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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1 by 1 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 = 1.81554 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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25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
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50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
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75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
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100 300 -7297.4174 0 -7251.698 1627.881 19767.928
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Loop time of 0.399197 on 1 procs for 100 steps with 1708 atoms
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Pair time (%) = 0.378222 (94.7456)
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Neigh time (%) = 0.0104914 (2.62812)
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Comm time (%) = 0.00255919 (0.641083)
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Outpt time (%) = 0.00010705 (0.0268163)
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Other time (%) = 0.00781775 (1.95837)
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Nlocal: 1708 ave 1708 max 1708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1898 ave 1898 max 1898 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 39444 ave 39444 max 39444 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 39444
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Ave neighs/atom = 23.0937
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Neighbor list builds = 4
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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 = 1.8807 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
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100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679
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200 298.46333 -7306.5409 0 -7276.2304 -6669.0732 19903.341
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300 298.05646 -7303.4774 0 -7273.2081 -10334.9 20033.654
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400 297.71277 -7298.5998 0 -7268.3655 -7644.8753 20112.791
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500 300 -7301.3145 0 -7270.8479 -6327.722 20143.842
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600 306.29328 -7291.192 0 -7260.0863 -1482.3063 20281.66
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700 308.44794 -7289.4349 0 -7258.1103 -3026.5046 20394.034
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800 300 -7282.5733 0 -7252.1067 -3555.2034 20513.867
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900 300 -7273.9966 0 -7243.53 -1850.9526 20622.554
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1000 300 -7266.6095 0 -7236.1429 -1119.6046 20741.011
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1100 301.26482 -7261.9024 0 -7231.3073 -1647.8612 20874.123
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1200 299.17066 -7259.2281 0 -7228.8457 -1938.4437 20998.686
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1300 300 -7263.9553 0 -7233.4887 -3376.9235 21112.258
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1400 300 -7270.1139 0 -7239.6473 -5846.3511 21249.033
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1500 307.98903 -7273.6991 0 -7242.4211 -6121.5944 21366.268
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1600 300 -7278.9972 0 -7248.5306 -9389.2139 21484.725
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1700 300 -7279.8403 0 -7249.3737 -14440.631 21615.394
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1800 309.55921 -7284.1875 0 -7252.7501 -14795.954 21727.745
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1900 299.29406 -7282.5749 0 -7252.18 -15392.232 21848.644
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2000 299.964 -7271.7156 0 -7241.2526 -19451.05 21968.322
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2100 308.54552 -7272.2334 0 -7240.8989 -23685.178 22100.212
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2200 308.49102 -7271.1314 0 -7239.8025 -20630.136 22219.89
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2300 290.31543 -7268.9828 0 -7239.4997 -19028.307 22342.011
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2400 299.15433 -7259.7686 0 -7229.3878 -14272.769 22459.246
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2500 299.15088 -7260.7963 0 -7230.4159 -14923.448 22576.482
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2600 301.27999 -7258.5805 0 -7227.9839 -15706.203 22702.266
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2700 307.83121 -7254.9828 0 -7223.7209 -19761.07 22830.493
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2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065
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2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84
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3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96
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Loop time of 12.2732 on 1 procs for 3000 steps with 1708 atoms
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Pair time (%) = 11.3526 (92.4988)
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Neigh time (%) = 0.53454 (4.35535)
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Comm time (%) = 0.0808377 (0.658653)
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Outpt time (%) = 0.0702653 (0.57251)
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Other time (%) = 0.234991 (1.91467)
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Nlocal: 1708 ave 1708 max 1708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1882 ave 1882 max 1882 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 38801 ave 38801 max 38801 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 38801
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Ave neighs/atom = 22.7172
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Neighbor list builds = 205
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Dangerous builds = 0
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