forked from lijiext/lammps
164 lines
6.2 KiB
Groff
164 lines
6.2 KiB
Groff
LAMMPS (5 Oct 2007)
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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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1 by 1 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 = 5.8929 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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25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
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50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
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75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
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100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
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Loop time of 2.42507 on 1 procs for 100 steps with 1912 atoms
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Pair time (%) = 2.39171 (98.6244)
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Neigh time (%) = 0.0217502 (0.89689)
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Comm time (%) = 0.00252652 (0.104184)
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Outpt time (%) = 0.00018549 (0.00764884)
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Other time (%) = 0.00889802 (0.366918)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1672 ave 1672 max 1672 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23806 ave 23806 max 23806 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 47612 ave 47612 max 47612 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 47612
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Ave neighs/atom = 24.9017
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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 = 6.12171 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
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100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142
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200 302.79029 -8177.5966 0 -8141.5238 928.09995 20038.569
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300 291.68573 -8173.4974 0 -8138.7474 -1202.8487 20113.221
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400 300 -8170.0629 0 -8134.3225 -1617.1537 20115.738
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500 308.49792 -8164.7324 0 -8127.9796 -346.62656 20250.005
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600 308.95879 -8159.1257 0 -8122.3179 1160.1349 20280.432
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700 303.02599 -8150.2418 0 -8114.1409 2807.9227 20434.583
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800 305.36804 -8140.8077 0 -8104.4278 3218.2338 20500.434
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900 305.593 -8128.943 0 -8092.5363 3121.7248 20628.661
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1000 308.39114 -8113.6413 0 -8076.9012 5180.0491 20758.108
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1100 304.62199 -8096.7999 0 -8060.5088 8173.3445 20874.123
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1200 293.41155 -8082.676 0 -8047.7205 9884.2082 20987.695
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1300 303.32764 -8066.7733 0 -8030.6364 10196.38 21108.594
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1400 304.17524 -8049.5115 0 -8013.2736 11518.936 21249.033
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1500 300 -8038.1747 0 -8002.4343 12554.565 21361.383
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1600 304.95664 -8030.581 0 -7994.25 12166.265 21483.504
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1700 302.82085 -8019.1918 0 -7983.1153 11726.892 21604.403
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1800 300 -8010.2023 0 -7974.4619 11039.364 21737.514
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1900 309.75521 -7999.8484 0 -7962.9457 10360.853 21859.635
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2000 304.01114 -7995.6108 0 -7959.3925 11104.967 21974.428
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2100 300 -7998.317 0 -7962.5766 9661.15 22094.106
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2200 300 -8008.5986 0 -7972.8581 7070.9315 22225.996
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2300 300 -8012.1558 0 -7976.4153 6974.7608 22346.896
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2400 309.62904 -8011.7107 0 -7974.8232 9446.6153 22470.237
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2500 295.33175 -8007.0125 0 -7971.8282 10709.603 22576.482
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2600 300 -8012.3194 0 -7976.579 9761.1868 22698.603
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2700 300.71244 -8007.8295 0 -7972.0042 12262.62 22821.944
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2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171
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2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734
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3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96
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Loop time of 76.6165 on 1 procs for 3000 steps with 1912 atoms
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Pair time (%) = 75.2712 (98.2442)
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Neigh time (%) = 0.915588 (1.19503)
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Comm time (%) = 0.0804696 (0.105029)
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Outpt time (%) = 0.081965 (0.106981)
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Other time (%) = 0.267222 (0.348779)
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1661 ave 1661 max 1661 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23451 ave 23451 max 23451 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46902 ave 46902 max 46902 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46902
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Ave neighs/atom = 24.5303
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Neighbor list builds = 216
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Dangerous builds = 0
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