5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
570 lines
53 KiB
Plaintext
570 lines
53 KiB
Plaintext
LAMMPS (30 Aug 2013)
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log log.flying_cube
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units real
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atom_style atomic
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variable lattice_constant equal 5.256227487
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variable c equal 6
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variable L equal (${lattice_constant}*$c)
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variable L equal (5.2562274870000003091*$c)
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variable L equal (5.2562274870000003091*6)
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variable V equal $L*$L*$L
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variable V equal 31.537364922000001854*$L*$L
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variable V equal 31.537364922000001854*31.537364922000001854*$L
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variable V equal 31.537364922000001854*31.537364922000001854*31.537364922000001854
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print "Volume : $V"
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Volume : 31367.233018713999627
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variable s equal 10
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variable dt equal 0.1
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variable v equal 0.1
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variable m equal 39.95
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# create system
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lattice fcc ${lattice_constant} origin 0.01 0.01 0.01
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lattice fcc 5.2562274870000003091 origin 0.01 0.01 0.01
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Lattice spacing in x,y,z = 5.25623 5.25623 5.25623
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region box block 0 $c 0 $c 0 $c
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region box block 0 6 0 $c 0 $c
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region box block 0 6 0 6 0 $c
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region box block 0 6 0 6 0 6
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boundary p p p
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# boundary p s s
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create_box 1 box
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Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 region box
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Created 864 atoms
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mass 1 $m
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mass 1 39.950000000000002842
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group all region box
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864 atoms in group all
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pair_style lj/cut 13.5
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pair_coeff 1 1 0.238 3.405
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# define region
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neighbor 1.0 bin
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neigh_modify delay 0 every 200 check no
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# neigh_modify delay 0 every $n
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reset_timestep 0
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thermo $s
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thermo 10
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compute_modify thermo_temp extra 0
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thermo_style custom step temp pxx pyy pzz etotal lx ly lz
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timestep ${dt}
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timestep 0.10000000000000000555
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min_modify line quadratic
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minimize 0. 0. 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 2.90511 Mbytes
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Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz
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0 0 -4.8909602e-07 -4.8909602e-07 -4.8909727e-07 -1743.9897 31.537365 31.537365 31.537365
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10 0 -4.8910206e-07 -4.8910173e-07 -4.891027e-07 -1743.9897 31.537365 31.537365 31.537365
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20 0 -4.8910163e-07 -4.8910171e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365
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30 0 -4.8910045e-07 -4.8910034e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365
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40 0 -4.8910136e-07 -4.891012e-07 -4.8910284e-07 -1743.9897 31.537365 31.537365 31.537365
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50 0 -4.8910093e-07 -4.8910075e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365
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60 0 -4.8910118e-07 -4.8910068e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365
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70 0 -4.8910152e-07 -4.891015e-07 -4.8910292e-07 -1743.9897 31.537365 31.537365 31.537365
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80 0 -4.8910039e-07 -4.891003e-07 -4.8910152e-07 -1743.9897 31.537365 31.537365 31.537365
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90 0 -4.8910067e-07 -4.8910044e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365
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100 0 -4.8910167e-07 -4.8910159e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365
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110 0 -4.8910086e-07 -4.8910059e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365
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120 0 -4.8910062e-07 -4.8910061e-07 -4.8910155e-07 -1743.9897 31.537365 31.537365 31.537365
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130 0 -4.8910107e-07 -4.8910086e-07 -4.8910219e-07 -1743.9897 31.537365 31.537365 31.537365
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140 0 -4.8910086e-07 -4.8910076e-07 -4.8910157e-07 -1743.9897 31.537365 31.537365 31.537365
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150 0 -4.8910119e-07 -4.8910116e-07 -4.8910235e-07 -1743.9897 31.537365 31.537365 31.537365
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160 0 -4.8910081e-07 -4.8910037e-07 -4.8910204e-07 -1743.9897 31.537365 31.537365 31.537365
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170 0 -4.8910074e-07 -4.8910056e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365
