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