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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8609 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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LAMMPS (14 Aug 2012)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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atom_modify map array
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 256 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run 10
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Memory usage per processor = 1.82446 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6218056 -5.0244179
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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Loop time of 0.00204515 on 1 procs for 10 steps with 256 atoms
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Pair time (%) = 0.00186634 (91.2567)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000108242 (5.29261)
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Outpt time (%) = 7.86781e-06 (0.384705)
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Other time (%) = 6.27041e-05 (3.06598)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9984 ave 9984 max 9984 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9984
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Ave neighs/atom = 39
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Neighbor list builds = 0
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Dangerous builds = 0
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run 10
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Memory usage per processor = 1.82446 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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20 0.6239063 -5.557644 0 -4.6254403 0.97451173
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Loop time of 0.00205898 on 1 procs for 10 steps with 256 atoms
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Pair time (%) = 0.00188446 (91.5239)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000113249 (5.50023)
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Outpt time (%) = 7.86781e-06 (0.382121)
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Other time (%) = 5.34058e-05 (2.59379)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9952 ave 9952 max 9952 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9952
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Ave neighs/atom = 38.875
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Neighbor list builds = 0
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Dangerous builds = 0
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print 'Hello'
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Hello
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run 100
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Memory usage per processor = 1.82446 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0.6239063 -5.557644 0 -4.6254403 0.97451173
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120 0.76618392 -5.7755399 0 -4.6307534 0.043194007
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Loop time of 0.0224361 on 1 procs for 100 steps with 256 atoms
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Pair time (%) = 0.01788 (79.6927)
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Neigh time (%) = 0.00273871 (12.2067)
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Comm time (%) = 0.00126839 (5.65332)
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Outpt time (%) = 1.00136e-05 (0.0446315)
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Other time (%) = 0.000539064 (2.40266)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1403 ave 1403 max 1403 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9634 ave 9634 max 9634 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9634
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Ave neighs/atom = 37.6328
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Neighbor list builds = 5
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Dangerous builds = 0
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run 1
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Memory usage per processor = 1.82446 Mbytes
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Step Temp E_pair E_mol TotEng Press
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120 0.76618392 -5.7490597 0 -4.6042731 0.15552489
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121 0.7701256 -5.7552684 0 -4.6045924 0.12926088
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Loop time of 0.000268936 on 1 procs for 1 steps with 256 atoms
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Pair time (%) = 0.000243902 (90.6915)
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Neigh time (%) = 0 (0)
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Comm time (%) = 1.09673e-05 (4.07801)
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Outpt time (%) = 7.15256e-06 (2.65957)
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Other time (%) = 6.91414e-06 (2.57092)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1403 ave 1403 max 1403 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9635 ave 9635 max 9635 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9635
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Ave neighs/atom = 37.6367
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Neighbor list builds = 0
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Dangerous builds = 0
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