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180 0 -4.8910116e-07 -4.8910096e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365
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190 0 -4.8910145e-07 -4.8910125e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365
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200 0 -4.891014e-07 -4.8910125e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365
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210 0 -4.8910087e-07 -4.8910055e-07 -4.8910194e-07 -1743.9897 31.537365 31.537365 31.537365
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220 0 -4.8910114e-07 -4.8910114e-07 -4.8910217e-07 -1743.9897 31.537365 31.537365 31.537365
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230 0 -4.8910091e-07 -4.8910061e-07 -4.8910186e-07 -1743.9897 31.537365 31.537365 31.537365
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240 0 -4.8909998e-07 -4.8909969e-07 -4.8910083e-07 -1743.9897 31.537365 31.537365 31.537365
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250 0 -4.8910075e-07 -4.8910067e-07 -4.8910187e-07 -1743.9897 31.537365 31.537365 31.537365
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260 0 -4.8910094e-07 -4.8910053e-07 -4.8910199e-07 -1743.9897 31.537365 31.537365 31.537365
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270 0 -4.8910052e-07 -4.8910007e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365
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280 0 -4.8910008e-07 -4.8910018e-07 -4.8910121e-07 -1743.9897 31.537365 31.537365 31.537365
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290 0 -4.8910141e-07 -4.8910101e-07 -4.8910247e-07 -1743.9897 31.537365 31.537365 31.537365
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300 0 -4.8910129e-07 -4.8910131e-07 -4.8910231e-07 -1743.9897 31.537365 31.537365 31.537365
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310 0 -4.8910076e-07 -4.8910049e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365
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320 0 -4.8910069e-07 -4.8910069e-07 -4.8910182e-07 -1743.9897 31.537365 31.537365 31.537365
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330 0 -4.8910161e-07 -4.891015e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365
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340 0 -4.8910108e-07 -4.8910082e-07 -4.8910234e-07 -1743.9897 31.537365 31.537365 31.537365
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350 0 -4.8910041e-07 -4.891003e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365
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360 0 -4.8910112e-07 -4.8910093e-07 -4.8910167e-07 -1743.9897 31.537365 31.537365 31.537365
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370 0 -4.8910094e-07 -4.8910056e-07 -4.8910189e-07 -1743.9897 31.537365 31.537365 31.537365
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380 0 -4.8910084e-07 -4.8910062e-07 -4.8910171e-07 -1743.9897 31.537365 31.537365 31.537365
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390 0 -4.8910136e-07 -4.8910096e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365
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400 0 -4.8910095e-07 -4.8910088e-07 -4.8910169e-07 -1743.9897 31.537365 31.537365 31.537365
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410 0 -4.8910022e-07 -4.8910021e-07 -4.891012e-07 -1743.9897 31.537365 31.537365 31.537365
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420 0 -4.8910064e-07 -4.8910021e-07 -4.8910148e-07 -1743.9897 31.537365 31.537365 31.537365
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430 0 -4.8910133e-07 -4.8910124e-07 -4.8910259e-07 -1743.9897 31.537365 31.537365 31.537365
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440 0 -4.8910157e-07 -4.8910149e-07 -4.8910257e-07 -1743.9897 31.537365 31.537365 31.537365
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450 0 -4.8910088e-07 -4.8910081e-07 -4.8910183e-07 -1743.9897 31.537365 31.537365 31.537365
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460 0 -4.8910078e-07 -4.8910056e-07 -4.8910168e-07 -1743.9897 31.537365 31.537365 31.537365
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470 0 -4.8910048e-07 -4.8910015e-07 -4.8910164e-07 -1743.9897 31.537365 31.537365 31.537365
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480 0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07 -1743.9897 31.537365 31.537365 31.537365
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490 0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07 -1743.9897 31.537365 31.537365 31.537365
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500 0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07 -1743.9897 31.537365 31.537365 31.537365
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Loop time of 2.60095 on 4 procs for 500 steps with 864 atoms
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Minimization stats:
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Stopping criterion = max force evaluations
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Energy initial, next-to-last, final =
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-1743.9896675 -1743.9896675 -1743.9896675
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Force two-norm initial, final = 4.69398e-13 3.47977e-13
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Force max component initial, final = 2.08236e-14 1.74791e-14
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Final line search alpha, max atom move = 1 1.74791e-14
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Iterations, force evaluations = 500 1000
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Pair time (%) = 2.2023 (84.6729)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.349195 (13.4257)
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Outpt time (%) = 0.00349456 (0.134357)
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Other time (%) = 0.045961 (1.76709)
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Nlocal: 216 ave 216 max 216 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3107 ave 3107 max 3107 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 39744 ave 39744 max 39744 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 158976
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Ave neighs/atom = 184
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Neighbor list builds = 0
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Dangerous builds = 0
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reset_timestep 0
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variable xLO equal xlo
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variable xHI equal xhi
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variable yLO equal ylo
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variable yHI equal yhi
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variable zLO equal zlo
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variable zHI equal zhi
