78 lines
2.3 KiB
Plaintext
78 lines
2.3 KiB
Plaintext
LAMMPS (23 May 2011)
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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 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 0 0 0
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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 type 2 quat/random 982381
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510 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 resquared 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 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 513
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run 400
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Memory usage per processor = 3.5759 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 -0.0077445768 0 3.5886554 0.047578105 50000
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100 3.5020562 -0.0027674402 0 5.2450638 0.13938639 30382.624
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200 5.4559609 0.098035967 0 8.2737934 0.68507243 16769.728
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300 8.8162605 0.40761081 0 13.618777 2.4517084 10499.954
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400 12.056911 1.1528885 0 19.22017 5.7012395 7874.0334
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Loop time of 10.2281 on 3 procs for 400 steps with 1000 atoms
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Pair time (%) = 9.61072 (93.9641)
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Neigh time (%) = 0.120345 (1.17661)
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Comm time (%) = 0.0356348 (0.348401)
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Outpt time (%) = 0.000103871 (0.00101555)
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Other time (%) = 0.461273 (4.50987)
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Nlocal: 333.333 ave 339 max 328 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Nghost: 3218 ave 3248 max 3202 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Neighs: 67129.7 ave 68406 max 66194 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 201389
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Ave neighs/atom = 201.389
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Neighbor list builds = 62
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Dangerous builds = 33
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