forked from lijiext/lammps
160 lines
6.0 KiB
Groff
160 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 5 2.5 INF INF
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#delete_atoms region void
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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 = 1.83284 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
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25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
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50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
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75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
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100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
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Loop time of 0.472707 on 1 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.448392 (94.8562)
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Neigh time (%) = 0.0124369 (2.63099)
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Comm time (%) = 0.0028851 (0.610336)
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Outpt time (%) = 0.000266552 (0.0563884)
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Other time (%) = 0.0087266 (1.84609)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2122 ave 2122 max 2122 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 45975 ave 45975 max 45975 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 45975
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Ave neighs/atom = 24.0455
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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 = 1.90769 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
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100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083
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200 295.48797 -8257.8787 0 -8222.6759 2179.0845 19913.732
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300 292.48667 -8250.5584 0 -8215.7131 2.9847512 20043.736
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400 304.93883 -8245.9033 0 -8209.5745 179.50544 20125.384
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500 294.27283 -8241.2854 0 -8206.2272 829.41012 20145.713
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600 302.25208 -8230.3821 0 -8194.3734 4273.5024 20285.46
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700 300 -8223.3443 0 -8187.6038 6565.4269 20406.893
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800 303.62781 -8211.0391 0 -8174.8665 8116.0638 20515.088
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900 297.87427 -8197.7869 0 -8162.2997 10317.159 20621.333
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1000 300 -8181.081 0 -8145.3406 13621.801 20748.339
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1100 307.26338 -8166.9162 0 -8130.3105 17420.976 20877.786
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1200 300.29796 -8153.8084 0 -8118.0325 20385.904 20986.474
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1300 300 -8147.0071 0 -8111.2667 21178.857 21115.921
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1400 300 -8137.1276 0 -8101.3872 21423.889 21246.59
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1500 308.75316 -8131.6139 0 -8094.8306 20067.792 21365.047
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1600 300 -8133.2906 0 -8097.5501 16682.824 21477.398
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1700 308.52741 -8149.3473 0 -8112.5909 11697.908 21599.518
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1800 300 -8152.6978 0 -8116.9573 9550.2281 21737.514
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1900 308.57591 -8146.2494 0 -8109.4873 9662.4382 21859.635
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2000 308.26812 -8146.4139 0 -8109.6884 9661.2057 21976.871
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2100 302.17107 -8146.0627 0 -8110.0636 8521.2058 22094.106
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2200 305.08447 -8151.7703 0 -8115.4241 4427.9711 22218.669
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2300 300 -8166.2097 0 -8130.4693 -1334.8828 22346.896
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2400 304.42128 -8165.4861 0 -8129.219 -931.52307 22464.131
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2500 291.59698 -8160.1078 0 -8125.3684 2248.0287 22592.358
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2600 304.33702 -8161.3244 0 -8125.0673 3566.8213 22704.709
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2700 308.4539 -8163.6628 0 -8126.9152 1887.5801 22825.608
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2800 309.42404 -8163.7723 0 -8126.9092 -395.06509 22946.507
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2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176
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3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969
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Loop time of 14.4864 on 1 procs for 3000 steps with 1912 atoms
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Pair time (%) = 13.3795 (92.359)
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Neigh time (%) = 0.673748 (4.65089)
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Comm time (%) = 0.0912595 (0.629965)
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Outpt time (%) = 0.0802267 (0.553805)
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Other time (%) = 0.261669 (1.80631)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2089 ave 2089 max 2089 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 45088 ave 45088 max 45088 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 45088
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Ave neighs/atom = 23.5816
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Neighbor list builds = 216
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Dangerous builds = 0
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