164 lines
6.1 KiB
Groff
164 lines
6.1 KiB
Groff
LAMMPS (22 Jan 2008)
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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 meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
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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 = 5.32801 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
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25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
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50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
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75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
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100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
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Loop time of 0.743105 on 4 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.686752 (92.4165)
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Neigh time (%) = 0.0055545 (0.747471)
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Comm time (%) = 0.0390352 (5.25299)
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Outpt time (%) = 0.00166398 (0.223923)
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Other time (%) = 0.0100994 (1.35907)
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Nlocal: 478 ave 486 max 469 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 809 ave 818 max 801 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 5932.75 ave 6076 max 5807 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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FullNghs: 11865.5 ave 12111 max 11653 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 47462
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Ave neighs/atom = 24.8232
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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.meam
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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 = 5.38726 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
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100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638
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200 292.7057 -8176.0355 0 -8141.1641 -420.37567 19967.921
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300 300 -8174.2457 0 -8138.5052 -2225.0957 20035.454
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400 301.8783 -8169.8228 0 -8133.8586 -954.54062 20072.806
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500 297.3529 -8163.9704 0 -8128.5453 -636.90863 20224.627
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600 300.21575 -8158.4937 0 -8122.7275 426.04354 20300.212
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700 294.62668 -8149.3419 0 -8114.2416 2914.3315 20397.69
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800 297.68293 -8140.221 0 -8104.7566 4382.9813 20500.434
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900 307.34872 -8129.6288 0 -8093.0129 6273.2975 20626.218
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1000 299.54856 -8114.9745 0 -8079.2878 9036.1509 20758.108
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1100 298.61047 -8098.7531 0 -8063.1782 10485.79 20872.901
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1200 293.03092 -8082.1069 0 -8047.1967 11405.523 21004.792
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1300 307.76804 -8065.4274 0 -8028.7615 11979.925 21120.806
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1400 300 -8051.592 0 -8015.8516 12466.401 21238.042
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1500 308.53325 -8037.7116 0 -8000.9546 15186.116 21363.826
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1600 300 -8031.8572 0 -7996.1168 16229.517 21487.167
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1700 300 -8022.9422 0 -7987.2018 18187.816 21605.624
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1800 300 -8009.2383 0 -7973.4979 18721.492 21735.072
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1900 300.25537 -7997.9537 0 -7962.1828 18854.857 21848.644
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2000 300 -7987.6026 0 -7951.8622 18713.498 21976.871
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2100 300 -7996.2028 0 -7960.4624 16426.801 22100.212
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2200 306.21818 -8006.9292 0 -7970.448 13195.382 22211.342
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2300 300 -8010.9873 0 -7975.2468 11233.26 22342.011
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2400 300 -8015.0713 0 -7979.3308 12014.401 22456.804
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2500 300 -8015.6198 0 -7979.8793 11824.876 22578.925
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2600 305.67337 -8008.4547 0 -7972.0384 11729.677 22705.93
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2700 304.98465 -8007.1197 0 -7970.7855 9757.3741 22832.935
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2800 300 -8008.3745 0 -7972.6341 8658.7198 22953.834
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2900 300 -8007.6958 0 -7971.9554 7167.5651 23068.628
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3000 300 -8007.8744 0 -7972.134 6613.2779 23202.96
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Loop time of 23.8465 on 4 procs for 3000 steps with 1912 atoms
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Pair time (%) = 21.9333 (91.9771)
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Neigh time (%) = 0.240415 (1.00818)
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Comm time (%) = 1.26714 (5.31376)
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Outpt time (%) = 0.113929 (0.477759)
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Other time (%) = 0.291683 (1.22317)
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Nlocal: 478 ave 517 max 446 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 784.5 ave 838 max 736 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 5844.5 ave 6271 max 5655 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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FullNghs: 11689 ave 12514 max 11309 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 46756
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Ave neighs/atom = 24.454
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Neighbor list builds = 223
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Dangerous builds = 0
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