162 lines
5.9 KiB
Groff
162 lines
5.9 KiB
Groff
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
|