forked from lijiext/lammps
163 lines
6.2 KiB
Groff
163 lines
6.2 KiB
Groff
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LAMMPS (10 Jan 2012)
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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 MPI 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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timestep 0.001
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run 100
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Memory usage per processor = 2.26254 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 0.0606166 on 4 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.0526265 (86.8186)
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Neigh time (%) = 0.00232816 (3.84079)
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Comm time (%) = 0.00390279 (6.43849)
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Outpt time (%) = 0.000118196 (0.194989)
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Other time (%) = 0.00164098 (2.70714)
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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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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reset_timestep 0
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run 3000
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Memory usage per processor = 2.26254 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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100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383
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200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139
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300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545
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400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341
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500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621
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600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839
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700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147
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800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655
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900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545
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1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329
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1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344
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1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464
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1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47
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1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157
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1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162
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1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725
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1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288
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1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293
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1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308
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2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88
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2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443
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2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554
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2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232
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2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237
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2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915
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2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815
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2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829
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2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
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2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
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3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
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Loop time of 1.84879 on 4 procs for 3000 steps with 1708 atoms
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Pair time (%) = 1.5564 (84.1845)
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Neigh time (%) = 0.0949981 (5.13839)
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Comm time (%) = 0.107428 (5.81072)
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Outpt time (%) = 0.0408981 (2.21215)
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Other time (%) = 0.0490716 (2.65425)
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Nlocal: 427 ave 441 max 411 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 777.25 ave 826 max 727 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 9559.25 ave 10062 max 9128 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Total # of neighbors = 38237
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Ave neighs/atom = 22.387
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Neighbor list builds = 210
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Dangerous builds = 0
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