forked from lijiext/lammps
166 lines
6.3 KiB
Groff
166 lines
6.3 KiB
Groff
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LAMMPS (27 Mar 2011)
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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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WARNING: Temperature for thermo pressure is not for group all
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timestep 0.001
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run 100
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Memory usage per processor = 6.77655 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 2.5416 on 1 procs for 100 steps with 1912 atoms
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Pair time (%) = 2.50755 (98.6603)
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Neigh time (%) = 0.0220699 (0.868349)
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Comm time (%) = 0.00254846 (0.10027)
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Outpt time (%) = 0.000214577 (0.00844259)
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Other time (%) = 0.00921631 (0.362619)
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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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WARNING: Temperature for thermo pressure is not for group all
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reset_timestep 0
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run 3000
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Memory usage per processor = 6.95314 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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100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
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200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
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300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
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400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
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500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
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600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
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700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
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800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
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900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
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1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
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1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
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1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
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1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
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1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
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1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
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1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
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1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
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1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
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1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
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2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
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2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
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2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
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2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
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2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
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2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
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2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
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2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
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2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
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2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
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3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
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Loop time of 80.2078 on 1 procs for 3000 steps with 1912 atoms
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Pair time (%) = 78.7984 (98.2427)
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Neigh time (%) = 0.961029 (1.19817)
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Comm time (%) = 0.0793548 (0.0989364)
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Outpt time (%) = 0.0915716 (0.114168)
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Other time (%) = 0.277497 (0.345972)
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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: 1658 ave 1658 max 1658 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23414 ave 23414 max 23414 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46828 ave 46828 max 46828 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46828
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Ave neighs/atom = 24.4916
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Neighbor list builds = 225
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Dangerous builds = 0
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