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lammps/examples/crack/log.5Oct16.crack.g++.1
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LAMMPS (5 Oct 2016)
# 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)
1 by 1 by 1 MPI 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
neigh_modify exclude type 2 3
#dump 1 all atom 500 dump.crack
#dump 2 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 250 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
run 5000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 80 56 1
Memory usage per processor = 2.48017 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917
200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101
400 0.060533553 -3.2509973 0 -3.1949623 -0.4305406 8679.2464
600 0.06082965 -3.2466949 0 -3.1903858 -0.6028531 8716.7569
800 0.061677224 -3.2413215 0 -3.1842278 -0.7482749 8756.226
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87425132 8793.1116
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98020161 8828.8863
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0695384 8866.4893
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1456387 8900.6772
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2020999 8933.017
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2430105 8963.9853
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2701297 9004.4136
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2830866 9034.9991
2600 0.076843477 -3.1601004 0 -3.0889675 -1.27924 9072.1325
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2659604 9103.9526
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2440673 9134.552
3200 0.08309469 -3.1260242 0 -3.0491047 -1.214547 9169.0003
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1839326 9206.909
3600 0.087396485 -3.1029493 0 -3.0220477 -1.143412 9233.783
3800 0.089007987 -3.090822 0 -3.0084286 -1.1000791 9259.0348
4000 0.089813071 -3.0794078 0 -2.9962692 -1.062847 9281.82
4200 0.08584753 -3.0668559 0 -2.9873882 -1.037972 9308.8113
4400 0.086197517 -3.0559678 0 -2.9761761 -1.028843 9328.9666
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
Loop time of 6.89346 on 1 procs for 5000 steps with 8141 atoms
Performance: 188004.255 tau/day, 725.325 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 84.19
Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 5.43
Comm | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.06
Output | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01
Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 7.78
Other | | 0.1744 | | | 2.53
Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 71389 ave 71389 max 71389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 71389
Ave neighs/atom = 8.76907
Neighbor list builds = 100
Dangerous builds = 0
Total wall time: 0:00:06
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