forked from lijiext/lammps
154 lines
5.5 KiB
Groff
154 lines
5.5 KiB
Groff
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LAMMPS (15 Feb 2016)
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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:445)
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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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#dump 2 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 250 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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run 5000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 80 56 1
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Memory usage per processor = 2.48017 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 -0.036239172 8605.5917
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200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101
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400 0.060533553 -3.2509973 0 -3.1949623 -0.4305406 8679.2464
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600 0.06082965 -3.2466949 0 -3.1903858 -0.6028531 8716.7569
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800 0.061677224 -3.2413215 0 -3.1842278 -0.7482749 8756.226
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1000 0.062383731 -3.2349273 0 -3.1771796 -0.87425132 8793.1116
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1200 0.063709246 -3.2276094 0 -3.1686347 -0.98020161 8828.8863
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1400 0.065404552 -3.2196608 0 -3.1591168 -1.0695384 8866.4893
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1600 0.067579602 -3.2110378 0 -3.1484804 -1.1456387 8900.6772
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1800 0.069324241 -3.2018536 0 -3.1376812 -1.2020999 8933.017
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2000 0.071014927 -3.1921108 0 -3.1263733 -1.2430105 8963.9853
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2200 0.072992881 -3.1818701 0 -3.1143017 -1.2701297 9004.4136
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2400 0.075000723 -3.1712313 0 -3.1018043 -1.2830866 9034.9991
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2600 0.076843477 -3.1601004 0 -3.0889675 -1.27924 9072.1325
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2800 0.078671706 -3.1487747 0 -3.0759495 -1.2659604 9103.9526
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3000 0.080713586 -3.1373277 0 -3.0626123 -1.2440673 9134.552
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3200 0.08309469 -3.1260242 0 -3.0491047 -1.214547 9169.0003
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3400 0.085424766 -3.1146623 0 -3.0355859 -1.1839326 9206.909
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3600 0.087396485 -3.1029493 0 -3.0220477 -1.143412 9233.783
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3800 0.089007987 -3.090822 0 -3.0084286 -1.1000791 9259.0348
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4000 0.089813071 -3.0794078 0 -2.9962692 -1.062847 9281.82
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4200 0.08584753 -3.0668559 0 -2.9873882 -1.037972 9308.8113
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4400 0.086197517 -3.0559678 0 -2.9761761 -1.028843 9328.9666
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4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
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4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
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5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
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Loop time of 7.03796 on 1 procs for 5000 steps with 8141 atoms
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Performance: 184144.324 tau/day, 710.433 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 5.9472 | 5.9472 | 5.9472 | 0.0 | 84.50
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Neigh | 0.36178 | 0.36178 | 0.36178 | 0.0 | 5.14
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Comm | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.06
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Output | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01
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Modify | 0.55 | 0.55 | 0.55 | 0.0 | 7.81
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Other | | 0.1739 | | | 2.47
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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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Total wall time: 0:00:07
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