forked from lijiext/lammps
130 lines
4.5 KiB
Groff
130 lines
4.5 KiB
Groff
LAMMPS (7 Jul 2009)
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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 = 1.7559 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883
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200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231
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400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411
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600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874
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800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178
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1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161
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1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022
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1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382
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1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003
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1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905
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2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706
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2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745
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2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036
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2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031
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2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214
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3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757
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3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163
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3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975
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3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367
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3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789
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4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379
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4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647
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4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524
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4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
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4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
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5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
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Loop time of 5.5379 on 4 procs for 5000 steps with 8141 atoms
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Pair time (%) = 2.86639 (51.7594)
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Neigh time (%) = 0.104593 (1.88867)
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Comm time (%) = 1.65682 (29.9178)
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Outpt time (%) = 0.119137 (2.1513)
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Other time (%) = 0.790966 (14.2828)
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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 ave 248 max 150 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 17850 ave 18250 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 = 71400
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Ave neighs/atom = 8.77042
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Neighbor list builds = 106
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Dangerous builds = 0
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