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
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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 1 by 1 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 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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thermo 100
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run 1000
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Memory usage per processor = 46.8382 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733685 0 -4.6133769 -5.0196738
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100 0.75865618 -5.760326 0 -4.6223462 0.19586078
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200 0.75643081 -5.7572862 0 -4.6226445 0.22641252
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300 0.74927357 -5.7463992 0 -4.6224932 0.2973801
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400 0.7404924 -5.7329247 0 -4.6221905 0.37767073
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500 0.73092032 -5.7182616 0 -4.6218854 0.46900679
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600 0.72315678 -5.706314 0 -4.621583 0.5348031
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700 0.71597165 -5.6952207 0 -4.6212675 0.59549602
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800 0.71194748 -5.6889042 0 -4.6209871 0.63784817
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900 0.70596464 -5.6796285 0 -4.6206857 0.68573109
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1000 0.70323336 -5.67534 0 -4.6204941 0.7069076
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Loop time of 20.1772 on 1 procs for 1000 steps with 256000 atoms
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Pair time (%) = 12.8361 (63.6167)
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Neigh time (%) = 7.34329e-05 (0.00036394)
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Comm time (%) = 1.08434 (5.3741)
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Outpt time (%) = 0.0102942 (0.051019)
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Other time (%) = 6.24641 (30.9578)
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Nlocal: 256000 ave 256000 max 256000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 69905 ave 69905 max 69905 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 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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