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 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 = 20.382 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 -0.43702261
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200 0.75772866 -6.1397323 0 -5.0031437 -0.40563886
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300 0.75029993 -6.1286577 0 -5.0032122 -0.33104749
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400 0.73999255 -6.1132496 0 -5.0032651 -0.24002869
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500 0.73223505 -6.1016739 0 -5.0033256 -0.16512851
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600 0.72450374 -6.090118 0 -5.0033666 -0.099412819
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700 0.71914115 -6.082123 0 -5.0034155 -0.04585998
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800 0.71391558 -6.0743087 0 -5.0034395 -0.0061018629
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900 0.70919683 -6.0672408 0 -5.0034497 0.033186808
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1000 0.7053422 -6.0614666 0 -5.0034575 0.062941897
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Loop time of 21.0469 on 4 procs for 1000 steps with 256000 atoms
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Pair time (%) = 17.4649 (82.9807)
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Neigh time (%) = 5.51939e-05 (0.000262242)
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Comm time (%) = 1.69517 (8.05425)
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Outpt time (%) = 0.0226806 (0.107762)
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Other time (%) = 1.86413 (8.85702)
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Nlocal: 64000 ave 64103 max 63848 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Nghost: 64417.2 ave 64486 max 64349 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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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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