130 lines
4.5 KiB
Groff
130 lines
4.5 KiB
Groff
LAMMPS (5 Oct 2007)
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# 2d LJ crack simulation
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dimension 2
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boundary s s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.93
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Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
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region box block 0 100 0 40 -0.25 0.25
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create_box 5 box
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Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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Created 8141 atoms
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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mass 4 1.0
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mass 5 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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302 atoms in group lower
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region 2 block INF INF 38.75 INF INF INF
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group upper region 2
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302 atoms in group upper
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group boundary union lower upper
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604 atoms in group boundary
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group mobile subtract all boundary
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7537 atoms in group mobile
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region leftupper block INF 20 20 INF INF INF
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region leftlower block INF 20 INF 20 INF INF
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group leftupper region leftupper
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841 atoms in group leftupper
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group leftlower region leftlower
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841 atoms in group leftlower
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set group leftupper type 2
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841 settings made for type
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set group leftlower type 3
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841 settings made for type
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set group lower type 4
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302 settings made for type
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set group upper type 5
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302 settings made for type
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# initial velocities
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compute new mobile temp
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velocity mobile create 0.01 887723 temp new
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velocity upper set 0.0 0.3 0.0
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velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
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# fixes
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fix 1 all nve
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fix 2 boundary setforce NULL 0.0 0.0
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# run
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timestep 0.003
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thermo 200
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thermo_modify temp new
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neigh_modify exclude type 2 3
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dump 1 all atom 500 dump.crack
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run 5000
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Memory usage per processor = 1.48887 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.065997177 -3.2595015 0 -3.1984129 -0.035954718 8602.1883
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200 0.060038948 -3.253189 0 -3.1976155 -0.22766954 8635.1229
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400 0.060546481 -3.2510709 0 -3.1950277 -0.42828826 8674.4108
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600 0.060580716 -3.2468162 0 -3.1907413 -0.60041431 8714.1872
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800 0.060806514 -3.241348 0 -3.185064 -0.74528707 8753.0176
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1000 0.06181595 -3.2349944 0 -3.1777762 -0.8716433 8793.5158
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1200 0.063175404 -3.2277554 0 -3.1692788 -0.98049057 8819.7019
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1400 0.065129472 -3.2198034 0 -3.159518 -1.0694359 8855.3817
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1600 0.067258319 -3.2111274 0 -3.1488716 -1.1445455 8889.1999
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1800 0.069393919 -3.2019692 0 -3.1377365 -1.1995445 8930.2901
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2000 0.07128093 -3.1921624 0 -3.1261831 -1.2400341 8965.5702
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2200 0.073248099 -3.1818812 0 -3.114081 -1.2653291 8994.1741
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2400 0.075068232 -3.1711705 0 -3.1016856 -1.2777213 9035.0033
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2600 0.076794061 -3.160066 0 -3.0889837 -1.2759869 9070.0027
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2800 0.07876477 -3.1487145 0 -3.075808 -1.2642785 9102.721
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3000 0.080596945 -3.1372363 0 -3.0626339 -1.2393574 9139.2753
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3200 0.082282083 -3.1254232 0 -3.049261 -1.2059897 9165.9158
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3400 0.084294646 -3.1136555 0 -3.0356304 -1.1676855 9201.297
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3600 0.086725204 -3.102118 0 -3.0218431 -1.1268035 9229.7361
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3800 0.089269145 -3.090924 0 -3.0082944 -1.0904239 9261.5209
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4000 0.091383162 -3.0795096 0 -2.9949232 -1.0585032 9293.4417
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4200 0.092671959 -3.0678751 0 -2.9820957 -1.0394459 9327.7894
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4400 0.09056253 -3.0560492 0 -2.9722224 -1.0327842 9358.5052
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4600 0.088770595 -3.0446045 0 -2.9624363 -1.0281074 9387.8048
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4800 0.089473674 -3.0337454 0 -2.9509265 -1.023674 9423.1942
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5000 0.089916902 -3.023759 0 -2.9405298 -1.0178836 9448.3239
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Loop time of 5.34534 on 4 procs for 5000 steps with 8141 atoms
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Pair time (%) = 2.82892 (52.923)
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Neigh time (%) = 0.103983 (1.9453)
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Comm time (%) = 1.56182 (29.2182)
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Outpt time (%) = 0.110218 (2.06195)
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Other time (%) = 0.740409 (13.8515)
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Nlocal: 2035.25 ave 2064 max 2015 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Nghost: 198.25 ave 249 max 150 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 17849.5 ave 18249 max 17601 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Total # of neighbors = 71398
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Ave neighs/atom = 8.77018
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Neighbor list builds = 106
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Dangerous builds = 0
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