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lammps/examples/shear/log.shear.void.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# 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 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 eam
pair_coeff * * Ni_u3.eam
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 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# 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
timestep 0.001
run 100
Memory usage per processor = 1.96813 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
Loop time of 0.40687 on 1 procs for 100 steps with 1708 atoms
Pair time (%) = 0.385552 (94.7605)
Neigh time (%) = 0.0105622 (2.59596)
Comm time (%) = 0.00262928 (0.646221)
Outpt time (%) = 0.000127792 (0.0314086)
Other time (%) = 0.0079987 (1.96591)
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 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.03328 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679
200 298.46333 -7306.5409 0 -7276.2304 -6669.0732 19903.341
300 298.05646 -7303.4774 0 -7273.2081 -10334.9 20033.654
400 297.71277 -7298.5998 0 -7268.3655 -7644.8753 20112.791
500 300 -7301.3145 0 -7270.8479 -6327.722 20143.842
600 306.29328 -7291.192 0 -7260.0863 -1482.3063 20281.66
700 308.44794 -7289.4349 0 -7258.1103 -3026.5046 20394.034
800 300 -7282.5733 0 -7252.1067 -3555.2034 20513.867
900 300 -7273.9966 0 -7243.53 -1850.9526 20622.554
1000 300 -7266.6095 0 -7236.1429 -1119.6046 20741.011
1100 301.26482 -7261.9024 0 -7231.3073 -1647.8612 20874.123
1200 299.17066 -7259.2281 0 -7228.8457 -1938.4437 20998.686
1300 300 -7263.9553 0 -7233.4887 -3376.9235 21112.258
1400 300 -7270.1139 0 -7239.6473 -5846.3511 21249.033
1500 307.98903 -7273.6991 0 -7242.4211 -6121.5944 21366.268
1600 300 -7278.9972 0 -7248.5306 -9389.2139 21484.725
1700 300 -7279.8403 0 -7249.3737 -14440.631 21615.394
1800 309.55921 -7284.1875 0 -7252.7501 -14795.954 21727.745
1900 299.29406 -7282.5749 0 -7252.18 -15392.232 21848.644
2000 299.964 -7271.7156 0 -7241.2526 -19451.05 21968.322
2100 308.54552 -7272.2334 0 -7240.8989 -23685.178 22100.212
2200 308.49102 -7271.1314 0 -7239.8025 -20630.136 22219.89
2300 290.31543 -7268.9828 0 -7239.4997 -19028.307 22342.011
2400 299.15433 -7259.7686 0 -7229.3878 -14272.769 22459.246
2500 299.15088 -7260.7963 0 -7230.4159 -14923.448 22576.482
2600 301.27999 -7258.5805 0 -7227.9839 -15706.203 22702.266
2700 307.83121 -7254.9828 0 -7223.7209 -19761.07 22830.493
2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065
2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84
3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96
Loop time of 12.3962 on 1 procs for 3000 steps with 1708 atoms
Pair time (%) = 11.4662 (92.4971)
Neigh time (%) = 0.539913 (4.35546)
Comm time (%) = 0.0821109 (0.662385)
Outpt time (%) = 0.0712039 (0.574399)
Other time (%) = 0.23685 (1.91066)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1882 ave 1882 max 1882 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 38801 ave 38801 max 38801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 38801
Ave neighs/atom = 22.7172
Neighbor list builds = 205
Dangerous builds = 0
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