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lammps/examples/shear/log.shear.22Jun07.linux.1
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LAMMPS (22 June 2007)
# 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 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
timestep 0.001
run 100
Memory usage per processor = 1.92854 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
Loop time of 1.25061 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 1.16404 (93.0782)
Neigh time (%) = 0.037578 (3.00478)
Comm time (%) = 0.012906 (1.03198)
Outpt time (%) = 0.001262 (0.100911)
Other time (%) = 0.034818 (2.78409)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45975
Ave neighs/atom = 24.0455
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 = 2.00339 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083
200 295.48797 -8257.8787 0 -8222.6759 2179.0845 19913.732
300 292.48667 -8250.5584 0 -8215.7131 2.9847512 20043.736
400 304.93883 -8245.9033 0 -8209.5745 179.50544 20125.384
500 294.27283 -8241.2854 0 -8206.2272 829.41012 20145.713
600 302.25208 -8230.3821 0 -8194.3734 4273.5024 20285.46
700 300 -8223.3443 0 -8187.6038 6565.4269 20406.893
800 303.62781 -8211.0391 0 -8174.8665 8116.0638 20515.088
900 297.87427 -8197.7869 0 -8162.2997 10317.159 20621.333
1000 300 -8181.081 0 -8145.3406 13621.801 20748.339
1100 307.26338 -8166.9162 0 -8130.3105 17420.976 20877.786
1200 300.29796 -8153.8084 0 -8118.0325 20385.904 20986.474
1300 300 -8147.0071 0 -8111.2667 21178.857 21115.921
1400 300 -8137.1276 0 -8101.3872 21423.889 21246.59
1500 308.75316 -8131.6139 0 -8094.8306 20067.792 21365.047
1600 300 -8133.2906 0 -8097.5501 16682.824 21477.398
1700 308.52741 -8149.3473 0 -8112.5909 11697.908 21599.518
1800 300 -8152.6978 0 -8116.9573 9550.2281 21737.514
1900 308.57591 -8146.2494 0 -8109.4873 9662.4382 21859.635
2000 308.26812 -8146.4139 0 -8109.6884 9661.2057 21976.871
2100 302.17107 -8146.0627 0 -8110.0636 8521.2058 22094.106
2200 305.08447 -8151.7703 0 -8115.4241 4427.9711 22218.669
2300 300 -8166.2097 0 -8130.4693 -1334.8828 22346.896
2400 304.42128 -8165.4861 0 -8129.219 -931.52307 22464.131
2500 291.59698 -8160.1078 0 -8125.3684 2248.0287 22592.358
2600 304.33702 -8161.3244 0 -8125.0673 3566.8213 22704.709
2700 308.4539 -8163.6628 0 -8126.9152 1887.5801 22825.608
2800 309.42404 -8163.7723 0 -8126.9092 -395.06508 22946.507
2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176
3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969
Loop time of 41.7807 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 38.0687 (91.1155)
Neigh time (%) = 2.03169 (4.86276)
Comm time (%) = 0.401437 (0.960819)
Outpt time (%) = 0.279676 (0.66939)
Other time (%) = 0.999203 (2.39154)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2089 ave 2089 max 2089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45088 ave 45088 max 45088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45088
Ave neighs/atom = 23.5816
Neighbor list builds = 216
Dangerous builds = 0
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