197 lines
7.8 KiB
Groff
197 lines
7.8 KiB
Groff
LAMMPS (15 Feb 2016)
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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 meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
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Reading potential file library.meam with DATE: 2012-06-29
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Reading potential file Ni.meam with DATE: 2007-06-11
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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:445)
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timestep 0.001
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run 100
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15 -> bins = 27 17 5
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Memory usage per processor = 7.74146 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 1386.6643 19547.02
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25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
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50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
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75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
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100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
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Loop time of 0.491613 on 4 procs for 100 steps with 1912 atoms
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Performance: 17.575 ns/day, 1.366 hours/ns, 203.412 timesteps/s
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99.9% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.4688 | 0.47596 | 0.48111 | 0.7 | 96.82
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Neigh | 0.003762 | 0.003863 | 0.0039828 | 0.2 | 0.79
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Comm | 0.0044096 | 0.0096632 | 0.016901 | 5.3 | 1.97
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Output | 0.00011063 | 0.0001418 | 0.00019789 | 0.3 | 0.03
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Modify | 0.001152 | 0.0011944 | 0.0012844 | 0.2 | 0.24
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Other | | 0.0007868 | | | 0.16
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Nlocal: 478 ave 492 max 465 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 809 ave 822 max 795 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 5916 ave 6133 max 5658 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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FullNghs: 11832 ave 12277 max 11299 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 47328
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Ave neighs/atom = 24.7531
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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 500 dump.meam.shear
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#dump 2 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 2 pad 4
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#dump 3 all movie 100 movie.mpg 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 3 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:445)
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reset_timestep 0
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run 3000
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Memory usage per processor = 7.78572 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93
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100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758
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200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794
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300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712
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400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985
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500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517
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600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092
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700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424
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800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955
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900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106
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1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915
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1100 303.06207 -8097.0321 0 -8060.9268 7921.3464 20879.616
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1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654
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1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127
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1400 300 -8050.6108 0 -8014.8704 9586.4761 21255.821
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1500 300 -8041.9686 0 -8006.2281 9655.7305 21365.751
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1600 308.48003 -8031.9004 0 -7995.1497 10878.457 21496.446
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1700 300 -8018.8868 0 -7983.1463 11313.287 21610.04
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1800 300 -8011.8184 0 -7976.0779 11545.113 21730.963
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1900 300 -8008.9215 0 -7973.1811 9196.3325 21861.658
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2000 300 -8013.4567 0 -7977.7163 5843.9738 21977.695
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2100 300 -8023.8599 0 -7988.1195 1292.526 22107.168
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2200 300 -8036.0201 0 -8000.2797 711.97062 22221.984
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2300 300 -8041.9948 0 -8006.2544 898.57229 22344.128
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2400 300 -8048.658 0 -8012.9175 -389.36413 22478.487
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2500 300 -8050.0812 0 -8014.3408 -1981.1849 22592.082
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2600 307.46028 -8046.847 0 -8010.2178 -2034.1541 22713.005
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2700 293.56734 -8041.2081 0 -8006.2341 -2496.4019 22837.592
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2800 295.42272 -8035.3079 0 -8000.1128 -1331.5373 22953.629
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2900 300 -8033.3512 0 -7997.6107 -2171.4081 23089.209
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3000 300 -8029.6279 0 -7993.8875 -672.58255 23197.918
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Loop time of 15.7189 on 4 procs for 3000 steps with 1912 atoms
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Performance: 16.490 ns/day, 1.455 hours/ns, 190.853 timesteps/s
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99.8% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 15.034 | 15.188 | 15.303 | 2.8 | 96.62
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Neigh | 0.16167 | 0.16592 | 0.17044 | 0.8 | 1.06
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Comm | 0.19007 | 0.30646 | 0.46393 | 20.5 | 1.95
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Output | 0.00079918 | 0.00091255 | 0.0012419 | 0.6 | 0.01
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Modify | 0.033848 | 0.035817 | 0.037596 | 0.8 | 0.23
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Other | | 0.02219 | | | 0.14
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Nlocal: 478 ave 515 max 444 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 786.25 ave 835 max 748 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Neighs: 5779.5 ave 6212 max 5416 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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FullNghs: 11559 ave 12371 max 10859 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 46236
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Ave neighs/atom = 24.182
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Neighbor list builds = 221
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Dangerous builds = 0
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Total wall time: 0:00:16
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