LAMMPS (30 Aug 2013) log log.flying_cube units real atom_style atomic variable lattice_constant equal 5.256227487 variable c equal 6 variable L equal (${lattice_constant}*$c) variable L equal (5.2562274870000003091*$c) variable L equal (5.2562274870000003091*6) variable V equal $L*$L*$L variable V equal 31.537364922000001854*$L*$L variable V equal 31.537364922000001854*31.537364922000001854*$L variable V equal 31.537364922000001854*31.537364922000001854*31.537364922000001854 print "Volume : $V" Volume : 31367.233018713999627 variable s equal 10 variable dt equal 0.1 variable v equal 0.1 variable m equal 39.95 # create system lattice fcc ${lattice_constant} origin 0.01 0.01 0.01 lattice fcc 5.2562274870000003091 origin 0.01 0.01 0.01 Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 region box block 0 $c 0 $c 0 $c region box block 0 6 0 $c 0 $c region box block 0 6 0 6 0 $c region box block 0 6 0 6 0 6 boundary p p p # boundary p s s create_box 1 box Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374) 1 by 2 by 2 MPI processor grid create_atoms 1 region box Created 864 atoms mass 1 $m mass 1 39.950000000000002842 group all region box 864 atoms in group all pair_style lj/cut 13.5 pair_coeff 1 1 0.238 3.405 # define region neighbor 1.0 bin neigh_modify delay 0 every 200 check no # neigh_modify delay 0 every $n reset_timestep 0 thermo $s thermo 10 compute_modify thermo_temp extra 0 thermo_style custom step temp pxx pyy pzz etotal lx ly lz timestep ${dt} timestep 0.10000000000000000555 min_modify line quadratic minimize 0. 0. 1000 1000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.90511 Mbytes Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 0 0 -4.8909602e-07 -4.8909602e-07 -4.8909727e-07 -1743.9897 31.537365 31.537365 31.537365 10 0 -4.8910206e-07 -4.8910173e-07 -4.891027e-07 -1743.9897 31.537365 31.537365 31.537365 20 0 -4.8910163e-07 -4.8910171e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365 30 0 -4.8910045e-07 -4.8910034e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365 40 0 -4.8910136e-07 -4.891012e-07 -4.8910284e-07 -1743.9897 31.537365 31.537365 31.537365 50 0 -4.8910093e-07 -4.8910075e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 60 0 -4.8910118e-07 -4.8910068e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 70 0 -4.8910152e-07 -4.891015e-07 -4.8910292e-07 -1743.9897 31.537365 31.537365 31.537365 80 0 -4.8910039e-07 -4.891003e-07 -4.8910152e-07 -1743.9897 31.537365 31.537365 31.537365 90 0 -4.8910067e-07 -4.8910044e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 100 0 -4.8910167e-07 -4.8910159e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365 110 0 -4.8910086e-07 -4.8910059e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365 120 0 -4.8910062e-07 -4.8910061e-07 -4.8910155e-07 -1743.9897 31.537365 31.537365 31.537365 130 0 -4.8910107e-07 -4.8910086e-07 -4.8910219e-07 -1743.9897 31.537365 31.537365 31.537365 140 0 -4.8910086e-07 -4.8910076e-07 -4.8910157e-07 -1743.9897 31.537365 31.537365 31.537365 150 0 -4.8910119e-07 -4.8910116e-07 -4.8910235e-07 -1743.9897 31.537365 31.537365 31.537365 160 0 -4.8910081e-07 -4.8910037e-07 -4.8910204e-07 -1743.9897 31.537365 31.537365 31.537365 170 0 -4.8910074e-07 -4.8910056e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 180 0 -4.8910116e-07 -4.8910096e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 190 0 -4.8910145e-07 -4.8910125e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365 200 0 -4.891014e-07 -4.8910125e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365 210 0 -4.8910087e-07 -4.8910055e-07 -4.8910194e-07 -1743.9897 31.537365 31.537365 31.537365 220 0 -4.8910114e-07 -4.8910114e-07 -4.8910217e-07 -1743.9897 31.537365 31.537365 31.537365 230 0 -4.8910091e-07 -4.8910061e-07 -4.8910186e-07 -1743.9897 31.537365 31.537365 31.537365 240 0 -4.8909998e-07 -4.8909969e-07 -4.8910083e-07 -1743.9897 31.537365 31.537365 31.537365 250 0 -4.8910075e-07 -4.8910067e-07 -4.8910187e-07 -1743.9897 31.537365 31.537365 31.537365 260 0 -4.8910094e-07 -4.8910053e-07 -4.8910199e-07 -1743.9897 31.537365 31.537365 31.537365 270 0 -4.8910052e-07 -4.8910007e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365 280 0 -4.8910008e-07 -4.8910018e-07 -4.8910121e-07 -1743.9897 31.537365 31.537365 31.537365 290 0 -4.8910141e-07 -4.8910101e-07 -4.8910247e-07 -1743.9897 31.537365 31.537365 31.537365 300 0 -4.8910129e-07 -4.8910131e-07 -4.8910231e-07 -1743.9897 31.537365 31.537365 31.537365 310 0 -4.8910076e-07 -4.8910049e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365 320 0 -4.8910069e-07 -4.8910069e-07 -4.8910182e-07 -1743.9897 31.537365 31.537365 31.537365 330 0 -4.8910161e-07 -4.891015e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365 340 0 -4.8910108e-07 -4.8910082e-07 -4.8910234e-07 -1743.9897 31.537365 31.537365 31.537365 350 0 -4.8910041e-07 -4.891003e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 360 0 -4.8910112e-07 -4.8910093e-07 -4.8910167e-07 -1743.9897 31.537365 31.537365 31.537365 370 0 -4.8910094e-07 -4.8910056e-07 -4.8910189e-07 -1743.9897 31.537365 31.537365 31.537365 380 0 -4.8910084e-07 -4.8910062e-07 -4.8910171e-07 -1743.9897 31.537365 31.537365 31.537365 390 0 -4.8910136e-07 -4.8910096e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365 400 0 -4.8910095e-07 -4.8910088e-07 -4.8910169e-07 -1743.9897 31.537365 31.537365 31.537365 410 0 -4.8910022e-07 -4.8910021e-07 -4.891012e-07 -1743.9897 31.537365 31.537365 31.537365 420 0 -4.8910064e-07 -4.8910021e-07 -4.8910148e-07 -1743.9897 31.537365 31.537365 31.537365 430 0 -4.8910133e-07 -4.8910124e-07 -4.8910259e-07 -1743.9897 31.537365 31.537365 31.537365 440 0 -4.8910157e-07 -4.8910149e-07 -4.8910257e-07 -1743.9897 31.537365 31.537365 31.537365 450 0 -4.8910088e-07 -4.8910081e-07 -4.8910183e-07 -1743.9897 31.537365 31.537365 31.537365 460 0 -4.8910078e-07 -4.8910056e-07 -4.8910168e-07 -1743.9897 31.537365 31.537365 31.537365 470 0 -4.8910048e-07 -4.8910015e-07 -4.8910164e-07 -1743.9897 31.537365 31.537365 31.537365 480 0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07 -1743.9897 31.537365 31.537365 31.537365 490 0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07 -1743.9897 31.537365 31.537365 31.537365 500 0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07 -1743.9897 31.537365 31.537365 31.537365 Loop time of 2.60095 on 4 procs for 500 steps with 864 atoms Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -1743.9896675 -1743.9896675 -1743.9896675 Force two-norm initial, final = 4.69398e-13 3.47977e-13 Force max component initial, final = 2.08236e-14 1.74791e-14 Final line search alpha, max atom move = 1 1.74791e-14 Iterations, force evaluations = 500 1000 Pair time (%) = 2.2023 (84.6729) Neigh time (%) = 0 (0) Comm time (%) = 0.349195 (13.4257) Outpt time (%) = 0.00349456 (0.134357) Other time (%) = 0.045961 (1.76709) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 39744 ave 39744 max 39744 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158976 Ave neighs/atom = 184 Neighbor list builds = 0 Dangerous builds = 0 reset_timestep 0 variable xLO equal xlo variable xHI equal xhi variable yLO equal ylo variable yHI equal yhi variable zLO equal zlo variable zHI equal zhi # region BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box region BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box region