forked from lijiext/lammps
58 lines
1.4 KiB
Groff
58 lines
1.4 KiB
Groff
LAMMPS (1 Oct 2006)
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# 3d Lennard-Jones melt
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variable x index 20
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variable y index 20
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variable z index 20
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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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region box block 0 $x 0 $y 0 $z
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region box block 0 40 0 $y 0 $z
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region box block 0 40 0 40 0 $z
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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 box = (0 0 0) to (67.1838 67.1838 67.1838)
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2 by 2 by 2 processor grid
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create_atoms 1
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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 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 = 13.1944 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6133765 -5.019674
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100 0.7616931 -5.7642895 0 -4.6217544 0.20907141
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Loop time of 9.80536 on 8 procs for 100 steps with 256000 atoms
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Pair time (%) = 7.10165 (72.4262)
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Neigh time (%) = 0.641534 (6.54269)
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Comm time (%) = 1.25001 (12.7483)
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Outpt time (%) = 0.00192311 (0.0196129)
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Other time (%) = 0.810236 (8.2632)
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Nlocal: 32000 ave 32077 max 31945 min
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Histogram: 2 2 0 1 0 0 0 1 1 1
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Nghost: 19666.1 ave 19728 max 19582 min
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Histogram: 1 0 1 1 0 1 0 2 0 2
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Neighs: 1.20362e+06 ave 1.20977e+06 max 1.19745e+06 min
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Histogram: 1 2 0 0 1 0 2 0 0 2
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Total # of neighbors = 9628940
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Ave neighs/atom = 37.613
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Neighbor list builds = 5
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Dangerous builds = 0
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