75 lines
2.0 KiB
Plaintext
75 lines
2.0 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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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 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style atomic
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newton off
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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 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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region box block 0 10 0 10 0 10
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create_box 2 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 3 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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set group all type/fraction 2 0.5 14992
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1988 settings made for type/fraction
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mass 1 1.0
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mass 2 1.1
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velocity all create 1.44 87287 loop geom
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pair_style cg/cmm 2.5
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pair_coeff 1 1 lj9_6 1.0 1.1
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pair_coeff 1 2 lj12_6 1.1 1.0
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pair_coeff 2 2 lj12_4 1.2 0.9
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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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timestep 0.003
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thermo 100
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run 400
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Memory usage per processor = 2.87903 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -7.8292046 0 -5.6697446 -3.1563457
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100 0.84147056 -6.9495719 0 -5.6876816 1.2918409
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200 0.84889479 -6.9637173 0 -5.6906934 1.2950563
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300 0.83792246 -6.9455294 0 -5.68896 1.4342297
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400 0.85824035 -6.9752099 0 -5.6881712 1.3658143
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Loop time of 0.889277 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.702908 (79.0426)
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Neigh time (%) = 0.112039 (12.5989)
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Comm time (%) = 0.0573693 (6.45123)
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Outpt time (%) = 0.00107741 (0.121156)
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Other time (%) = 0.0158839 (1.78616)
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Nlocal: 1333.33 ave 1364 max 1294 min
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Histogram: 1 0 0 0 0 0 1 0 0 1
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Nghost: 3440 ave 3479 max 3371 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Neighs: 64747.3 ave 66385 max 62423 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 194242
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Ave neighs/atom = 48.5605
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Neighbor list builds = 20
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Dangerous builds = 0
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