BOX block 0 ${xHI} -0.5 31.7 -0.5 31.7 units box region BOX block 0 31.537364922000001854 -0.5 31.7 -0.5 31.7 units box fix ATC all atc field ATC: constructing shape function field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify ATC mesh create 1 1 1 box p p p ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements fix_modify ATC fields add stress velocity displacement fix_modify ATC fields add temperature kinetic_temperature fix_modify ATC fields add internal_energy energy fix_modify ATC output flying_cubeFE $s text binary tensor_components fix_modify ATC output flying_cubeFE 10 text binary tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: # fix_modify ATC atomic_output flying_cubeMD $m text binary tensor_components dump dumpfc all atom $s flying_cube.dmp dump dumpfc all atom 10 flying_cube.dmp velocity all set $v 0.0 0.0 units box velocity all set 0.10000000000000000555 0.0 0.0 units box fix NVE all nve run 3500 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 23.3621 Mbytes Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 0 160162.49 1803377.9 -4.8910028e-07 -4.8910148e-07 410741.67 31.537365 31.537365 31.537365 10 160162.49 1803377.9 -4.891001e-07 -4.8910151e-07 410741.67 31.537365 31.537365 31.537365 20 160162.49 1803377.9 -4.8910035e-07 -4.8910193e-07 410741.67 31.537365 31.537365 31.537365 30 160162.49 1803377.9 -4.8909978e-07 -4.8910135e-07 410741.67 31.537365 31.537365 31.537365 40 160162.49 1803377.9 -4.8910011e-07 -4.8910149e-07 410741.67 31.537365 31.537365 31.537365 50 160162.49 1803377.9 -4.8910063e-07 -4.8910222e-07 410741.67 31.537365 31.537365 31.537365 60 160162.49 1803377.9 -4.8910116e-07 -4.8910273e-07 410741.67 31.537365 31.537365 31.537365 70 160162.49 1803377.9 -4.8909952e-07 -4.8910063e-07 410741.67 31.537365 31.537365 31.537365 80 160162.49 1803377.9 -4.8909944e-07 -4.8910079e-07 410741.67 31.537365 31.537365 31.537365 90 160162.49 1803377.9 -4.8909983e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365 100 160162.49 1803377.9 -4.8910034e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365 110 160162.49 1803377.9 -4.89101e-07 -4.8910251e-07 410741.67 31.537365 31.537365 31.537365 120 160162.49 1803377.9 -4.8910056e-07 -4.8910197e-07 410741.67 31.537365 31.537365 31.537365 130 160162.49 1803377.9 -4.8909949e-07 -4.8910097e-07 410741.67 31.537365 31.537365 31.537365 140 160162.49 1803377.9 -4.8909962e-07 -4.891013e-07 410741.67 31.537365 31.537365 31.537365 150 160162.49 1803377.9 -4.8910071e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365 160 160162.49 1803377.9 -4.8910088e-07 -4.8910202e-07 410741.67 31.537365 31.537365 31.537365 170 160162.49 1803377.9 -4.8910129e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365 180 160162.49 1803377.9 -4.890993e-07 -4.8910071e-07 410741.67 31.537365 31.537365 31.537365 190 160162.49 1803377.9 -4.8909971e-07 -4.8910093e-07 410741.67 31.537365 31.537365 31.537365 ATC: computing bond matrix ...........done 200 160162.49 1803377.9 -4.891008e-07 -4.8910283e-07 410741.67 31.537365 31.537365 31.537365 210 160162.49 1803377.9 -4.890997e-07 -4.8910144e-07 410741.67 31.537365 31.537365 31.537365 220 160162.49 1803377.9 -4.8910119e-07 -4.8910291e-07 410741.67 31.537365 31.537365 31.537365 230 160162.49 1803377.9 -4.8909943e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365 240 160162.49 1803377.9 -4.8910063e-07 -4.8910215e-07 410741.67 31.537365 31.537365 31.537365 250 160162.49 1803377.9 -4.8909965e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365 260 160162.49 1803377.9 -4.891006e-07 -4.891015e-07 410741.67 31.537365 31.537365 31.537365 270 160162.49 1803377.9 -4.8909947e-07 -4.8910024e-07 410741.67 