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# region BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box
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region BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box
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region BOX block 0 ${xHI} -0.5 31.7 -0.5 31.7 units box
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region BOX block 0 31.537364922000001854 -0.5 31.7 -0.5 31.7 units box
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fix ATC all atc field
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ATC: constructing shape function field estimate
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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fix_modify ATC mesh create 1 1 1 box p p p
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ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
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fix_modify ATC fields add stress velocity displacement
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fix_modify ATC fields add temperature kinetic_temperature
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fix_modify ATC fields add internal_energy energy
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fix_modify ATC output flying_cubeFE $s text binary tensor_components
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fix_modify ATC output flying_cubeFE 10 text binary tensor_components
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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# fix_modify ATC atomic_output flying_cubeMD $m text binary tensor_components
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dump dumpfc all atom $s flying_cube.dmp
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dump dumpfc all atom 10 flying_cube.dmp
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velocity all set $v 0.0 0.0 units box
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velocity all set 0.10000000000000000555 0.0 0.0 units box
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fix NVE all nve
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run 3500
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Setting up run ...
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ATC: computing bond matrix ...........done
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Memory usage per processor = 23.3621 Mbytes
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Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz
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0 160162.49 1803377.9 -4.8910028e-07 -4.8910148e-07 410741.67 31.537365 31.537365 31.537365
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10 160162.49 1803377.9 -4.891001e-07 -4.8910151e-07 410741.67 31.537365 31.537365 31.537365
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20 160162.49 1803377.9 -4.8910035e-07 -4.8910193e-07 410741.67 31.537365 31.537365 31.537365
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30 160162.49 1803377.9 -4.8909978e-07 -4.8910135e-07 410741.67 31.537365 31.537365 31.537365
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40 160162.49 1803377.9 -4.8910011e-07 -4.8910149e-07 410741.67 31.537365 31.537365 31.537365
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50 160162.49 1803377.9 -4.8910063e-07 -4.8910222e-07 410741.67 31.537365 31.537365 31.537365
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60 160162.49 1803377.9 -4.8910116e-07 -4.8910273e-07 410741.67 31.537365 31.537365 31.537365
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70 160162.49 1803377.9 -4.8909952e-07 -4.8910063e-07 410741.67 31.537365 31.537365 31.537365
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80 160162.49 1803377.9 -4.8909944e-07 -4.8910079e-07 410741.67 31.537365 31.537365 31.537365
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90 160162.49 1803377.9 -4.8909983e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365
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100 160162.49 1803377.9 -4.8910034e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365
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110 160162.49 1803377.9 -4.89101e-07 -4.8910251e-07 410741.67 31.537365 31.537365 31.537365
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120 160162.49 1803377.9 -4.8910056e-07 -4.8910197e-07 410741.67 31.537365 31.537365 31.537365
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130 160162.49 1803377.9 -4.8909949e-07 -4.8910097e-07 410741.67 31.537365 31.537365 31.537365
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140 160162.49 1803377.9 -4.8909962e-07 -4.891013e-07 410741.67 31.537365 31.537365 31.537365
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150 160162.49 1803377.9 -4.8910071e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365
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160 160162.49 1803377.9 -4.8910088e-07 -4.8910202e-07 410741.67 31.537365 31.537365 31.537365
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170 160162.49 1803377.9 -4.8910129e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365
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180 160162.49 1803377.9 -4.890993e-07 -4.8910071e-07 410741.67 31.537365 31.537365 31.537365
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190 160162.49 1803377.9 -4.8909971e-07 -4.8910093e-07 410741.67 31.537365 31.537365 31.537365
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ATC: computing bond matrix ...........done
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200 160162.49 1803377.9 -4.891008e-07 -4.8910283e-07 410741.67 31.537365 31.537365 31.537365
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210 160162.49 1803377.9 -4.890997e-07 -4.8910144e-07 410741.67 31.537365 31.537365 31.537365
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220 160162.49 1803377.9 -4.8910119e-07 -4.8910291e-07 410741.67 31.537365 31.537365 31.537365
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230 160162.49 1803377.9 -4.8909943e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365
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240 160162.49 1803377.9 -4.8910063e-07 -4.8910215e-07 410741.67 31.537365 31.537365 31.537365
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250 160162.49 1803377.9 -4.8909965e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365
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260 160162.49 1803377.9 -4.891006e-07 -4.891015e-07 410741.67 31.537365 31.537365 31.537365
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270 160162.49 1803377.9 -4.8909947e-07 -4.8910024e-07 410741.67 31.537365 31.537365 31.537365
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280 160162.49 1803377.9 -4.8910084e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365
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290 160162.49 1803377.9 -4.8909975e-07 -4.8910054e-07 410741.67 31.537365 31.537365 31.537365
