forked from lijiext/lammps
166 lines
6.3 KiB
Groff
166 lines
6.3 KiB
Groff
LAMMPS (18 Feb 2013)
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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 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
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timestep 0.001
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run 100
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Memory usage per processor = 2.28043 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 -7100.7667 19547.02
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25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
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50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
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75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
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100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
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Loop time of 0.0686595 on 4 procs for 100 steps with 1912 atoms
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Pair time (%) = 0.0607531 (88.4846)
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Neigh time (%) = 0.00222272 (3.2373)
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Comm time (%) = 0.00375742 (5.47253)
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Outpt time (%) = 9.59039e-05 (0.13968)
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Other time (%) = 0.0018304 (2.66591)
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Nlocal: 478 ave 490 max 466 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 1036.25 ave 1046 max 1027 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 11488 ave 11948 max 11157 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Total # of neighbors = 45952
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Ave neighs/atom = 24.0335
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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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#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
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#dump_modify 1 pad 4
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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:436)
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reset_timestep 0
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run 3000
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Memory usage per processor = 2.28043 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 302.4034 -8248.1223 0 -8212.0956 6393.6774 19845.81
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100 291.62219 -8259.5645 0 -8224.8222 -1305.829 19874.353
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200 293.37436 -8257.0158 0 -8222.0647 -803.21007 19965.105
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300 305.94964 -8252.9337 0 -8216.4845 -1338.206 20062.042
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400 309.97419 -8247.5911 0 -8210.6624 -1064.8166 20094.42
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500 301.9509 -8239.3761 0 -8203.4033 794.43498 20172.617
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600 302.22577 -8230.7201 0 -8194.7145 3984.6172 20265.23
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700 296.33661 -8221.2208 0 -8185.9168 5407.761 20394.703
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800 291.23709 -8207.8855 0 -8173.1891 10664.616 20510.74
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900 297.90023 -8196.1342 0 -8160.6439 13966.21 20646.32
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1000 301.54908 -8182.0178 0 -8146.0928 17938.624 20752.586
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1100 309.01306 -8164.9485 0 -8128.1343 22821.748 20889.388
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1200 301.9299 -8153.5108 0 -8117.5405 25613.387 21000.539
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1300 300 -8143.4144 0 -8107.674 26662.495 21122.684
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1400 300 -8136.3101 0 -8100.5697 26322.787 21254.6
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1500 300 -8132.5702 0 -8096.8297 23577.661 21379.187
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1600 300 -8129.9485 0 -8094.2081 20683.092 21497.667
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1700 300 -8131.6622 0 -8095.9218 15384.841 21617.369
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1800 300 -8149.3274 0 -8113.587 9702.6228 21738.292
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1900 300 -8156.1594 0 -8120.419 9896.6056 21861.658
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2000 300 -8162.0579 0 -8126.3174 8370.0255 21987.467
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2100 300 -8164.32 0 -8128.5796 5207.4966 22105.947
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2200 309.50383 -8171.5055 0 -8134.6328 263.16699 22234.198
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2300 300 -8173.946 0 -8138.2056 -2861.1575 22346.571
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2400 300 -8184.1165 0 -8148.3761 -6684.5831 22471.159
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2500 308.09598 -8186.7631 0 -8150.0582 -8719.8136 22598.189
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2600 293.95252 -8179.2012 0 -8144.1813 -8299.1668 22720.333
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2700 300 -8173.1769 0 -8137.4365 -8570.4623 22831.485
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2800 307.83907 -8172.8218 0 -8136.1475 -10364.571 22959.736
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2900 299.48361 -8169.4289 0 -8133.75 -8567.3623 23079.438
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3000 300 -8167.764 0 -8132.0236 -11479.844 23206.468
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Loop time of 2.15885 on 4 procs for 3000 steps with 1912 atoms
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Pair time (%) = 1.82294 (84.4405)
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Neigh time (%) = 0.120942 (5.60215)
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Comm time (%) = 0.160872 (7.45178)
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Outpt time (%) = 0.000615835 (0.0285261)
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Other time (%) = 0.0534766 (2.47709)
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Nlocal: 478 ave 510 max 443 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 1018.25 ave 1064 max 972 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 11225.8 ave 12344 max 10134 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 44903
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Ave neighs/atom = 23.4848
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Neighbor list builds = 226
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Dangerous builds = 0
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