forked from lijiext/lammps
65 lines
1.6 KiB
Groff
65 lines
1.6 KiB
Groff
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LAMMPS (10 Jan 2012)
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# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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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*1
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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 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 128000 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 100
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Memory usage per processor = 13.1495 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6133849 -5.0196788
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100 0.75841891 -5.759957 0 -4.6223375 0.20008866
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Loop time of 2.43423 on 4 procs for 100 steps with 128000 atoms
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Pair time (%) = 2.04092 (83.8422)
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Neigh time (%) = 0.238374 (9.79258)
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Comm time (%) = 0.0766696 (3.14964)
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Outpt time (%) = 0.000154495 (0.00634677)
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Other time (%) = 0.0781193 (3.20919)
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Nlocal: 32000 ave 32060 max 31939 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 19630.8 ave 19681 max 19562 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Total # of neighbors = 4807797
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Ave neighs/atom = 37.5609
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Neighbor list builds = 5
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Dangerous builds = 0
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