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 0.5 14992
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510 settings made for type/fraction
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set type 1 mass 1.0
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490 settings made for mass
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set type 2 mass 1.5
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510 settings made for mass
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set type 1 shape 1 1 1
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490 settings made for shape
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set type 2 shape 1 1 3
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510 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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510 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 513
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velocity all create 2.4 41787 loop geom
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pair_style gayberne/gpu 1.0 3.0 1.0 7.0
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pair_coeff 1 1 3.0 1.0 0 0 0 0 0 0
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pair_coeff 1 2 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
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pair_coeff 2 2 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 513
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run 20
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Memory usage per processor = 6.49036 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 -0.023597641 0 3.5728024 0.046907325 50000
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5 2.4171108 -0.024158244 0 3.5978823 0.047715635 49484.237
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10 2.5097375 -0.02737252 0 3.7334691 0.052257718 46811.478
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15 2.6447631 -0.032730835 0 3.9304467 0.059274262 43334.873
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20 2.8075221 -0.040291194 0 4.1667807 0.068349249 39698.855
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Loop time of 0.0398781 on 12 procs (3 MPI x 4 OpenMP) for 20 steps with 1000 atoms
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Pair time (%) = 0.0192328 (48.229)
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Neigh time (%) = 0.00388463 (9.74126)
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Comm time (%) = 0.00176406 (4.42363)
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Outpt time (%) = 7.14461e-05 (0.179161)
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Other time (%) = 0.0149252 (37.4269)
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Nlocal: 333.333 ave 354 max 300 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Nghost: 1391.67 ave 1454 max 1275 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 0
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FullNghs: 18572.7 ave 19731 max 16706 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 55718
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Ave neighs/atom = 55.718
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Neighbor list builds = 4
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Dangerous builds = 3
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