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lammps/examples/crack/log.5Oct16.crack.g++.4
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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)
2 by 2 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 = 2.48163 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917
200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331
400 0.06054278 -3.2510706 0 -3.1950271 -0.42811733 8677.8288
600 0.060576995 -3.246816 0 -3.1907408 -0.60017647 8717.6131
800 0.060802753 -3.2413477 0 -3.1850635 -0.74499308 8756.4512
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87130079 8796.9575
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98010628 8823.1488
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0690179 8858.8358
1600 0.06725411 -3.2111272 0 -3.148871 -1.1440993 8892.6607
1800 0.069389572 -3.2019689 0 -3.137736 -1.199078 8933.7591
2000 0.071276448 -3.1921621 0 -3.1261826 -1.239553 8969.0463
2200 0.073243486 -3.1818809 0 -3.1140805 -1.264839 8997.6559
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2772278 9038.4932
2600 0.076789207 -3.1600658 0 -3.0889832 -1.2754953 9073.4997
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2637926 9106.2245
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2388824 9142.7862
3200 0.08227693 -3.125423 0 -3.0492605 -1.2055283 9169.4322
3400 0.084289444 -3.1136554 0 -3.03563 -1.1672422 9204.8205
3600 0.086720297 -3.1021183 0 -3.0218427 -1.126381 9233.2656
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0899774 9265.4143
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0580229 9297.6799
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0390124 9331.6135
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0323741 9362.2075
4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949
4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031
Loop time of 1.97398 on 4 procs for 5000 steps with 8141 atoms
Performance: 656540.037 tau/day, 2532.948 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4909 | 1.5203 | 1.5671 | 2.3 | 77.02
Neigh | 0.10125 | 0.10271 | 0.10657 | 0.7 | 5.20
Comm | 0.076516 | 0.13066 | 0.15771 | 8.8 | 6.62
Output | 0.00077796 | 0.00082064 | 0.00091672 | 0.2 | 0.04
Modify | 0.13725 | 0.14082 | 0.14325 | 0.6 | 7.13
Other | | 0.07865 | | | 3.98
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 18247 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
Total wall time: 0:00:01
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