0852058097136732e-01 1.1217341775956431e+00 -6.9444406509269996e-01
817 -1.9430117194218638e-02 -3.2533037227495645e+00 8.9829609226153240e-01
818 -2.8127468296284019e-01 1.2660053791304624e+00 2.1371513875765915e+00
819 4.3954229368168465e-02 1.1613583419978348e+00 -1.3565479970074772e+00
392 -1.4635659756066601e+00 2.4740165093099026e-01 2.9367266977216666e-01
389 -1.8783185268032152e+00 1.6986758588997488e+00 1.1351646105373991e-01
393 -3.9831026371589489e+00 1.2794937718702248e+00 1.7655013467609773e+00
382 -5.8393875564059872e-01 2.4349456220440140e+00 -9.4986809026920471e-01
782 1.0589254982805767e+00 2.1369832664636212e+00 6.8874851620822652e-01
380 -8.4274682744687746e-02 7.6675683017352048e-01 1.3391786640263603e+00
811 6.5317087898748249e-01 -2.0163329928335072e+00 -6.7531075397782803e-01
783 -4.3195761409855299e-01 -5.7405726844108729e-01 -2.4231330849104009e+00
784 1.4800572716005793e+00 -8.8667086010714580e-01 -1.9063923851369191e-01
815 -2.2177003466166592e+00 -1.5733825128431658e+00 7.3535492186143014e-01
816 1.8410692436775772e-01 -4.2213055445362864e+00 6.2662733583719632e-01
684 -1.8287394936810104e+00 -1.4529992632962874e+00 2.0396782421629593e+00
406 -3.9802498480922410e-01 -5.5285979160036858e-02 -2.1611730498000719e+00
388 -8.4684983493150823e-01 -1.8420541992926025e+00 -1.6889279039533933e-01
387 -1.9415052741341521e-01 -9.9350056369724338e-01 -1.4891046182991545e+00
390 2.1502327733664530e+00 -1.7366634852410967e+00 6.1819337639153471e-01
384 -4.6393888898878405e-01 -6.4689531282458490e-01 1.2555850873904451e+00
391 2.4170476254391464e+00 3.4353925505636262e-02 -1.8291216959986250e+00
385 2.0774504703726576e-01 -1.3617985109074899e+00 2.5670512466035733e-01
383 1.6092127571818271e+00 -8.0862706647542948e-01 2.7575724545546532e+00
781 9.2395384758932220e-01 -1.9983167658052975e-01 -3.1813323524137682e-01
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1099 6.1977517066252363e-01 4.5453532250514650e-01 -1.2046616069674478e+00

Bonds

1 1 404 405
2 1 810 811
3 1 809 810
4 1 804 805
5 1 803 804
6 1 817 818
7 1 818 819
8 1 819 820
9 1 392 393
10 1 389 390
11 1 393 394
12 1 382 383
13 1 782 783
14 1 380 381
15 1 811 812
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18 1 815 816
19 1 816 817
20 1 684 685
21 1 406 407
22 1 388 389
23 1 387 388
24 1 390 391
25 1 384 385
26 1 391 392
27 1 385 386
28 1 383 384
29 1 781 782
30 1 814 815
31 1 813 814
32 1 405 406
33 1 712 713
34 1 713 714
35 1 402 403
36 1 407 408
37 1 403 404
38 1 386 387
39 1 826 827
40 1 827 828
41 1 716 717
42 1 715 716
43 1 714 715
44 1 677 678
45 1 678 679
46 1 788 789
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49 1 790 791
50 1 597 598
51 1 791 792
52 1 824 825
53 1 825 826
54 1 792 793
55 1 719 720
56 1 718 719
57 1 717 718
58 1 787 788
59 1 676 677
60 1 789 790
61 1 808 809
62 1 805 806
63 1 823 824
64 1 802 803
65 1 801 802
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67 1 800 801
68 1 799 800
69 1 794 795
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71 1 379 380
72 1 378 379
73 1 786 787
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75 1 369 370
76 1 370 371
77 1 368 369
78 1 820 821
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80 1 411 412
81 1 412 413
82 1 396 397
83 1 394 395
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86 1 395 396
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88 1 832 833
89 1 662 663
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91 1 372 373
92 1 590 591
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94 1 589 590
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96 1 588 589
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128 1 599 600
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180 1 695 696
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186 1 20 21
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188 1 553 554
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198 1 17 18
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200 1 593 594
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202 1 555 556
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204 1 594 595
205 1 65 66
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