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300 160162.49 1803377.9 -4.8910072e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365
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310 160162.49 1803377.9 -4.8909944e-07 -4.8910007e-07 410741.67 31.537365 31.537365 31.537365
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320 160162.49 1803377.9 -4.8910063e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365
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330 160162.49 1803377.9 -4.8909953e-07 -4.8910017e-07 410741.67 31.537365 31.537365 31.537365
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340 160162.49 1803377.9 -4.891006e-07 -4.8910125e-07 410741.67 31.537365 31.537365 31.537365
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350 160162.49 1803377.9 -4.8909961e-07 -4.8910025e-07 410741.67 31.537365 31.537365 31.537365
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360 160162.49 1803377.9 -4.8910103e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365
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370 160162.49 1803377.9 -4.8909975e-07 -4.8910072e-07 410741.67 31.537365 31.537365 31.537365
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380 160162.49 1803377.9 -4.8910078e-07 -4.8910186e-07 410741.67 31.537365 31.537365 31.537365
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390 160162.49 1803377.9 -4.8909978e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365
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ATC: computing bond matrix ...........done
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400 160162.49 1803377.9 -4.8910055e-07 -4.891012e-07 410741.67 31.537365 31.537365 31.537365
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410 160162.49 1803377.9 -4.8910124e-07 -4.8910227e-07 410741.67 31.537365 31.537365 31.537365
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420 160162.49 1803377.9 -4.8910154e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365
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430 160162.49 1803377.9 -4.8909931e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365
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440 160162.49 1803377.9 -4.8909944e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365
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450 160162.49 1803377.9 -4.8910046e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365
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460 160162.49 1803377.9 -4.8910099e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365
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470 160162.49 1803377.9 -4.890996e-07 -4.8910061e-07 410741.67 31.537365 31.537365 31.537365
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480 160162.49 1803377.9 -4.8910115e-07 -4.8910244e-07 410741.67 31.537365 31.537365 31.537365
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490 160162.49 1803377.9 -4.890994e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365
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500 160162.49 1803377.9 -4.8910113e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365
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510 160162.49 1803377.9 -4.8909993e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365
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520 160162.49 1803377.9 -4.8910114e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365
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530 160162.49 1803377.9 -4.8909951e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365
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540 160162.49 1803377.9 -4.8910118e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365
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550 160162.49 1803377.9 -4.8909977e-07 -4.8910067e-07 410741.67 31.537365 31.537365 31.537365
|
|
560 160162.49 1803377.9 -4.891014e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365
|
|
570 160162.49 1803377.9 -4.8910006e-07 -4.8910084e-07 410741.67 31.537365 31.537365 31.537365
|
|
580 160162.49 1803377.9 -4.8910121e-07 -4.8910187e-07 410741.67 31.537365 31.537365 31.537365
|
|
590 160162.49 1803377.9 -4.8910007e-07 -4.8910063e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
600 160162.49 1803377.9 -4.8910068e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365
|
|
610 160162.49 1803377.9 -4.8910136e-07 -4.891022e-07 410741.67 31.537365 31.537365 31.537365
|
|
620 160162.49 1803377.9 -4.891021e-07 -4.8910323e-07 410741.67 31.537365 31.537365 31.537365
|
|
630 160162.49 1803377.9 -4.8910001e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365
|
|
640 160162.49 1803377.9 -4.8910029e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365
|
|
650 160162.49 1803377.9 -4.8910081e-07 -4.8910162e-07 410741.67 31.537365 31.537365 31.537365
|
|
660 160162.49 1803377.9 -4.8910154e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365
|
|
670 160162.49 1803377.9 -4.8910161e-07 -4.8910291e-07 410741.67 31.537365 31.537365 31.537365
|
|
680 160162.49 1803377.9 -4.8910203e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365
|
|
690 160162.49 1803377.9 -4.8910016e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365
|
|
700 160162.49 1803377.9 -4.8910066e-07 -4.8910144e-07 410741.67 31.537365 31.537365 31.537365
|
|
710 160162.49 1803377.9 -4.891009e-07 -4.8910203e-07 410741.67 31.537365 31.537365 31.537365
|
|
720 160162.49 1803377.9 -4.8910149e-07 -4.8910252e-07 410741.67 31.537365 31.537365 31.537365
|
|
730 160162.49 1803377.9 -4.8910048e-07 -4.8910151e-07 410741.67 31.537365 31.537365 31.537365
|
|
740 160162.49 1803377.9 -4.8910177e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365
|
|
750 160162.49 1803377.9 -4.891001e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365
|
|
760 160162.49 1803377.9 -4.8910154e-07 -4.8910271e-07 410741.67 31.537365 31.537365 31.537365
|
|
770 160162.49 1803377.9 -4.8910033e-07 -4.8910152e-07 410741.67 31.537365 31.537365 31.537365
|
|
780 160162.49 1803377.9 -4.8910155e-07 -4.8910272e-07 410741.67 31.537365 31.537365 31.537365
|
|
790 160162.49 1803377.9 -4.8910029e-07 -4.89101e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
800 160162.49 1803377.9 -4.8910078e-07 -4.8910154e-07 410741.67 31.537365 31.537365 31.537365
|
|
810 160162.49 1803377.9 -4.891018e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365
|
|
820 160162.49 1803377.9 -4.891006e-07 -4.8910146e-07 410741.67 31.537365 31.537365 31.537365
|
|
830 160162.49 1803377.9 -4.8910022e-07 -4.891007e-07 410741.67 31.537365 31.537365 31.537365
|
|
840 160162.49 1803377.9 -4.8910043e-07 -4.891009e-07 410741.67 31.537365 31.537365 31.537365
|
|
850 160162.49 1803377.9 -4.8910087e-07 -4.8910142e-07 410741.67 31.537365 31.537365 31.537365
|
|
860 160162.49 1803377.9 -4.8910141e-07 -4.8910245e-07 410741.67 31.537365 31.537365 31.537365
|
|
870 160162.49 1803377.9 -4.8910209e-07 -4.8910276e-07 410741.67 31.537365 31.537365 31.537365
|
|
