forked from lijiext/lammps
130 lines
4.5 KiB
Groff
130 lines
4.5 KiB
Groff
LAMMPS (9 Jan 2009)
|
|
# 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 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 = 1.98601 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883
|
|
200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4
|
|
400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283
|
|
600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314
|
|
800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927
|
|
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671
|
|
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386
|
|
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034
|
|
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152
|
|
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485
|
|
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106
|
|
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309
|
|
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102
|
|
2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361
|
|
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45
|
|
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432
|
|
3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844
|
|
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855
|
|
3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539
|
|
3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005
|
|
4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281
|
|
4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666
|
|
4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174
|
|
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
|
|
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
|
|
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
|
|
Loop time of 12.9325 on 1 procs for 5000 steps with 8141 atoms
|
|
|
|
Pair time (%) = 11.0996 (85.8272)
|
|
Neigh time (%) = 0.390668 (3.02083)
|
|
Comm time (%) = 0.00825334 (0.0638187)
|
|
Outpt time (%) = 0.124432 (0.962167)
|
|
Other time (%) = 1.30954 (10.126)
|
|
|
|
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
|