forked from lijiext/lammps
78 lines
2.3 KiB
Groff
78 lines
2.3 KiB
Groff
LAMMPS (10 Jan 2012)
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# 3d Lennard-Jones melt
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newton off
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package gpu force/neigh 0 1 1 threads_per_atom 8
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variable x index 2
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variable y index 2
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variable z index 2
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variable xx equal 20*$x
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variable xx equal 20*2
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variable yy equal 20*$y
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variable yy equal 20*2
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variable zz equal 20*$z
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variable zz equal 20*2
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units lj
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atom_style atomic
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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 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 40 0 ${yy} 0 ${zz}
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region box block 0 40 0 40 0 ${zz}
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region box block 0 40 0 40 0 40
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create_box 1 box
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Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 256000 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/gpu 5.0
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pair_coeff 1 1 1.0 1.0 5.0
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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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thermo 100
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run 1000
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Memory usage per processor = 20.3741 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -7.1616924 0 -5.0017009 -5.6743468
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100 0.75998442 -6.1430228 0 -5.0030506 -0.4370226
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200 0.75772866 -6.1397323 0 -5.0031437 -0.40563885
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300 0.75029998 -6.1286577 0 -5.0032121 -0.33104745
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400 0.73999268 -6.1132497 0 -5.003265 -0.24002923
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500 0.73223459 -6.1016733 0 -5.0033257 -0.16512674
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600 0.72450196 -6.0901153 0 -5.0033666 -0.099408327
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700 0.71915302 -6.0821406 0 -5.0034153 -0.045922554
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800 0.71398822 -6.0744174 0 -5.0034392 -0.0064880998
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900 0.70918338 -6.0672194 0 -5.0034485 0.032885247
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1000 0.70513415 -6.0611556 0 -5.0034585 0.063293271
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Loop time of 20.8409 on 4 procs for 1000 steps with 256000 atoms
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Pair time (%) = 14.4203 (69.1925)
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Neigh time (%) = 5.91874e-05 (0.000283997)
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Comm time (%) = 4.66054 (22.3625)
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Outpt time (%) = 0.0455028 (0.218335)
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Other time (%) = 1.71444 (8.22633)
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Nlocal: 64000 ave 64103 max 63848 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 64409.2 ave 64479 max 64338 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 50
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Dangerous builds = 0
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