forked from lijiext/lammps
131 lines
4.6 KiB
Groff
131 lines
4.6 KiB
Groff
LAMMPS (10 Jan 2012)
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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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1 by 1 by 1 MPI 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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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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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 = 2.06456 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883
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200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4
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400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283
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600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314
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800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927
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1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671
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1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386
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1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034
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1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152
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1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485
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2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106
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2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309
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2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102
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2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361
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2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45
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3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432
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3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844
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3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855
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3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539
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3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005
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4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281
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4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666
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4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174
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4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
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4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
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5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
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Loop time of 6.90229 on 1 procs for 5000 steps with 8141 atoms
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Pair time (%) = 5.71184 (82.7529)
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Neigh time (%) = 0.270525 (3.91935)
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Comm time (%) = 0.00593114 (0.0859301)
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Outpt time (%) = 0.063314 (0.91729)
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Other time (%) = 0.850676 (12.3246)
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Nlocal: 8141 ave 8141 max 8141 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 71389 ave 71389 max 71389 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 71389
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Ave neighs/atom = 8.76907
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Neighbor list builds = 100
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Dangerous builds = 0
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