forked from lijiext/lammps
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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1 by 1 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 = 1.94786 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.065655433 -3.2595015 0 -3.1987293 -0.036254085 8602.1883
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200 0.060090071 -3.2531939 0 -3.1975731 -0.23134429 8635.3999
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400 0.060537254 -3.2509976 0 -3.1949629 -0.4307124 8675.8282
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600 0.060833381 -3.2466952 0 -3.1903864 -0.60309195 8713.3311
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800 0.061681012 -3.2413218 0 -3.1842284 -0.74857006 8752.7925
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1000 0.062387584 -3.2349276 0 -3.1771802 -0.87459498 8789.6707
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1200 0.063713197 -3.2276097 0 -3.1686353 -0.98058579 8825.4383
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1400 0.065408625 -3.2196611 0 -3.1591173 -1.0699564 8863.0337
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1600 0.067583821 -3.2110381 0 -3.1484809 -1.1460853 8897.2148
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1800 0.069328584 -3.2018539 0 -3.1376817 -1.2025675 8929.5481
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2000 0.071019398 -3.192111 0 -3.1263738 -1.243493 8960.5103
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2200 0.072997487 -3.1818704 0 -3.1143022 -1.2706215 9000.9304
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2400 0.075005457 -3.1712316 0 -3.1018048 -1.2835823 9031.5099
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2600 0.076848328 -3.1601006 0 -3.088968 -1.279733 9068.6358
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2800 0.078676694 -3.148775 0 -3.07595 -1.2664473 9100.4495
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3000 0.080718743 -3.137326 0 -3.0626108 -1.2445399 9131.0428
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3200 0.083100049 -3.1260245 0 -3.0491051 -1.2150134 9165.484
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3400 0.085430328 -3.1146626 0 -3.0355863 -1.1843864 9203.385
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3600 0.087402049 -3.1029496 0 -3.0220482 -1.1438487 9230.2535
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3800 0.089013695 -3.0908222 0 -3.0084291 -1.100499 9255.4996
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4000 0.089818767 -3.079408 0 -2.9962696 -1.0632516 9278.2794
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4200 0.085852921 -3.0668561 0 -2.9873886 -1.0383666 9305.2639
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4400 0.086203112 -3.0559681 0 -2.9761765 -1.0292349 9325.4147
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4600 0.086772028 -3.0437629 0 -2.9634447 -1.0212674 9358.4354
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4800 0.088200815 -3.0328504 0 -2.9512097 -1.027596 9392.0468
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5000 0.08942145 -3.0228831 0 -2.9401125 -1.0219214 9432.5895
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Loop time of 12.9899 on 1 procs for 5000 steps with 8141 atoms
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Pair time (%) = 11.1566 (85.8867)
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Neigh time (%) = 0.3929 (3.02466)
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Comm time (%) = 0.00858808 (0.0661137)
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Outpt time (%) = 0.113567 (0.874275)
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Other time (%) = 1.31825 (10.1483)
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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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