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lammps/examples/meam/log.meam.shear.9Jan12.linux.1
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LAMMPS (10 Jan 2012)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 MPI processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 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 group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/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
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
timestep 0.001
run 100
Memory usage per processor = 6.77655 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
Loop time of 1.46607 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 1.44517 (98.5743)
Neigh time (%) = 0.0143578 (0.979338)
Comm time (%) = 0.00156951 (0.107055)
Outpt time (%) = 6.38962e-05 (0.00435832)
Other time (%) = 0.00490999 (0.334908)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
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 100 dump.meam
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
reset_timestep 0
run 3000
Memory usage per processor = 6.95314 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916
1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364
1400 300 -8046.7607 0 -8011.0202 10976.596 21230.714
1500 300 -8041.3546 0 -8005.6141 11944.043 21366.268
1600 309.60321 -8035.2271 0 -7998.3426 11344.414 21522.036
1700 300 -8029.1687 0 -7993.4283 11303.058 21627.405
1800 300 -8034.2245 0 -7998.4841 9635.5534 21728.966
1900 307.86145 -8037.1072 0 -8000.4302 6167.8738 21849.865
2000 307.81899 -8029.9421 0 -7993.2701 3170.0159 22004.862
2100 300 -8032.7539 0 -7997.0135 1311.0313 22098.991
2200 300 -8042.5128 0 -8006.7724 1644.7181 22223.554
2300 309.60919 -8041.3003 0 -8004.415 3447.4419 22344.453
2400 303.51436 -8036.8571 0 -8000.698 5476.9727 22461.689
2500 309.82464 -8036.3148 0 -7999.4039 6946.3833 22589.915
2600 308.45257 -8038.9157 0 -8002.1683 9164.9017 22713.257
2700 306.90752 -8041.0584 0 -8004.495 8144.5283 22836.599
2800 308.64671 -8042.8933 0 -8006.1228 8314.2343 22957.498
2900 300 -8044.2363 0 -8008.4959 6534.6291 23077.176
3000 308.55125 -8045.1049 0 -8008.3457 2319.2124 23193.191
Loop time of 46.7216 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 45.8546 (98.1444)
Neigh time (%) = 0.622606 (1.33259)
Comm time (%) = 0.0498846 (0.10677)
Outpt time (%) = 0.0463471 (0.0991986)
Other time (%) = 0.148106 (0.316996)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1658 ave 1658 max 1658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23394 ave 23394 max 23394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46788 ave 46788 max 46788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46788
Ave neighs/atom = 24.4707
Neighbor list builds = 222
Dangerous builds = 0
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