81 lines
2.4 KiB
Plaintext
81 lines
2.4 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 0.8
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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 1.5
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490 settings made for mass
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set type 1 shape 1 1 3
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490 settings made for shape
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set type 2 mass 1.3
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510 settings made for mass
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set type 2 shape 1 1 2
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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 1
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490 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 493
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velocity all create 2.4 41787 loop geom
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pair_style resquared/gpu 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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pair_coeff 1 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.4
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pair_coeff 2 2 1.0 1.0 1.0 1.0 0.4 1.0 1.0 0.4
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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 493
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run 400
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Memory usage per processor = 6.48963 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 -0.0010583544 0 3.5953416 0.047891449 50000
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100 3.4903605 0.035854988 0 5.2661602 0.14743678 30394.303
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200 4.8969747 0.41499328 0 7.7531099 0.73759781 16726.61
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300 6.9012332 1.0732836 0 11.414782 2.5787406 10413.316
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400 8.8704602 2.0455474 0 15.337932 5.9173651 7687.6525
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Loop time of 5.83514 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 1000 atoms
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Pair time (%) = 5.18611 (88.8772)
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Neigh time (%) = 0.08848 (1.51633)
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Comm time (%) = 0.044521 (0.762981)
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Outpt time (%) = 9.39369e-05 (0.00160985)
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Other time (%) = 0.515937 (8.84189)
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Nlocal: 333.333 ave 345 max 321 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Nghost: 3231.33 ave 3262 max 3214 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: 84042 ave 87890 max 79791 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 252126
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Ave neighs/atom = 252.126
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Neighbor list builds = 38
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Dangerous builds = 36
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