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lammps/examples/shear/log.shear.void.1Oct06.liberty.4
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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)
2 by 2 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 = 1.67464 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8984 -9603.6477 19539.346
25 221.74248 -7320.8414 0 -7287.0497 1128.9116 19599.578
50 300 -7293.1781 0 -7247.4606 8050.8209 19662.054
75 293.25457 -7287.1715 0 -7242.482 7427.7697 19732.766
100 300 -7300.054 0 -7254.3365 1198.8155 19807.388
Loop time of 0.178373 on 4 procs for 100 steps with 1708 atoms
Pair time (%) = 0.147011 (82.4179)
Neigh time (%) = 0.00538623 (3.01965)
Comm time (%) = 0.0185187 (10.382)
Outpt time (%) = 0.000659287 (0.369611)
Other time (%) = 0.00679743 (3.8108)
Nlocal: 427 ave 435 max 419 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 780.25 ave 792 max 769 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 9878.75 ave 10203 max 9534 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 39515
Ave neighs/atom = 23.1352
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 10 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.69123 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 303.6848 -7300.054 0 -7269.2144 396.60777 19807.514
100 306.67967 -7308.1308 0 -7276.9871 -5243.0172 19880.2
200 300 -7311.1514 0 -7280.686 -9605.7539 19886.803
300 294.96872 -7306.3327 0 -7276.3782 -10520.452 20001.558
400 299.02699 -7301.2595 0 -7270.8929 -7900.8177 20054.29
500 303.7645 -7300.5234 0 -7269.6757 -6471.8824 20147.506
600 307.21531 -7295.4331 0 -7264.235 -4590.3963 20259.857
700 306.22567 -7286.1068 0 -7255.0091 -1875.6399 20394.189
800 308.41851 -7280.8206 0 -7249.5003 -648.51488 20511.425
900 308.81304 -7274.5973 0 -7243.2369 -422.10864 20631.103
1000 293.20428 -7267.7783 0 -7238.003 -3459.2985 20745.896
1100 307.19333 -7261.032 0 -7229.8362 -4059.2658 20882.671
1200 300 -7255.0675 0 -7224.6021 -4495.7756 20998.686
1300 300 -7259.4244 0 -7228.959 -5500.7167 21109.815
1400 300 -7266.3342 0 -7235.8688 -6996.9268 21249.033
1500 309.14664 -7276.5521 0 -7245.1579 -9854.0088 21365.047
1600 306.72473 -7276.827 0 -7245.6787 -11618.775 21489.61
1700 304.2066 -7275.7234 0 -7244.8308 -13977.049 21603.182
1800 300 -7275.8145 0 -7245.3491 -16910.13 21731.408
1900 292.59665 -7280.2143 0 -7250.5007 -20332.035 21858.414
2000 300.50593 -7275.6944 0 -7245.1776 -21045.085 21969.543
2100 293.80834 -7272.8027 0 -7242.966 -20752.104 22101.433
2200 300 -7272.9169 0 -7242.4515 -18905.895 22222.333
2300 292.33116 -7272.1269 0 -7242.4403 -18279.22 22339.568
2400 308.8105 -7269.1775 0 -7237.8174 -13554.606 22458.025
2500 307.8757 -7270.3785 0 -7239.1133 -13783.192 22581.367
2600 300 -7273.1821 0 -7242.7167 -13842.925 22708.372
2700 295.48445 -7269.0293 0 -7239.0225 -14868.543 22834.156
2800 302.07467 -7264.7268 0 -7234.0507 -13561.346 22948.95
2900 304.03422 -7260.7326 0 -7229.8575 -11126.104 23068.628
3000 300 -7264.6327 0 -7234.1673 -12265.417 23193.191
Loop time of 6.74849 on 4 procs for 3000 steps with 1708 atoms
Pair time (%) = 4.44794 (65.9102)
Neigh time (%) = 0.228236 (3.38204)
Comm time (%) = 0.691189 (10.2421)
Outpt time (%) = 0.861094 (12.7598)
Other time (%) = 0.520027 (7.70582)
Nlocal: 427 ave 440 max 419 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 782.25 ave 832 max 731 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 9691.75 ave 10205 max 9345 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 38767
Ave neighs/atom = 22.6973
Neighbor list builds = 210
Dangerous builds = 0
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