70 lines
1.7 KiB
Groff
70 lines
1.7 KiB
Groff
LAMMPS (4 Jul 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*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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variable zz equal 20*$z
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variable zz equal 20*1
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units metal
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atom_style atomic
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lattice fcc 4.4300
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Lattice spacing in x,y,z = 4.43 4.43 4.43
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
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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 32000 atoms
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pair_style lj/cut 8.1500
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pair_coeff 1 1 0.0031 2.7400
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pair_modify shift yes
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#pair_style kim KIMvirial ex_model_Ne_P_fastLJ
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#pair_coeff * * Ne
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mass 1 20.18
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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Memory usage per processor = 5.06532 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 200 -741.55469 0 85.684388 -34.939092
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100 108.37517 -362.56658 0 85.694308 3963.7892
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Loop time of 5.41714 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 3.56125 (65.7403)
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Neigh time (%) = 0.338938 (6.25676)
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Comm time (%) = 1.25705 (23.205)
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Outpt time (%) = 0.000448763 (0.00828413)
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Other time (%) = 0.259463 (4.78966)
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Nlocal: 8000 ave 8010 max 7989 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 9240.25 ave 9249 max 9228 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 472273 ave 473390 max 471652 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 1889091
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Ave neighs/atom = 59.0341
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Neighbor list builds = 5
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Dangerous builds = 0
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