mirror of https://github.com/lammps/lammps.git
81 lines
2.4 KiB
Groff
81 lines
2.4 KiB
Groff
LAMMPS (1 Feb 2014)
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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 1 by 1 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 = 58.5717 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -7.1616931 0 -5.0017016 -5.6743465
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100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263
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200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811
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300 0.75030002 -6.1286578 0 -5.0032122 -0.33104717
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400 0.73999054 -6.1132463 0 -5.0032649 -0.24001424
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500 0.73224838 -6.1016938 0 -5.0033255 -0.16524979
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600 0.72455889 -6.0902001 0 -5.003366 -0.099949772
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700 0.71911385 -6.0820798 0 -5.0034133 -0.046759186
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800 0.71253787 -6.0722342 0 -5.0034316 0.0019671065
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900 0.70835425 -6.0659819 0 -5.0034546 0.037482543
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1000 0.70648171 -6.0631852 0 -5.0034668 0.057159495
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Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms
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Pair time (%) = 45.4859 (85.5682)
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Neigh time (%) = 7.9155e-05 (0.000148907)
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Comm time (%) = 1.40304 (2.63941)
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Outpt time (%) = 0.00999498 (0.0188026)
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Other time (%) = 6.25847 (11.7734)
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Nlocal: 256000 ave 256000 max 256000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 141542 ave 141542 max 141542 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 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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Please see the log.cite file for references relevant to this simulation
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