forked from lijiext/lammps
78 lines
2.3 KiB
Groff
78 lines
2.3 KiB
Groff
LAMMPS (18 Feb 2013)
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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 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 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 = 58.5717 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 0.7599844 -6.1430228 0 -5.0030506 -0.43702259
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200 0.75772866 -6.1397323 0 -5.0031437 -0.40563906
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300 0.75029981 -6.1286575 0 -5.0032122 -0.33104595
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400 0.73999172 -6.1132482 0 -5.003265 -0.24002804
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500 0.73224839 -6.101694 0 -5.0033257 -0.16523398
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600 0.72448053 -6.0900827 0 -5.0033661 -0.099467461
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700 0.71878931 -6.0815935 0 -5.0034138 -0.044377743
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800 0.71440115 -6.0750377 0 -5.0034401 -0.008074032
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900 0.70942787 -6.0675896 0 -5.0034519 0.032869143
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1000 0.70453362 -6.0602662 0 -5.0034699 0.069294492
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Loop time of 43.6376 on 1 procs for 1000 steps with 256000 atoms
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Pair time (%) = 35.9388 (82.3573)
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Neigh time (%) = 7.1764e-05 (0.000164454)
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Comm time (%) = 1.41024 (3.23171)
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Outpt time (%) = 0.0104296 (0.0239005)
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Other time (%) = 6.27813 (14.387)
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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: 141796 ave 141796 max 141796 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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