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lammps/examples/crack/log.crack.22Jun07.liberty.4
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LAMMPS (22 June 2007)
# 2d LJ crack simulation
dimension 2
boundary s s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region box block 0 100 0 40 -0.25 0.25
create_box 5 box
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 8141 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
302 atoms in group lower
region 2 block INF INF 38.75 INF INF INF
group upper region 2
302 atoms in group upper
group boundary union lower upper
604 atoms in group boundary
group mobile subtract all boundary
7537 atoms in group mobile
region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF
group leftupper region leftupper
820 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
820 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
302 settings made for type
set group upper type 5
302 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.3 0.0
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce NULL 0.0 0.0
# run
timestep 0.003
thermo 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 1.59725 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065996472 -3.2595015 0 -3.1984136 -0.04302381 4792.6107
200 0.060047239 -3.2531973 0 -3.1976162 -0.27194148 4811.0322
400 0.060540328 -3.2510659 0 -3.1950283 -0.51122765 4832.8487
600 0.060577107 -3.2468136 0 -3.190742 -0.71796559 4855.0481
800 0.060812364 -3.241354 0 -3.1850647 -0.89095308 4876.899
1000 0.061815921 -3.2349951 0 -3.1777768 -1.0418483 4899.229
1200 0.063180751 -3.227761 0 -3.1692795 -1.1726472 4913.5762
1400 0.065132588 -3.2198103 0 -3.1595221 -1.279378 4933.6517
1600 0.067270882 -3.2111519 0 -3.1488844 -1.3695054 4952.9497
1800 0.0693778 -3.201954 0 -3.1377363 -1.4352657 4975.6762
2000 0.071252815 -3.1921529 0 -3.1261996 -1.4841334 4994.9699
2200 0.073149176 -3.181847 0 -3.1141384 -1.5151492 5011.4455
2400 0.074908709 -3.1710714 0 -3.1017341 -1.5320377 5034.0712
2600 0.076683014 -3.1599865 0 -3.0890069 -1.5392632 5049.8449
2800 0.078565789 -3.1486031 0 -3.0758808 -1.5361716 5070.8919
3000 0.080066913 -3.1368161 0 -3.0627043 -1.5207043 5089.9281
3200 0.081471767 -3.1247706 0 -3.0493584 -1.4971581 5105.9878
3400 0.08330546 -3.1128524 0 -3.035743 -1.4631308 5124.3294
3600 0.08531273 -3.1009259 0 -3.0219584 -1.4242782 5139.7334
3800 0.086420792 -3.0884931 0 -3.0085 -1.3812881 5151.9744
4000 0.085220498 -3.0759708 0 -2.9970887 -1.3501547 5163.5493
4200 0.08235554 -3.0634364 0 -2.9872062 -1.341062 5178.82
4400 0.08347755 -3.0521602 0 -2.9748914 -1.3473183 5192.4176
4600 0.084114334 -3.0389835 0 -2.9611253 -1.3384039 5209.5435
4800 0.085414901 -3.0273902 0 -2.9483282 -1.3365973 5232.9505
5000 0.087614902 -3.0176386 0 -2.9365402 -1.337001 5251.075
Loop time of 7.15681 on 4 procs for 5000 steps with 8141 atoms
Pair time (%) = 4.67775 (65.3608)
Neigh time (%) = 0.180912 (2.52784)
Comm time (%) = 1.1892 (16.6164)
Outpt time (%) = 0.174089 (2.4325)
Other time (%) = 0.934854 (13.0624)
Nlocal: 2035.25 ave 2062 max 2008 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 204.5 ave 246 max 175 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 17860.5 ave 18270 max 17548 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 71442
Ave neighs/atom = 8.77558
Neighbor list builds = 98
Dangerous builds = 0
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