forked from lijiext/lammps
161 lines
6.0 KiB
Groff
161 lines
6.0 KiB
Groff
LAMMPS (5 Oct 2007)
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# 3d metal shear simulation
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units metal
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boundary s s p
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atom_style atomic
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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region box block 0 16.0 0 10.0 0 2.828427
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create_box 3 box
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Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
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2 by 2 by 1 processor grid
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lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
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Lattice spacing in x,y,z = 3.52 4.97803 4.97803
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create_atoms 1 box
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Created 1912 atoms
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pair_style eam
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pair_coeff * * Ni_u3.eam
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neighbor 0.3 bin
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neigh_modify delay 5
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region lower block INF INF INF 0.9 INF INF
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region upper block INF INF 6.1 INF INF INF
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group lower region lower
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264 atoms in group lower
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group upper region upper
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264 atoms in group upper
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group boundary union lower upper
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528 atoms in group boundary
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group mobile subtract all boundary
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1384 atoms in group mobile
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set group lower type 2
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264 settings made for type
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set group upper type 3
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264 settings made for type
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# void
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region void cylinder z 8 3.535534 2.5 INF INF
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delete_atoms region void
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Deleted 204 atoms, new total = 1708
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# temp controllers
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compute new3d mobile temp
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compute new2d mobile temp/partial 0 1 1
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# equilibrate
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velocity mobile create 300.0 5812775 temp new3d
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new3d
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thermo 25
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thermo_modify temp new3d
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timestep 0.001
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run 100
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Memory usage per processor = 1.56826 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
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25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
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50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
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75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
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100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
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Loop time of 0.175596 on 4 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.127219 (72.4499)
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Neigh time (%) = 0.00340176 (1.93726)
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Comm time (%) = 0.0339646 (19.3424)
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Outpt time (%) = 0.00146151 (0.832309)
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Other time (%) = 0.00954908 (5.43808)
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Nlocal: 427 ave 435 max 419 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 780.25 ave 792 max 769 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 9878.75 ave 10203 max 9534 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Total # of neighbors = 39515
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Ave neighs/atom = 23.1352
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Neighbor list builds = 5
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Dangerous builds = 0
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# shear
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velocity upper set 1.0 0 0
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velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
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unfix 3
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new2d
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dump 1 all atom 100 dump.shear
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thermo 100
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thermo_modify temp new2d
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reset_timestep 0
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run 3000
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Memory usage per processor = 1.58485 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
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100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724
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200 300 -7309.7515 0 -7279.2849 -9319.6187 19862.401
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300 298.46847 -7303.3937 0 -7273.0826 -9727.416 20012.256
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400 298.27255 -7299.2458 0 -7268.9546 -7916.7896 20056.15
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500 297.5947 -7299.7495 0 -7269.5271 -6499.9287 20136.515
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600 299.11571 -7294.7189 0 -7264.342 -4738.4592 20278.808
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700 299.12204 -7285.1912 0 -7254.8138 -1900.5818 20396.287
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800 300 -7279.6074 0 -7249.1408 -601.56409 20516.31
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900 300 -7272.2062 0 -7241.7396 372.01695 20624.997
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1000 297.17814 -7265.7734 0 -7235.5934 -1620.5152 20750.781
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1100 300 -7257.7175 0 -7227.2509 -1422.3295 20870.459
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1200 300 -7254.9538 0 -7224.4872 -2924.6246 20990.137
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1300 300 -7257.9757 0 -7227.5091 -4069.1414 21123.248
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1400 300 -7265.0693 0 -7234.6027 -6549.1146 21249.033
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1500 305.40659 -7268.4 0 -7237.3844 -9980.0284 21360.162
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1600 307.73328 -7272.8967 0 -7241.6447 -12845.156 21479.84
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1700 308.89481 -7272.8308 0 -7241.4609 -14742.73 21599.518
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1800 301.22537 -7272.7599 0 -7242.1688 -15363.965 21736.293
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1900 294.08915 -7269.2219 0 -7239.3555 -17918.885 21854.75
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2000 300 -7267.3723 0 -7236.9057 -22110.158 21970.765
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2100 303.71749 -7266.6269 0 -7235.7828 -24452.593 22103.876
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2200 305.09813 -7260.5568 0 -7229.5724 -22990.432 22219.89
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2300 302.38637 -7258.8153 0 -7228.1063 -21646.154 22335.905
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2400 305.66165 -7262.3039 0 -7231.2623 -21131.332 22458.025
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2500 298.90421 -7257.9905 0 -7227.6352 -21269.206 22592.358
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2600 300.16888 -7256.8469 0 -7226.3631 -23698.687 22699.824
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2700 296.33302 -7251.3734 0 -7221.2792 -26655.74 22826.829
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2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728
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2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84
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3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739
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Loop time of 5.30767 on 4 procs for 3000 steps with 1708 atoms
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Pair time (%) = 3.78616 (71.3338)
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Neigh time (%) = 0.143241 (2.69876)
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Comm time (%) = 1.00603 (18.9543)
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Outpt time (%) = 0.100404 (1.89167)
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Other time (%) = 0.271834 (5.12153)
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Nlocal: 427 ave 441 max 415 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 784 ave 845 max 718 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 9597.25 ave 10151 max 9269 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Total # of neighbors = 38389
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Ave neighs/atom = 22.476
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Neighbor list builds = 211
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Dangerous builds = 0
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