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lammps/examples/shear/log.shear.1Oct06.liberty.4
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LAMMPS (1 Oct 2006)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
orient x 1 0 0
orient y 0 1 1
orient z 0 -1 1
origin 0.5 0 0
create_atoms 1
Created 1912 atoms
pair_style eam
pair_coeff * * niu3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 1.4 INF INF
region upper block INF INF 8.6 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set lower atom 2
264 settings made
set upper atom 3
264 settings made
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
temperature new3d mobile full
temperature new2d mobile partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.68686 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8088 -7102.8898 19539.346
25 220.9212 -8272.7102 0 -8233.2184 5169.2532 19539.346
50 300 -8239.0788 0 -8185.4509 13402.59 19669.861
75 295.11304 -8231.409 0 -8178.6547 13739.709 19743.536
100 300 -8250.5854 0 -8196.9575 6735.3894 19818.51
Loop time of 0.20501 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.170366 (83.1014)
Neigh time (%) = 0.00511163 (2.49336)
Comm time (%) = 0.0205901 (10.0434)
Outpt time (%) = 0.000730455 (0.356302)
Other time (%) = 0.00821161 (4.00547)
Nlocal: 478 ave 490 max 468 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 1033.75 ave 1043 max 1021 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 11509 ave 12218 max 10874 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 46036
Ave neighs/atom = 24.0774
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 10 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.70559 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.46935 -8250.5854 0 -8215.7435 5714.5932 19847.768
100 297.59499 -8256.7106 0 -8221.2581 1294.1819 19860.892
200 292.19816 -8260.283 0 -8225.4734 299.28813 19869.393
300 302.96848 -8254.8033 0 -8218.7107 -1931.9374 19978.005
400 306.09958 -8249.231 0 -8212.7654 435.17823 20093.509
500 296.82499 -8244.0101 0 -8208.6494 646.75953 20198.763
600 300 -8230.1411 0 -8194.4021 3590.0541 20277.909
700 299.5264 -8222.6973 0 -8187.0147 6328.7718 20385.21
800 295.07726 -8207.5484 0 -8172.3958 10476.661 20524.637
900 305.7088 -8197.6454 0 -8161.2263 12349.102 20621.333
1000 297.84421 -8183.9807 0 -8148.4985 16146.327 20741.011
1100 307.99301 -8170.1977 0 -8133.5065 19739.24 20871.68
1200 300 -8162.0163 0 -8126.2773 21326.406 20996.243
1300 300 -8151.4476 0 -8115.7086 21185.942 21118.364
1400 304.51892 -8143.3645 0 -8107.0871 21474.828 21234.378
1500 307.86659 -8134.7063 0 -8098.0302 21789.168 21361.383
1600 300 -8126.473 0 -8090.734 20673.353 21484.725
1700 300 -8129.42 0 -8093.681 17751.243 21606.846
1800 300 -8146.0891 0 -8110.3501 12858.826 21737.514
1900 301.48058 -8160.3481 0 -8124.4327 10026.088 21854.75
2000 303.13886 -8159.9363 0 -8123.8233 10035.576 21979.313
2100 302.43445 -8158.993 0 -8122.964 8142.9832 22089.221
2200 305.6122 -8159.3597 0 -8122.9521 5981.3934 22216.227
2300 307.57806 -8154.583 0 -8117.9413 7603.355 22333.462
2400 303.24127 -8162.4278 0 -8126.3027 6097.2511 22469.016
2500 305.61941 -8164.9775 0 -8128.5691 3543.4308 22585.031
2600 309.10168 -8168.3336 0 -8131.5103 -691.16472 22701.045
2700 307.75507 -8168.189 0 -8131.5261 -5684.463 22836.599
2800 301.01957 -8164.8783 0 -8129.0178 -9335.7848 22947.728
2900 305.43054 -8164.2448 0 -8127.8589 -11554.582 23075.955
3000 303.62558 -8162.2789 0 -8126.1079 -12622.002 23199.297
Loop time of 7.89757 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 5.18402 (65.6407)
Neigh time (%) = 0.282387 (3.57562)
Comm time (%) = 0.885845 (11.2167)
Outpt time (%) = 0.95221 (12.057)
Other time (%) = 0.593105 (7.50997)
Nlocal: 478 ave 518 max 439 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 1008 ave 1048 max 973 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 11229 ave 12551 max 10264 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 44916
Ave neighs/atom = 23.4916
Neighbor list builds = 217
Dangerous builds = 0
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