880 160162.49 1803377.9 -4.891025e-07 -4.8910339e-07 410741.67 31.537365 31.537365 31.537365
|
|
890 160162.49 1803377.9 -4.8910017e-07 -4.8910105e-07 410741.67 31.537365 31.537365 31.537365
|
|
900 160162.49 1803377.9 -4.8910109e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365
|
|
910 160162.49 1803377.9 -4.891016e-07 -4.8910262e-07 410741.67 31.537365 31.537365 31.537365
|
|
920 160162.49 1803377.9 -4.8910171e-07 -4.891025e-07 410741.67 31.537365 31.537365 31.537365
|
|
930 160162.49 1803377.9 -4.8910262e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365
|
|
940 160162.49 1803377.9 -4.8910059e-07 -4.891009e-07 410741.67 31.537365 31.537365 31.537365
|
|
950 160162.49 1803377.9 -4.8910111e-07 -4.8910188e-07 410741.67 31.537365 31.537365 31.537365
|
|
960 160162.49 1803377.9 -4.8910107e-07 -4.8910157e-07 410741.67 31.537365 31.537365 31.537365
|
|
970 160162.49 1803377.9 -4.891018e-07 -4.8910219e-07 410741.67 31.537365 31.537365 31.537365
|
|
980 160162.49 1803377.9 -4.8910204e-07 -4.8910243e-07 410741.67 31.537365 31.537365 31.537365
|
|
990 160162.49 1803377.9 -4.8910035e-07 -4.8910071e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
1000 160162.49 1803377.9 -4.8910205e-07 -4.8910244e-07 410741.67 31.537365 31.537365 31.537365
|
|
1010 160162.49 1803377.9 -4.8910037e-07 -4.8910126e-07 410741.67 31.537365 31.537365 31.537365
|
|
1020 160162.49 1803377.9 -4.8910181e-07 -4.8910224e-07 410741.67 31.537365 31.537365 31.537365
|
|
1030 160162.49 1803377.9 -4.891006e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365
|
|
1040 160162.49 1803377.9 -4.8910185e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365
|
|
1050 160162.49 1803377.9 -4.8910046e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365
|
|
1060 160162.49 1803377.9 -4.8910166e-07 -4.8910217e-07 410741.67 31.537365 31.537365 31.537365
|
|
1070 160162.49 1803377.9 -4.8910042e-07 -4.8910091e-07 410741.67 31.537365 31.537365 31.537365
|
|
1080 160162.49 1803377.9 -4.8910181e-07 -4.8910253e-07 410741.67 31.537365 31.537365 31.537365
|
|
1090 160162.49 1803377.9 -4.8910038e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365
|
|
1100 160162.49 1803377.9 -4.8910188e-07 -4.8910256e-07 410741.67 31.537365 31.537365 31.537365
|
|
1110 160162.49 1803377.9 -4.891003e-07 -4.8910088e-07 410741.67 31.537365 31.537365 31.537365
|
|
1120 160162.49 1803377.9 -4.8910208e-07 -4.8910255e-07 410741.67 31.537365 31.537365 31.537365
|
|
1130 160162.49 1803377.9 -4.8910067e-07 -4.8910136e-07 410741.67 31.537365 31.537365 31.537365
|
|
1140 160162.49 1803377.9 -4.8910201e-07 -4.8910268e-07 410741.67 31.537365 31.537365 31.537365
|
|
1150 160162.49 1803377.9 -4.8910075e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365
|
|
1160 160162.49 1803377.9 -4.8910156e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365
|
|
1170 160162.49 1803377.9 -4.8910063e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365
|
|
1180 160162.49 1803377.9 -4.8910186e-07 -4.8910287e-07 410741.67 31.537365 31.537365 31.537365
|
|
1190 160162.49 1803377.9 -4.8910059e-07 -4.8910133e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
1200 160162.49 1803377.9 -4.8910131e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365
|
|
1210 160162.49 1803377.9 -4.8910182e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365
|
|
1220 160162.49 1803377.9 -4.8910251e-07 -4.891035e-07 410741.67 31.537365 31.537365 31.537365
|
|
1230 160162.49 1803377.9 -4.8910028e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365
|
|
1240 160162.49 1803377.9 -4.8910048e-07 -4.8910147e-07 410741.67 31.537365 31.537365 31.537365
|
|
1250 160162.49 1803377.9 -4.8910121e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365
|
|
1260 160162.49 1803377.9 -4.8909966e-07 -4.8910047e-07 410741.67 31.537365 31.537365 31.537365
|
|
1270 160162.49 1803377.9 -4.8910146e-07 -4.8910223e-07 410741.67 31.537365 31.537365 31.537365
|
|
1280 160162.49 1803377.9 -4.8909992e-07 -4.8910094e-07 410741.67 31.537365 31.537365 31.537365
|
|
1290 160162.49 1803377.9 -4.8910138e-07 -4.891019e-07 410741.67 31.537365 31.537365 31.537365
|
|
1300 160162.49 1803377.9 -4.891001e-07 -4.8910051e-07 410741.67 31.537365 31.537365 31.537365
|
|
1310 160162.49 1803377.9 -4.8910147e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365
|
|
1320 160162.49 1803377.9 -4.8909992e-07 -4.8910037e-07 410741.67 31.537365 31.537365 31.537365
|
|
1330 160162.49 1803377.9 -4.891013e-07 -4.8910207e-07 410741.67 31.537365 31.537365 31.537365
|
|
1340 160162.49 1803377.9 -4.8910014e-07 -4.8910084e-07 410741.67 31.537365 31.537365 31.537365
|
|
1350 160162.49 1803377.9 -4.8910161e-07 -4.891024e-07 410741.67 31.537365 31.537365 31.537365
|
|
1360 160162.49 1803377.9 -4.8909974e-07 -4.8910055e-07 410741.67 31.537365 31.537365 31.537365
|
|
1370 160162.49 1803377.9 -4.8910123e-07 -4.8910198e-07 410741.67 31.537365 31.537365 31.537365
|
|
1380 160162.49 1803377.9 -4.891002e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365
|
|
1390 160162.49 1803377.9 -4.8910142e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
1400 160162.49 1803377.9 -4.8910123e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365
|
|
1410 160162.49 1803377.9 -4.8910199e-07 -4.8910214e-07 410741.67 31.537365 31.537365 31.537365
|
|
1420 160162.49 1803377.9 -4.8910181e-07 -4.8910242e-07 410741.67 31.537365 31.537365 31.537365
|
|
1430 160162.49 1803377.9 -4.8909979e-07 -4.8910018e-07 410741.67 31.537365 31.537365 31.537365
|
|
1440 160162.49 1803377.9 -4.8910055e-07 -4.8910117e-07 410741.67 31.537365 31.537365 31.537365
|
|
1450 160162.49 1803377.9 -4.8910125e-07 -4.8910179e-07 410741.67 31.537365 31.537365 31.537365
|
|
1460 160162.49 1803377.9 -4.8910148e-07 -4.8910232e-07 410741.67 31.537365 31.537365 31.537365
|
|
1470 160162.49 1803377.9 -4.8910211e-07 -4.8910265e-07 410741.67 31.537365 31.537365 31.537365
|
|
1480 160162.49 1803377.9 -4.8910259e-07 -4.8910328e-07 410741.67 31.537365 31.537365 31.537365
|
|
1490 160162.49 1803377.9 -4.8910061e-07 -4.8910073e-07 410741.67 31.537365 31.537365 31.537365
|
|
1500 160162.49 1803377.9 -4.8910132e-07 -4.8910159e-07 410741.67 31.537365 31.537365 31.537365
|
|
1510 160162.49 1803377.9 -4.8910164e-07 -4.8910222e-07 410741.67 31.537365 31.537365 31.537365
|
|
1520 160162.49 1803377.9 -4.8910047e-07 -4.8910077e-07 410741.67 31.537365 31.537365 31.537365
|
|
1530 160162.49 1803377.9 -4.8910171e-07 -4.891024e-07 410741.67 31.537365 31.537365 31.537365
|
|
1540 160162.49 1803377.9 -4.8910063e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365
|
|
1550 160162.49 1803377.9 -4.8910194e-07 -4.8910254e-07 410741.67 31.537365 31.537365 31.537365
|
|
1560 160162.49 1803377.9 -4.8910033e-07 -4.891013e-07 410741.67 31.537365 31.537365 31.537365
|
|
1570 160162.49 1803377.9 -4.8910162e-07 -4.8910241e-07 410741.67 31.537365 31.537365 31.537365
|
|
1580 160162.49 1803377.9 -4.8910061e-07 -4.8910107e-07 410741.67 31.537365 31.537365 31.537365
|
|
1590 160162.49 1803377.9 -4.891018e-07 -4.8910259e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
