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lammps/examples/shear/log.shear.void.1Oct06.linux.1
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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)
1 by 1 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
Deleted 204 atoms, new total = 1708
# 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 = 1.91124 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8984 -9603.6477 19539.346
25 222.66472 -7321.4436 0 -7287.5114 561.45929 19539.346
50 300 -7292.2296 0 -7246.5121 7557.1546 19680.831
75 292.67374 -7286.2045 0 -7241.6035 6826.7501 19738.494
100 300 -7297.4178 0 -7251.7003 1628.0506 19767.92
Loop time of 1.14216 on 1 procs for 100 steps with 1708 atoms
Pair time (%) = 1.06278 (93.0502)
Neigh time (%) = 0.032721 (2.86484)
Comm time (%) = 0.012319 (1.07857)
Outpt time (%) = 0.000515 (0.04509)
Other time (%) = 0.033823 (2.96132)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1898 ave 1898 max 1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 39444 ave 39444 max 39444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39444
Ave neighs/atom = 23.0937
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 = 1.97639 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.81571 -7297.4178 0 -7267.2757 786.4061 19771.698
100 300 -7312.4709 0 -7282.0055 -6070.7176 19830.015
200 298.24057 -7308.4037 0 -7278.117 -7075.3624 19911.227
300 298.67627 -7306.0737 0 -7275.7427 -10959.707 20012.463
400 295.45281 -7300.8028 0 -7270.7991 -8138.7479 20049.688
500 293.51166 -7302.0379 0 -7272.2314 -6169.1551 20160.975
600 306.56214 -7292.914 0 -7261.7822 -1497.9662 20264.741
700 300 -7288.1794 0 -7257.714 -1694.6598 20394.189
800 292.30303 -7280.2273 0 -7250.5436 -2492.6249 20510.204
900 294.01762 -7273.2472 0 -7243.3893 -1408.0826 20623.776
1000 306.33035 -7266.6178 0 -7235.5095 -1332.1587 20745.896
1100 305.42715 -7259.4415 0 -7228.425 -1532.7103 20880.229
1200 298.81462 -7252.7391 0 -7222.3941 -84.819805 20992.58
1300 305.34821 -7256.2234 0 -7225.2149 -2051.4783 21117.142
1400 300 -7261.6324 0 -7231.167 -5225.385 21249.033
1500 304.1211 -7270.8198 0 -7239.9359 -6745.2264 21361.383
1600 304.0601 -7268.8039 0 -7237.9262 -8095.0839 21479.84
1700 300 -7275.418 0 -7244.9526 -12662.853 21614.173
1800 300 -7276.2011 0 -7245.7357 -12987.776 21730.187
1900 300 -7281.3333 0 -7250.8679 -16149.771 21851.087
2000 300 -7272.4857 0 -7242.0203 -19420.269 21978.092
2100 300.83156 -7266.7776 0 -7236.2278 -21604.366 22091.664
2200 307.68394 -7267.2822 0 -7236.0365 -22271.78 22217.448
2300 300 -7267.5846 0 -7237.1192 -18486.541 22344.453
2400 306.73936 -7264.0905 0 -7232.9407 -15349.104 22465.353
2500 295.97063 -7261.0612 0 -7231.005 -16523.792 22577.703
2600 302.58731 -7260.6552 0 -7229.927 -21518.407 22713.257
2700 300.8664 -7260.95 0 -7230.3966 -24032.38 22836.599
2800 297.95224 -7251.7372 0 -7221.4798 -22569.009 22945.286
2900 304.36782 -7254.3093 0 -7223.4003 -23462.932 23071.07
3000 293.99223 -7249.0183 0 -7219.163 -23263.342 23199.297
Loop time of 37.342 on 1 procs for 3000 steps with 1708 atoms
Pair time (%) = 31.7703 (85.0792)
Neigh time (%) = 1.71104 (4.58208)
Comm time (%) = 0.391151 (1.04748)
Outpt time (%) = 2.45624 (6.57769)
Other time (%) = 1.01328 (2.71351)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1877 ave 1877 max 1877 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 38584 ave 38584 max 38584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 38584
Ave neighs/atom = 22.5902
Neighbor list builds = 211
Dangerous builds = 0
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