31.537365 31.537365 31.537365 280 160162.49 1803377.9 -4.8910084e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365 290 160162.49 1803377.9 -4.8909975e-07 -4.8910054e-07 410741.67 31.537365 31.537365 31.537365 300 160162.49 1803377.9 -4.8910072e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365 310 160162.49 1803377.9 -4.8909944e-07 -4.8910007e-07 410741.67 31.537365 31.537365 31.537365 320 160162.49 1803377.9 -4.8910063e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365 330 160162.49 1803377.9 -4.8909953e-07 -4.8910017e-07 410741.67 31.537365 31.537365 31.537365 340 160162.49 1803377.9 -4.891006e-07 -4.8910125e-07 410741.67 31.537365 31.537365 31.537365 350 160162.49 1803377.9 -4.8909961e-07 -4.8910025e-07 410741.67 31.537365 31.537365 31.537365 360 160162.49 1803377.9 -4.8910103e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365 370 160162.49 1803377.9 -4.8909975e-07 -4.8910072e-07 410741.67 31.537365 31.537365 31.537365 380 160162.49 1803377.9 -4.8910078e-07 -4.8910186e-07 410741.67 31.537365 31.537365 31.537365 390 160162.49 1803377.9 -4.8909978e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365 ATC: computing bond matrix ...........done 400 160162.49 1803377.9 -4.8910055e-07 -4.891012e-07 410741.67 31.537365 31.537365 31.537365 410 160162.49 1803377.9 -4.8910124e-07 -4.8910227e-07 410741.67 31.537365 31.537365 31.537365 420 160162.49 1803377.9 -4.8910154e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 430 160162.49 1803377.9 -4.8909931e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365 440 160162.49 1803377.9 -4.8909944e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365 450 160162.49 1803377.9 -4.8910046e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365 460 160162.49 1803377.9 -4.8910099e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365 470 160162.49 1803377.9 -4.890996e-07 -4.8910061e-07 410741.67 31.537365 31.537365 31.537365 480 160162.49 1803377.9 -4.8910115e-07 -4.8910244e-07 410741.67 31.537365 31.537365 31.537365 490 160162.49 1803377.9 -4.890994e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365 500 160162.49 1803377.9 -4.8910113e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 510 160162.49 1803377.9 -4.8909993e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365 520 160162.49 1803377.9 -4.8910114e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365 530 160162.49 1803377.9 -4.8909951e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365 540 160162.49 1803377.9 -4.8910118e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365 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 3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365 3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365 Loop time of 80.8516 on 4 procs for 3500 steps with 864 atoms Pair time (%) = 5.18115 (6.40822) Neigh time (%) = 0.100233 (0.123972) Comm time (%) = 1.20288 (1.48777) Outpt time (%) = 0.865927 (1.07101) Other time (%) = 73.5014 (90.909) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 39744 ave 39850 max 39638 min Histogram: 1 0 0 0 1 1 0 0 0 1 FullNghs: 79488 ave 79488 max 79488 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317952 Ave neighs/atom = 368 Neighbor list builds = 17 Dangerous builds = 0 variable c equal 48.88821291*48.88821291/(3.*0.0019872067) variable T equal $m*$v*$v*$c variable T equal 39.950000000000002842*$v*$v*$c variable T equal 39.950000000000002842*0.10000000000000000555*$v*$c variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*$c variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*400907.35763815121027 print "kinetic temperature: $T" kinetic temperature: 160162.48937644143007