1600 160162.49 1803377.9 -4.8910144e-07 -4.8910146e-07 410741.67 31.537365 31.537365 31.537365
|
|
1610 160162.49 1803377.9 -4.8910161e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365
|
|
1620 160162.49 1803377.9 -4.8910094e-07 -4.8910177e-07 410741.67 31.537365 31.537365 31.537365
|
|
1630 160162.49 1803377.9 -4.8910123e-07 -4.8910162e-07 410741.67 31.537365 31.537365 31.537365
|
|
1640 160162.49 1803377.9 -4.8910206e-07 -4.8910241e-07 410741.67 31.537365 31.537365 31.537365
|
|
1650 160162.49 1803377.9 -4.8910246e-07 -4.8910282e-07 410741.67 31.537365 31.537365 31.537365
|
|
1660 160162.49 1803377.9 -4.891003e-07 -4.8910094e-07 410741.67 31.537365 31.537365 31.537365
|
|
1670 160162.49 1803377.9 -4.8910089e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365
|
|
1680 160162.49 1803377.9 -4.8910108e-07 -4.8910139e-07 410741.67 31.537365 31.537365 31.537365
|
|
1690 160162.49 1803377.9 -4.8910193e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365
|
|
1700 160162.49 1803377.9 -4.8910253e-07 -4.89103e-07 410741.67 31.537365 31.537365 31.537365
|
|
1710 160162.49 1803377.9 -4.8910023e-07 -4.8910072e-07 410741.67 31.537365 31.537365 31.537365
|
|
1720 160162.49 1803377.9 -4.8910078e-07 -4.8910154e-07 410741.67 31.537365 31.537365 31.537365
|
|
1730 160162.49 1803377.9 -4.8910159e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365
|
|
1740 160162.49 1803377.9 -4.8910166e-07 -4.8910204e-07 410741.67 31.537365 31.537365 31.537365
|
|
1750 160162.49 1803377.9 -4.8910241e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365
|
|
1760 160162.49 1803377.9 -4.8910319e-07 -4.8910314e-07 410741.67 31.537365 31.537365 31.537365
|
|
1770 160162.49 1803377.9 -4.8910061e-07 -4.8910065e-07 410741.67 31.537365 31.537365 31.537365
|
|
1780 160162.49 1803377.9 -4.8910212e-07 -4.8910225e-07 410741.67 31.537365 31.537365 31.537365
|
|
1790 160162.49 1803377.9 -4.8910003e-07 -4.8910077e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
1800 160162.49 1803377.9 -4.8910129e-07 -4.8910219e-07 410741.67 31.537365 31.537365 31.537365
|
|
1810 160162.49 1803377.9 -4.8910037e-07 -4.8910129e-07 410741.67 31.537365 31.537365 31.537365
|
|
1820 160162.49 1803377.9 -4.8910138e-07 -4.8910184e-07 410741.67 31.537365 31.537365 31.537365
|
|
1830 160162.49 1803377.9 -4.8910012e-07 -4.8910085e-07 410741.67 31.537365 31.537365 31.537365
|
|
1840 160162.49 1803377.9 -4.8910138e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365
|
|
1850 160162.49 1803377.9 -4.8910015e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365
|
|
1860 160162.49 1803377.9 -4.8910204e-07 -4.8910242e-07 410741.67 31.537365 31.537365 31.537365
|
|
1870 160162.49 1803377.9 -4.8910022e-07 -4.8910074e-07 410741.67 31.537365 31.537365 31.537365
|
|
1880 160162.49 1803377.9 -4.8910147e-07 -4.8910194e-07 410741.67 31.537365 31.537365 31.537365
|
|
1890 160162.49 1803377.9 -4.8910029e-07 -4.8910108e-07 410741.67 31.537365 31.537365 31.537365
|
|
1900 160162.49 1803377.9 -4.8910167e-07 -4.8910199e-07 410741.67 31.537365 31.537365 31.537365
|
|
1910 160162.49 1803377.9 -4.891003e-07 -4.8910093e-07 410741.67 31.537365 31.537365 31.537365
|
|
1920 160162.49 1803377.9 -4.8910133e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365
|
|
1930 160162.49 1803377.9 -4.8910033e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365
|
|
1940 160162.49 1803377.9 -4.8910152e-07 -4.8910179e-07 410741.67 31.537365 31.537365 31.537365
|
|
1950 160162.49 1803377.9 -4.8910025e-07 -4.8910087e-07 410741.67 31.537365 31.537365 31.537365
|
|
1960 160162.49 1803377.9 -4.8910156e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365
|
|
1970 160162.49 1803377.9 -4.8910009e-07 -4.8910059e-07 410741.67 31.537365 31.537365 31.537365
|
|
1980 160162.49 1803377.9 -4.8910173e-07 -4.8910251e-07 410741.67 31.537365 31.537365 31.537365
|
|
1990 160162.49 1803377.9 -4.8910036e-07 -4.8910106e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
2000 160162.49 1803377.9 -4.891014e-07 -4.8910256e-07 410741.67 31.537365 31.537365 31.537365
|
|
2010 160162.49 1803377.9 -4.8910159e-07 -4.8910279e-07 410741.67 31.537365 31.537365 31.537365
|
|
2020 160162.49 1803377.9 -4.8910238e-07 -4.8910344e-07 410741.67 31.537365 31.537365 31.537365
|
|
2030 160162.49 1803377.9 -4.891e-07 -4.8910112e-07 410741.67 31.537365 31.537365 31.537365
|
|
2040 160162.49 1803377.9 -4.8910103e-07 -4.89102e-07 410741.67 31.537365 31.537365 31.537365
|
|
2050 160162.49 1803377.9 -4.8910276e-07 -4.8910344e-07 410741.67 31.537365 31.537365 31.537365
|
|
2060 160162.49 1803377.9 -4.8910112e-07 -4.8910212e-07 410741.67 31.537365 31.537365 31.537365
|
|
2070 160162.49 1803377.9 -4.8910247e-07 -4.8910356e-07 410741.67 31.537365 31.537365 31.537365
|
|
2080 160162.49 1803377.9 -4.89101e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365
|
|
2090 160162.49 1803377.9 -4.8910249e-07 -4.891037e-07 410741.67 31.537365 31.537365 31.537365
|
|
2100 160162.49 1803377.9 -4.8910084e-07 -4.8910161e-07 410741.67 31.537365 31.537365 31.537365
|
|
2110 160162.49 1803377.9 -4.8910238e-07 -4.8910322e-07 410741.67 31.537365 31.537365 31.537365
|
|
2120 160162.49 1803377.9 -4.8910078e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365
|
|
2130 160162.49 1803377.9 -4.8910225e-07 -4.8910277e-07 410741.67 31.537365 31.537365 31.537365
|
|
2140 160162.49 1803377.9 -4.8910056e-07 -4.891012e-07 410741.67 31.537365 31.537365 31.537365
|
|
2150 160162.49 1803377.9 -4.8910213e-07 -4.8910283e-07 410741.67 31.537365 31.537365 31.537365
|
|
2160 160162.49 1803377.9 -4.8910045e-07 -4.8910105e-07 410741.67 31.537365 31.537365 31.537365
|
|
2170 160162.49 1803377.9 -4.8910228e-07 -4.8910236e-07 410741.67 31.537365 31.537365 31.537365
|
|
2180 160162.49 1803377.9 -4.8910033e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365
|
|
2190 160162.49 1803377.9 -4.8910193e-07 -4.8910273e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
2200 160162.49 1803377.9 -4.8910067e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365
|
|
2210 160162.49 1803377.9 -4.8910082e-07 -4.8910183e-07 410741.67 31.537365 31.537365 31.537365
|
|
2220 160162.49 1803377.9 -4.8910178e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365
|
|
2230 160162.49 1803377.9 -4.890995e-07 -4.8909947e-07 410741.67 31.537365 31.537365 31.537365
|
|
2240 160162.49 1803377.9 -4.8909972e-07 -4.8910015e-07 410741.67 31.537365 31.537365 31.537365
|
|
2250 160162.49 1803377.9 -4.8910077e-07 -4.8910141e-07 410741.67 31.537365 31.537365 31.537365
|
|
2260 160162.49 1803377.9 -4.8910119e-07 -4.8910189e-07 410741.67 31.537365 31.537365 31.537365
|
|
2270 160162.49 1803377.9 -4.8910159e-07 -4.8910229e-07 410741.67 31.537365 31.537365 31.537365
|
|
2280 160162.49 1803377.9 -4.8910186e-07 -4.8910267e-07 410741.67 31.537365 31.537365 31.537365
|
|
2290 160162.49 1803377.9 -4.8910025e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365
|
|
2300 160162.49 1803377.9 -4.8910045e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365
|
|
