73 lines
2.2 KiB
Plaintext
73 lines
2.2 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 threads_per_atom 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 1 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 type 1 mass 1.5
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1000 settings made for mass
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set type 1 shape 1 1 3
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1000 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 1
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1000 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 1003
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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 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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timestep 0.002
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thermo 100
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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 1003
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run 400
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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 -0.016278871 0 3.5801211 0.047117792 50000
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100 3.5053901 -0.077143059 0 5.175684 0.11405457 30357.926
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200 5.0673675 -0.30231291 0 7.2911373 0.45107928 16548.998
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300 6.1161472 -0.48393834 0 8.6811083 1.4244427 9940.2547
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400 7.3061572 -0.6047542 0 10.343522 3.4423498 6722.3034
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Loop time of 2.3787 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 1000 atoms
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Pair time (%) = 2.00053 (84.1018)
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Neigh time (%) = 0.0976535 (4.10533)
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Comm time (%) = 0.0452534 (1.90244)
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Outpt time (%) = 9.52085e-05 (0.00400254)
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Other time (%) = 0.235169 (9.88647)
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Nlocal: 333.333 ave 344 max 325 min
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Histogram: 1 0 0 1 0 0 0 0 0 1
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Nghost: 3500 ave 3513 max 3493 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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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: 97954.7 ave 102233 max 93980 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 293864
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Ave neighs/atom = 293.864
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Neighbor list builds = 39
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Dangerous builds = 38
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