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
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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 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 = 14.5208 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 0.75865619 -5.7603258 0 -4.622346 0.19586113
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200 0.75643076 -5.7572857 0 -4.6226439 0.22641355
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300 0.74927365 -5.7463989 0 -4.6224928 0.29738053
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400 0.74049513 -5.7329265 0 -4.6221881 0.37765479
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500 0.73092165 -5.7182628 0 -4.6218846 0.46899675
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600 0.72307341 -5.7061845 0 -4.6215786 0.53536825
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700 0.71593631 -5.6951696 0 -4.6212694 0.59644919
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800 0.71106107 -5.6875486 0 -4.6209611 0.6450072
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900 0.70789378 -5.6825117 0 -4.6206752 0.67079907
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1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301
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Loop time of 7.94848 on 4 procs for 1000 steps with 256000 atoms
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Pair time (%) = 4.79772 (60.3603)
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Neigh time (%) = 5.11408e-05 (0.000643403)
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Comm time (%) = 1.32216 (16.6341)
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Outpt time (%) = 0.0349077 (0.439174)
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Other time (%) = 1.79364 (22.5658)
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Nlocal: 64000 ave 64090 max 63900 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Nghost: 30521 ave 30604 max 30461 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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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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