2310 160162.49 1803377.9 -4.8910175e-07 -4.8910306e-07 410741.67 31.537365 31.537365 31.537365
|
|
2320 160162.49 1803377.9 -4.8910062e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365
|
|
2330 160162.49 1803377.9 -4.8910162e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365
|
|
2340 160162.49 1803377.9 -4.891007e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365
|
|
2350 160162.49 1803377.9 -4.8910169e-07 -4.8910269e-07 410741.67 31.537365 31.537365 31.537365
|
|
2360 160162.49 1803377.9 -4.8910031e-07 -4.8910156e-07 410741.67 31.537365 31.537365 31.537365
|
|
2370 160162.49 1803377.9 -4.8910172e-07 -4.8910282e-07 410741.67 31.537365 31.537365 31.537365
|
|
2380 160162.49 1803377.9 -4.8910065e-07 -4.8910159e-07 410741.67 31.537365 31.537365 31.537365
|
|
2390 160162.49 1803377.9 -4.891016e-07 -4.8910331e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
2400 160162.49 1803377.9 -4.8910081e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365
|
|
2410 160162.49 1803377.9 -4.8910149e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365
|
|
2420 160162.49 1803377.9 -4.8910171e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365
|
|
2430 160162.49 1803377.9 -4.8909949e-07 -4.8910035e-07 410741.67 31.537365 31.537365 31.537365
|
|
2440 160162.49 1803377.9 -4.8910033e-07 -4.8910099e-07 410741.67 31.537365 31.537365 31.537365
|
|
2450 160162.49 1803377.9 -4.891006e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365
|
|
2460 160162.49 1803377.9 -4.8910117e-07 -4.8910191e-07 410741.67 31.537365 31.537365 31.537365
|
|
2470 160162.49 1803377.9 -4.8910153e-07 -4.8910231e-07 410741.67 31.537365 31.537365 31.537365
|
|
2480 160162.49 1803377.9 -4.8910223e-07 -4.8910317e-07 410741.67 31.537365 31.537365 31.537365
|
|
2490 160162.49 1803377.9 -4.8909994e-07 -4.8910083e-07 410741.67 31.537365 31.537365 31.537365
|
|
2500 160162.49 1803377.9 -4.8910056e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365
|
|
2510 160162.49 1803377.9 -4.8910114e-07 -4.8910212e-07 410741.67 31.537365 31.537365 31.537365
|
|
2520 160162.49 1803377.9 -4.8910159e-07 -4.8910264e-07 410741.67 31.537365 31.537365 31.537365
|
|
2530 160162.49 1803377.9 -4.89102e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365
|
|
2540 160162.49 1803377.9 -4.8910012e-07 -4.8910058e-07 410741.67 31.537365 31.537365 31.537365
|
|
2550 160162.49 1803377.9 -4.8910014e-07 -4.8910104e-07 410741.67 31.537365 31.537365 31.537365
|
|
2560 160162.49 1803377.9 -4.8910087e-07 -4.8910118e-07 410741.67 31.537365 31.537365 31.537365
|
|
2570 160162.49 1803377.9 -4.8909951e-07 -4.8909979e-07 410741.67 31.537365 31.537365 31.537365
|
|
2580 160162.49 1803377.9 -4.8910101e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365
|
|
2590 160162.49 1803377.9 -4.8910231e-07 -4.8910311e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
2600 160162.49 1803377.9 -4.8910045e-07 -4.891011e-07 410741.67 31.537365 31.537365 31.537365
|
|
2610 160162.49 1803377.9 -4.8909927e-07 -4.8910014e-07 410741.67 31.537365 31.537365 31.537365
|
|
2620 160162.49 1803377.9 -4.8910087e-07 -4.8910142e-07 410741.67 31.537365 31.537365 31.537365
|
|
2630 160162.49 1803377.9 -4.8910236e-07 -4.8910302e-07 410741.67 31.537365 31.537365 31.537365
|
|
2640 160162.49 1803377.9 -4.8910086e-07 -4.8910143e-07 410741.67 31.537365 31.537365 31.537365
|
|
2650 160162.49 1803377.9 -4.8909943e-07 -4.8909999e-07 410741.67 31.537365 31.537365 31.537365
|
|
2660 160162.49 1803377.9 -4.8910109e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365
|
|
2670 160162.49 1803377.9 -4.8910245e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365
|
|
2680 160162.49 1803377.9 -4.8910079e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365
|
|
2690 160162.49 1803377.9 -4.8909909e-07 -4.8909976e-07 410741.67 31.537365 31.537365 31.537365
|
|
2700 160162.49 1803377.9 -4.8910075e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365
|
|
2710 160162.49 1803377.9 -4.8910231e-07 -4.8910315e-07 410741.67 31.537365 31.537365 31.537365
|
|
2720 160162.49 1803377.9 -4.8910065e-07 -4.8910118e-07 410741.67 31.537365 31.537365 31.537365
|
|
2730 160162.49 1803377.9 -4.890993e-07 -4.8910017e-07 410741.67 31.537365 31.537365 31.537365
|
|
2740 160162.49 1803377.9 -4.8910051e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365
|
|
2750 160162.49 1803377.9 -4.8910219e-07 -4.8910304e-07 410741.67 31.537365 31.537365 31.537365
|
|
2760 160162.49 1803377.9 -4.8910068e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365
|
|
2770 160162.49 1803377.9 -4.8909954e-07 -4.8910049e-07 410741.67 31.537365 31.537365 31.537365
|
|
2780 160162.49 1803377.9 -4.8910117e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365
|
|
2790 160162.49 1803377.9 -4.891023e-07 -4.8910319e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
2800 160162.49 1803377.9 -4.8910068e-07 -4.8910187e-07 410741.67 31.537365 31.537365 31.537365
|
|
2810 160162.49 1803377.9 -4.891017e-07 -4.891029e-07 410741.67 31.537365 31.537365 31.537365
|
|
2820 160162.49 1803377.9 -4.8910195e-07 -4.8910323e-07 410741.67 31.537365 31.537365 31.537365
|
|
2830 160162.49 1803377.9 -4.8909982e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365
|
|
2840 160162.49 1803377.9 -4.8910224e-07 -4.8910355e-07 410741.67 31.537365 31.537365 31.537365
|
|
2850 160162.49 1803377.9 -4.8910081e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365
|
|
2860 160162.49 1803377.9 -4.8910183e-07 -4.8910321e-07 410741.67 31.537365 31.537365 31.537365
|
|
2870 160162.49 1803377.9 -4.8910058e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365
|
|
2880 160162.49 1803377.9 -4.8910233e-07 -4.8910328e-07 410741.67 31.537365 31.537365 31.537365
|
|
2890 160162.49 1803377.9 -4.891007e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365
|
|
2900 160162.49 1803377.9 -4.8910183e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365
|
|
2910 160162.49 1803377.9 -4.8910014e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365
|
|
2920 160162.49 1803377.9 -4.8910169e-07 -4.8910278e-07 410741.67 31.537365 31.537365 31.537365
|
|
2930 160162.49 1803377.9 -4.8910007e-07 -4.8910125e-07 410741.67 31.537365 31.537365 31.537365
|
|
2940 160162.49 1803377.9 -4.8910148e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365
|
|
2950 160162.49 1803377.9 -4.8910016e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365
|
|
2960 160162.49 1803377.9 -4.8910147e-07 -4.8910314e-07 410741.67 31.537365 31.537365 31.537365
|
|
2970 160162.49 1803377.9 -4.8910006e-07 -4.8910153e-07 410741.67 31.537365 31.537365 31.537365
|
|
2980 160162.49 1803377.9 -4.8910123e-07 -4.8910287e-07 410741.67 31.537365 31.537365 31.537365
|
|
2990 160162.49 1803377.9 -4.8909973e-07 -4.8910132e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
3000 160162.49 1803377.9 -4.8910075e-07 -4.8910221e-07 410741.67 31.537365 31.537365 31.537365
|
|
3010 160162.49 1803377.9 -4.8910144e-07 -4.8910237e-07 410741.67 31.537365 31.537365 31.537365
|
|
