81 lines
2.4 KiB
Plaintext
81 lines
2.4 KiB
Plaintext
LAMMPS (20 Aug 2011)
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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 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/gpu 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 = 4.65891 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 2.4 -0.0077445753 0 3.5886554 0.047578105 50000
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100 3.5020562 -0.0027677096 0 5.2450635 0.13938625 30382.624
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200 5.4559597 0.09803489 0 8.2737905 0.68507211 16769.727
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300 8.8162614 0.40759688 0 13.618765 2.4516789 10499.954
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400 12.056913 1.1528683 0 19.220152 5.7011681 7874.0392
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Loop time of 15.8826 on 3 procs for 400 steps with 1000 atoms
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Pair time (%) = 15.159 (95.444)
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Neigh time (%) = 0.125881 (0.792571)
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Comm time (%) = 0.0363207 (0.228682)
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Outpt time (%) = 0.000189463 (0.0011929)
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Other time (%) = 0.561213 (3.53351)
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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: 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: 83882.7 ave 85831 max 82745 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 251648
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Ave neighs/atom = 251.648
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Neighbor list builds = 62
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Dangerous builds = 33
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