82 lines
2.5 KiB
Plaintext
82 lines
2.5 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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package gpu force 0 0 1
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newton off
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units lj
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atom_style ellipsoid
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lattice sc 0.02
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Lattice spacing in x,y,z = 3.68403 3.68403 3.68403
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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 (36.8403 36.8403 36.8403)
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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 1000 atoms
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set group all type/fraction 2 0.8 14992
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795 settings made for type/fraction
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set type 1 mass 1.0
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205 settings made for mass
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set type 2 mass 1.5
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795 settings made for mass
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set type 1 shape 1 1 1
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205 settings made for shape
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set type 2 shape 1 1 3
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795 settings made for shape
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set group all quat/random 982381
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1000 settings made for quat/random
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compute rot all temp/asphere
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group spheroid type 2
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795 atoms in group spheroid
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variable dof equal count(spheroid)+3
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compute_modify rot extra ${dof}
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compute_modify rot extra 798
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velocity all create 2.4 41787 loop geom
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pair_style hybrid gayberne/gpu 1.0 3.0 1.0 7.0 lj/cut 2.5
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pair_coeff 1 1 lj/cut 3.0 1.0
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pair_coeff 1 2 gayberne/gpu 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
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pair_coeff 2 2 gayberne/gpu 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
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neighbor 0.8 bin
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neigh_modify delay 4 every 4
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timestep 0.002
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thermo 5
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fix 1 all npt/asphere temp 2.4 2.4 0.5 iso 0.0 8.0 0.5
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compute_modify 1_temp extra ${dof}
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compute_modify 1_temp extra 798
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run 20
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Memory usage per processor = 8.09256 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 -0.019846163 0 3.5765538 0.047008929 50000
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5 2.4170676 -0.020335231 0 3.6016405 0.04781897 49484.3
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10 2.509582 -0.02323645 0 3.7373722 0.052366352 46811.647
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15 2.6444138 -0.028125327 0 3.9345287 0.059386379 43335.045
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20 2.8068721 -0.035139297 0 4.1709585 0.068453681 39699.03
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Loop time of 0.0401599 on 12 procs (3 MPI x 4 OpenMP) for 20 steps with 1000 atoms
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Pair time (%) = 0.0192324 (47.8896)
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Neigh time (%) = 0.00417471 (10.3952)
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Comm time (%) = 0.0016346 (4.07022)
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Outpt time (%) = 7.35919e-05 (0.183247)
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Other time (%) = 0.0150446 (37.4617)
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Nlocal: 333.333 ave 350 max 300 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Nghost: 1391.67 ave 1450 max 1275 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Neighs: 12568.7 ave 13159 max 11459 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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FullNghs: 17822.7 ave 18693 max 16168 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 53468
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Ave neighs/atom = 53.468
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Neighbor list builds = 4
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Dangerous builds = 3
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