3020 160162.49 1803377.9 -4.8910171e-07 -4.8910255e-07 410741.67 31.537365 31.537365 31.537365
|
|
3030 160162.49 1803377.9 -4.8909877e-07 -4.8910042e-07 410741.67 31.537365 31.537365 31.537365
|
|
3040 160162.49 1803377.9 -4.8909954e-07 -4.8910108e-07 410741.67 31.537365 31.537365 31.537365
|
|
3050 160162.49 1803377.9 -4.8910053e-07 -4.8910155e-07 410741.67 31.537365 31.537365 31.537365
|
|
3060 160162.49 1803377.9 -4.8910092e-07 -4.8910213e-07 410741.67 31.537365 31.537365 31.537365
|
|
3070 160162.49 1803377.9 -4.8910167e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365
|
|
3080 160162.49 1803377.9 -4.8909919e-07 -4.8910041e-07 410741.67 31.537365 31.537365 31.537365
|
|
3090 160162.49 1803377.9 -4.8909999e-07 -4.8910152e-07 410741.67 31.537365 31.537365 31.537365
|
|
3100 160162.49 1803377.9 -4.8910143e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365
|
|
3110 160162.49 1803377.9 -4.8910001e-07 -4.8910126e-07 410741.67 31.537365 31.537365 31.537365
|
|
3120 160162.49 1803377.9 -4.8910185e-07 -4.8910299e-07 410741.67 31.537365 31.537365 31.537365
|
|
3130 160162.49 1803377.9 -4.8909979e-07 -4.8910147e-07 410741.67 31.537365 31.537365 31.537365
|
|
3140 160162.49 1803377.9 -4.8910143e-07 -4.8910276e-07 410741.67 31.537365 31.537365 31.537365
|
|
3150 160162.49 1803377.9 -4.8910037e-07 -4.8910137e-07 410741.67 31.537365 31.537365 31.537365
|
|
3160 160162.49 1803377.9 -4.8910153e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365
|
|
3170 160162.49 1803377.9 -4.8909966e-07 -4.8910099e-07 410741.67 31.537365 31.537365 31.537365
|
|
3180 160162.49 1803377.9 -4.8910152e-07 -4.891028e-07 410741.67 31.537365 31.537365 31.537365
|
|
3190 160162.49 1803377.9 -4.8909987e-07 -4.8910153e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
3200 160162.49 1803377.9 -4.8910041e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365
|
|
3210 160162.49 1803377.9 -4.8910076e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365
|
|
3220 160162.49 1803377.9 -4.8910132e-07 -4.89103e-07 410741.67 31.537365 31.537365 31.537365
|
|
3230 160162.49 1803377.9 -4.8909954e-07 -4.8910119e-07 410741.67 31.537365 31.537365 31.537365
|
|
3240 160162.49 1803377.9 -4.8909979e-07 -4.8910156e-07 410741.67 31.537365 31.537365 31.537365
|
|
3250 160162.49 1803377.9 -4.8910039e-07 -4.8910223e-07 410741.67 31.537365 31.537365 31.537365
|
|
3260 160162.49 1803377.9 -4.8910064e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365
|
|
3270 160162.49 1803377.9 -4.8910155e-07 -4.8910333e-07 410741.67 31.537365 31.537365 31.537365
|
|
3280 160162.49 1803377.9 -4.8910184e-07 -4.8910355e-07 410741.67 31.537365 31.537365 31.537365
|
|
3290 160162.49 1803377.9 -4.8910006e-07 -4.8910145e-07 410741.67 31.537365 31.537365 31.537365
|
|
3300 160162.49 1803377.9 -4.8910003e-07 -4.891019e-07 410741.67 31.537365 31.537365 31.537365
|
|
3310 160162.49 1803377.9 -4.8910065e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365
|
|
3320 160162.49 1803377.9 -4.8910106e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365
|
|
3330 160162.49 1803377.9 -4.8910174e-07 -4.8910364e-07 410741.67 31.537365 31.537365 31.537365
|
|
3340 160162.49 1803377.9 -4.8909972e-07 -4.8910113e-07 410741.67 31.537365 31.537365 31.537365
|
|
3350 160162.49 1803377.9 -4.8910047e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365
|
|
3360 160162.49 1803377.9 -4.891017e-07 -4.8910326e-07 410741.67 31.537365 31.537365 31.537365
|
|
3370 160162.49 1803377.9 -4.8910039e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365
|
|
3380 160162.49 1803377.9 -4.8910152e-07 -4.8910252e-07 410741.67 31.537365 31.537365 31.537365
|
|
3390 160162.49 1803377.9 -4.8910045e-07 -4.8910129e-07 410741.67 31.537365 31.537365 31.537365
|
|
ATC: computing bond matrix ...........done
|
|
3400 160162.49 1803377.9 -4.89102e-07 -4.8910296e-07 410741.67 31.537365 31.537365 31.537365
|
|
3410 160162.49 1803377.9 -4.8910045e-07 -4.8910141e-07 410741.67 31.537365 31.537365 31.537365
|
|
3420 160162.49 1803377.9 -4.8910145e-07 -4.8910301e-07 410741.67 31.537365 31.537365 31.537365
|
|
3430 160162.49 1803377.9 -4.8910057e-07 -4.8910173e-07 410741.67 31.537365 31.537365 31.537365
|
|
3440 160162.49 1803377.9 -4.8910176e-07 -4.8910303e-07 410741.67 31.537365 31.537365 31.537365
|
|
3450 160162.49 1803377.9 -4.8910044e-07 -4.8910165e-07 410741.67 31.537365 31.537365 31.537365
|
|
3460 160162.49 1803377.9 -4.8910172e-07 -4.8910311e-07 410741.67 31.537365 31.537365 31.537365
|
|
3470 160162.49 1803377.9 -4.8910048e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365
|
|
3480 160162.49 1803377.9 -4.8910193e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365
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3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365
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3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365
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Loop time of 80.8516 on 4 procs for 3500 steps with 864 atoms
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Pair time (%) = 5.18115 (6.40822)
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Neigh time (%) = 0.100233 (0.123972)
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Comm time (%) = 1.20288 (1.48777)
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Outpt time (%) = 0.865927 (1.07101)
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Other time (%) = 73.5014 (90.909)
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|
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Nlocal: 216 ave 216 max 216 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3108 ave 3108 max 3108 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 39744 ave 39850 max 39638 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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FullNghs: 79488 ave 79488 max 79488 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 317952
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Ave neighs/atom = 368
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Neighbor list builds = 17
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Dangerous builds = 0
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variable c equal 48.88821291*48.88821291/(3.*0.0019872067)
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variable T equal $m*$v*$v*$c
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variable T equal 39.950000000000002842*$v*$v*$c
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variable T equal 39.950000000000002842*0.10000000000000000555*$v*$c
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variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*$c
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variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*400907.35763815121027
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print "kinetic temperature: $T"
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kinetic temperature: 160162.48937644143007
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