78 lines
2.1 KiB
Plaintext
78 lines
2.1 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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mass 1 1.0
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mass 2 1.0
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set type 1 type/fraction 2 0.5 190343
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2038 settings made for type/fraction
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velocity all create 1.44 87287 loop geom
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pair_style table spline 1000
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pair_coeff 1 1 lj126_table.txt LJ_126_1.0
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pair_coeff 1 2 lj126_table.txt LJ_126_1.0
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pair_coeff 2 2 lj126_table.txt LJ_126_2.0
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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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timestep 0.003
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thermo 100
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run 400
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Memory usage per processor = 8.06259 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -9.0320166 0 -6.8725566 10.680433
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100 0.7615147 -8.4628371 0 -7.3208506 13.700981
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200 0.76309815 -8.4686182 0 -7.3242571 13.695354
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300 0.75730165 -8.466383 0 -7.3307146 13.722254
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400 0.7603614 -8.4647773 0 -7.3245204 13.706995
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Loop time of 13.1507 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 11.2009 (85.1731)
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Neigh time (%) = 1.53178 (11.6479)
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Comm time (%) = 0.393929 (2.9955)
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Outpt time (%) = 0.0111496 (0.0847829)
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Other time (%) = 0.0129774 (0.0986823)
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Nlocal: 1333.33 ave 1400 max 1285 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Nghost: 15538.7 ave 15845 max 15345 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Neighs: 719114 ave 752381 max 698329 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 2157342
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Ave neighs/atom = 539.336
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Neighbor list builds = 20
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Dangerous builds = 0
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