Homec4science
Diffusion lammps (lammm-master) Browse

lammps/examples/crack/log.crack.10Sep10.linux.4
8a8c46a372b0lammm-master

Last Change
Raw File

log.crack.10Sep10.linux.4
View Options

LAMMPS (10 Sep 2010)
# 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
841 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
841 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 = 1.7559 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883
200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231
400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411
600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874
800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382
1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003
1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905
2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706
2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036
2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757
3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163
3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975
3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
Loop time of 3.53568 on 4 procs for 5000 steps with 8141 atoms
Pair time (%) = 2.69277 (76.1598)
Neigh time (%) = 0.104489 (2.95528)
Comm time (%) = 0.259744 (7.34635)
Outpt time (%) = 0.102149 (2.8891)
Other time (%) = 0.37653 (10.6494)
Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 198 ave 248 max 150 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 17850 ave 18250 max 17601 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 71400
Ave neighs/atom = 8.77042
Neighbor list builds = 106
Dangerous builds = 0
c4science · Help